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convert tabs to spaces, remove extra spaces, fix comments

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danielque
2023-08-09 16:49:09 +02:00
parent 633058e1ab
commit d560b34214
47 changed files with 1263 additions and 1266 deletions
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14
examples/group_energy.py
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@ -6,11 +6,11 @@
# return distance sq between 2 atoms with PBC # return distance sq between 2 atoms with PBC
def distance(box,x1,y1,z1,x2,y2,z2): def distance(box,x1,y1,z1,x2,y2,z2):
delx = x2 - x1 delx = x2 - x1
dely = y2 - y1 dely = y2 - y1
delz = z2 - z1 delz = z2 - z1
xprd = box[3] - box[0] xprd = box[3] - box[0]
yprd = box[4] - box[1] yprd = box[4] - box[1]
zprd = box[5] - box[2] zprd = box[5] - box[2]
@ -30,7 +30,7 @@ def distance(box,x1,y1,z1,x2,y2,z2):
delz += zprd delz += zprd
else: else:
delz -= zprd delz -= zprd
distsq = delx*delx + dely*dely + delz*delz distsq = delx*delx + dely*dely + delz*delz
return distsq return distsq
@ -39,10 +39,10 @@ def distance(box,x1,y1,z1,x2,y2,z2):
if len(argv) < 3: if len(argv) < 3:
raise StandardError,"group_energy.py data.file dump.file1 dump.file2 ..." raise StandardError,"group_energy.py data.file dump.file1 dump.file2 ..."
dt = data(argv[1]) # data file dt = data(argv[1]) # data file
q = dt.get("Atoms",4) q = dt.get("Atoms",4)
files = ' '.join(argv[2:]) # dump files files = ' '.join(argv[2:]) # dump files
d = dump(files,0) d = dump(files,0)
d.map(1,"id",2,"type",3,"x",4,"y",5,"z") d.map(1,"id",2,"type",3,"x",4,"y",5,"z")
@ -97,8 +97,8 @@ while 1:
rsq = distance(box,x1[i],y1[i],z1[i],x2[j],y2[j],z2[j]) rsq = distance(box,x1[i],y1[i],z1[i],x2[j],y2[j],z2[j])
if rsq < maxcut_sq: if rsq < maxcut_sq:
eng_coul,eng_vdwl = p.single(rsq,typei,type2[j],qi,q[id2[j]]) eng_coul,eng_vdwl = p.single(rsq,typei,type2[j],qi,q[id2[j]])
e_coul_sum += eng_coul e_coul_sum += eng_coul
e_vdwl_sum += eng_vdwl e_vdwl_sum += eng_vdwl
print "eng_coul = %g at timestep %d" % (e_coul_sum,time) print "eng_coul = %g at timestep %d" % (e_coul_sum,time)
print "eng_vdwl = %g at timestep %d" % (e_vdwl_sum,time) print "eng_vdwl = %g at timestep %d" % (e_vdwl_sum,time)

2
examples/test_cdata.py
View File

@ -30,5 +30,5 @@ c.select("A","B","C","linebox","organelle","nuchalf")
g = gl(c) g = gl(c)
v = vcr(g) v = vcr(g)
print "all done ... type CTRL-D to exit Pizza.py" print "all done ... type CTRL-D to exit Pizza.py"

4
examples/test_data.py
View File

@ -1,5 +1,5 @@
# simple test of data tool # simple test of data tool
# requires files/data.micelle # requires files/data.micelle and dump.micelle
# creates tmp.data # creates tmp.data
d = data("files/data.micelle") d = data("files/data.micelle")
@ -24,7 +24,7 @@ while 1:
index,time,flag = d.iterator(flag) index,time,flag = d.iterator(flag)
if flag == -1: break if flag == -1: break
time,box,atoms,bonds,tris,lines= d.viz(index) time,box,atoms,bonds,tris,lines= d.viz(index)
d.write("tmp.data") d.write("tmp.data")
print "all done ... type CTRL-D to exit Pizza.py" print "all done ... type CTRL-D to exit Pizza.py"

1
examples/test_vcr.py
View File

@ -1,5 +1,4 @@
# simple test of vcr tool # simple test of vcr tool
# requires files/bucky*png files
d = dump("files/dump.micelle") d = dump("files/dump.micelle")
dt = data("files/data.micelle") dt = data("files/data.micelle")

44
scripts/bond_distribute.py
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@ -1,6 +1,6 @@
#!/usr/bin/python #!/usr/bin/python
# Script: bond_distribute.py # Script: bond_distribute.py
# Purpose: binned bond length distributions by bond type # Purpose: binned bond length distributions by bond type
# Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ... # Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ...
# datafile = lammps data file # datafile = lammps data file
@ -25,7 +25,7 @@ if len(argv) < 7:
raise StandardError, \ raise StandardError, \
"Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ..." "Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ..."
dt = data(argv[1]) dt = data(argv[1])
nbins = int(argv[2]) nbins = int(argv[2])
rmin = float(argv[3]) rmin = float(argv[3])
rmax = float(argv[4]) rmax = float(argv[4])
@ -49,8 +49,8 @@ for i in xrange(nbonds): ntypes = max(bond[i][1],ntypes)
ntypes = int(ntypes) ntypes = int(ntypes)
ncount = ntypes * [0] ncount = ntypes * [0]
bin = nbins * [0] bin = nbins * [0]
for i in xrange(nbins): for i in xrange(nbins):
bin[i] = ntypes * [0] bin[i] = ntypes * [0]
# read snapshots one-at-a-time # read snapshots one-at-a-time
@ -60,24 +60,24 @@ d.map(1,"id",2,"type",3,"x",4,"y",5,"z")
while 1: while 1:
time = d.next() time = d.next()
if time == -1: break if time == -1: break
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo, box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi) d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi)
xprd = box[3] - box[0] xprd = box[3] - box[0]
yprd = box[4] - box[1] yprd = box[4] - box[1]
zprd = box[5] - box[2] zprd = box[5] - box[2]
d.unscale() d.unscale()
d.sort() d.sort()
x,y,z = d.vecs(time,"x","y","z") x,y,z = d.vecs(time,"x","y","z")
for i in xrange(nbonds): for i in xrange(nbonds):
delx = x[jatom[i]] - x[iatom[i]] delx = x[jatom[i]] - x[iatom[i]]
dely = y[jatom[i]] - y[iatom[i]] dely = y[jatom[i]] - y[iatom[i]]
delz = z[jatom[i]] - z[iatom[i]] delz = z[jatom[i]] - z[iatom[i]]
if abs(delx) > 0.5*xprd: if abs(delx) > 0.5*xprd:
if delx < 0.0: if delx < 0.0:
delx += xprd delx += xprd
@ -93,30 +93,30 @@ while 1:
delz += zprd delz += zprd
else: else:
delz -= zprd delz -= zprd
r = sqrt(delx*delx + dely*dely + delz*delz) r = sqrt(delx*delx + dely*dely + delz*delz)
ibin = int(nbins*(r - rmin)/(rmax - rmin) + 0.5) ibin = int(nbins*(r - rmin)/(rmax - rmin) + 0.5)
if ((ibin >= 0) and (ibin <= nbins-1)): if ((ibin >= 0) and (ibin <= nbins-1)):
bin[ibin][btype[i]] += nbins bin[ibin][btype[i]] += nbins
ncount[btype[i]] += 1 ncount[btype[i]] += 1
else: else:
print "Warning: bond distance outside specified range" print "Warning: bond distance outside specified range"
print "Bond type:", btype[i]+1 print "Bond type:", btype[i]+1
print "Bond number:", i print "Bond number:", i
print time, print time,
print print
print "Printing bond distance normalized distribution to",outfile print "Printing bond distance normalized distribution to",outfile
fp = open(outfile,"w") fp = open(outfile,"w")
rrange = rmax - rmin rrange = rmax - rmin
for i in xrange(nbins): for i in xrange(nbins):
print >>fp, rmin + rrange*float(i)/float(nbins), print >>fp, rmin + rrange*float(i)/float(nbins),
for j in xrange(ntypes): for j in xrange(ntypes):
if (ncount[j] > 0): if (ncount[j] > 0):
print >>fp, float(bin[i][j])/float(ncount[j])/rrange, print >>fp, float(bin[i][j])/float(ncount[j])/rrange,
else: else:
print >>fp, 0.0, print >>fp, 0.0,
print >>fp print >>fp
fp.close() fp.close()

14
scripts/cluster.py
View File

@ -31,11 +31,11 @@ def distance(atom1,atom2,box):
x2 = atom2[2] x2 = atom2[2]
y2 = atom2[3] y2 = atom2[3]
z2 = atom2[4] z2 = atom2[4]
delx = x2 - x1 delx = x2 - x1
dely = y2 - y1 dely = y2 - y1
delz = z2 - z1 delz = z2 - z1
xprd = box[3] - box[0] xprd = box[3] - box[0]
yprd = box[4] - box[1] yprd = box[4] - box[1]
zprd = box[5] - box[2] zprd = box[5] - box[2]
@ -55,7 +55,7 @@ def distance(atom1,atom2,box):
delz += zprd delz += zprd
else: else:
delz -= zprd delz -= zprd
distsq = delx*delx + dely*dely + delz*delz distsq = delx*delx + dely*dely + delz*delz
return distsq return distsq
@ -92,7 +92,7 @@ while 1:
sys.stdout.flush() sys.stdout.flush()
# loop over all type1 atoms # loop over all type1 atoms
n = len(atoms) n = len(atoms)
for i in xrange(n): for i in xrange(n):
itype = atoms[i][1] itype = atoms[i][1]
@ -101,15 +101,15 @@ while 1:
# loop over all type2 atoms # loop over all type2 atoms
# increment cluster count if distance is within cutoff # increment cluster count if distance is within cutoff
for j in xrange(n): for j in xrange(n):
jtype = atoms[j][1] jtype = atoms[j][1]
if jtype != type2 or i == j: continue if jtype != type2 or i == j: continue
distsq = distance(atoms[i],atoms[j],box) distsq = distance(atoms[i],atoms[j],box)
if distsq < cutsq: ncount += 1 if distsq < cutsq: ncount += 1
# increment histogram count # increment histogram count
if ncount >= nbin: cluster[nbin-1] += 1 if ncount >= nbin: cluster[nbin-1] += 1
else: cluster[ncount] += 1 else: cluster[ncount] += 1

18
scripts/density.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/python
# Script: density.py # Script: density.py
# Purpose: binned atom density by atom type # Purpose: binned atom density by atom type
@ -43,19 +43,19 @@ while 1:
bin = nbins * [0] bin = nbins * [0]
for i in xrange(nbins): bin[i] = ntypes * [0] for i in xrange(nbins): bin[i] = ntypes * [0]
first = 0 first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo, box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi) d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi)
vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2]) vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2])
if direction == "x": type,x = d.vecs(time,"type","x") if direction == "x": type,x = d.vecs(time,"type","x")
elif direction == "y": type,x = d.vecs(time,"type","y") elif direction == "y": type,x = d.vecs(time,"type","y")
elif direction == "z": type,x = d.vecs(time,"type","z") elif direction == "z": type,x = d.vecs(time,"type","z")
type = map(int,type) type = map(int,type)
natoms = len(type) natoms = len(type)
for i in xrange(natoms): type[i] -= 1 for i in xrange(natoms): type[i] -= 1
for i in xrange(natoms): for i in xrange(natoms):
ibin = int(nbins*x[i] + 0.5) ibin = int(nbins*x[i] + 0.5)
if (ibin < 0): ibin += nbins if (ibin < 0): ibin += nbins
@ -63,15 +63,15 @@ while 1:
bin[ibin][type[i]] += nbins/vol bin[ibin][type[i]] += nbins/vol
nsnaps += 1 nsnaps += 1
print time, print time,
print print
print "Printing ", direction, "-directional density distribution in mol/L to",outfile print "Printing ", direction, "-directional density distribution in mol/L to",outfile
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
fp = open(outfile,"w") fp = open(outfile,"w")
for i in xrange(nbins): for i in xrange(nbins):
print >>fp, float(i)/float(nbins), print >>fp, float(i)/float(nbins),
for j in xrange(ntypes): for j in xrange(ntypes):
print >>fp, conversion*bin[i][j]/nsnaps, print >>fp, conversion*bin[i][j]/nsnaps,
print >>fp print >>fp
fp.close() fp.close()

18
scripts/density2d.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/python
# Script: density2d.py # Script: density2d.py
# Purpose: binned atom density by atom type # Purpose: binned atom density by atom type
@ -65,12 +65,12 @@ while 1:
ntypes = int(ntypes) ntypes = int(ntypes)
bin = np.zeros(shape=(nbins,nbins,ntypes)) bin = np.zeros(shape=(nbins,nbins,ntypes))
first = 0 first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo, box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi) d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi)
vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2]) vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2])
if direction == "z": if direction == "z":
type,x,y,z = d.vecs(time,"type","x","y","z") type,x,y,z = d.vecs(time,"type","x","y","z")
bidirect = 'x/y' bidirect = 'x/y'
dx = box[3] - box[0] dx = box[3] - box[0]
@ -90,7 +90,7 @@ while 1:
y0 = box[2] + float(dy)/float(nbins)/2.0 y0 = box[2] + float(dy)/float(nbins)/2.0
zmax = min(zmax,box[4]) zmax = min(zmax,box[4])
zmin = max(zmin,box[1]) zmin = max(zmin,box[1])
elif direction == "x": elif direction == "x":
type,x,y,z = d.vecs(time,"type","y","z","x") type,x,y,z = d.vecs(time,"type","y","z","x")
bidirect = 'y/z' bidirect = 'y/z'
dx = box[4] - box[1] dx = box[4] - box[1]
@ -105,7 +105,7 @@ while 1:
type = map(int,type) type = map(int,type)
natoms = len(type) natoms = len(type)
for i in xrange(natoms): type[i] -= 1 for i in xrange(natoms): type[i] -= 1
for i in xrange(natoms): for i in xrange(natoms):
ibin = int(nbins*x[i]) ibin = int(nbins*x[i])
jbin = int(nbins*y[i]) jbin = int(nbins*y[i])
@ -119,10 +119,10 @@ while 1:
nsnaps += 1 nsnaps += 1
print time, print time,
print print
print "Printing %s-mapped density distribution for %s-slice [%.2f,%.2f] in mol/L to %s" %(bidirect, direction, zmin, zmax, outfile) print "Printing %s-mapped density distribution for %s-slice [%.2f,%.2f] in mol/L to %s" %(bidirect, direction, zmin, zmax, outfile)
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
fp = open(outfile,"w") fp = open(outfile,"w")
# '''Uncomment for column headers. Commented for consistency with density.py''' # '''Uncomment for column headers. Commented for consistency with density.py'''
# print >>fp, " %8s %8s " %('ra', 'rb'), # print >>fp, " %8s %8s " %('ra', 'rb'),
@ -134,5 +134,5 @@ for i in xrange(nbins):
print >>fp, " %8.3f %8.3f " %(float(i)/float(nbins)*float(dx)+float(x0), float(j)/float(nbins)*float(dy)+float(y0)), print >>fp, " %8.3f %8.3f " %(float(i)/float(nbins)*float(dx)+float(x0), float(j)/float(nbins)*float(dy)+float(y0)),
for k in xrange(ntypes): for k in xrange(ntypes):
print >>fp, " %8.3f " % (conversion*bin[j][i][k]/nsnaps), print >>fp, " %8.3f " % (conversion*bin[j][i][k]/nsnaps),
print >>fp print >>fp
fp.close() fp.close()

16
scripts/density_area.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/python
# Script: density_area.py # Script: density_area.py
# Purpose: binned atom density by atom type and running area under the curve # Purpose: binned atom density by atom type and running area under the curve
@ -46,19 +46,19 @@ while 1:
bin = nbins * [0] bin = nbins * [0]
for i in xrange(nbins): bin[i] = ntypes * [0] for i in xrange(nbins): bin[i] = ntypes * [0]
first = 0 first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo, box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi) d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi)
vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2]) vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2])
if direction == "x": type,x = d.vecs(time,"type","x") if direction == "x": type,x = d.vecs(time,"type","x")
elif direction == "y": type,x = d.vecs(time,"type","y") elif direction == "y": type,x = d.vecs(time,"type","y")
elif direction == "z": type,x = d.vecs(time,"type","z") elif direction == "z": type,x = d.vecs(time,"type","z")
type = map(int,type) type = map(int,type)
natoms = len(type) natoms = len(type)
for i in xrange(natoms): type[i] -= 1 for i in xrange(natoms): type[i] -= 1
for i in xrange(natoms): for i in xrange(natoms):
ibin = int(nbins*x[i] + 0.5) ibin = int(nbins*x[i] + 0.5)
if (ibin < 0): ibin += nbins if (ibin < 0): ibin += nbins
@ -66,12 +66,12 @@ while 1:
bin[ibin][type[i]] += nbins/vol bin[ibin][type[i]] += nbins/vol
nsnaps += 1 nsnaps += 1
print time, print time,
print print
print "Printing ",direction,"-directional density distribution in mol/L to", \ print "Printing ",direction,"-directional density distribution in mol/L to", \
outfile outfile
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
# Output as x, density_1, area_1, ... # Output as x, density_1, area_1, ...
fp = open(outfile,"w") fp = open(outfile,"w")
@ -93,5 +93,5 @@ for i in xrange(nbins):
yden[i][j] = conversion*bin[i][j]/nsnaps yden[i][j] = conversion*bin[i][j]/nsnaps
sum[j] += 0.5 * (xden[i] - xden[i-1]) * (yden[i][j] + yden[i-1][j]) sum[j] += 0.5 * (xden[i] - xden[i-1]) * (yden[i][j] + yden[i-1][j])
print >>fp, yden[i][j], sum[j], print >>fp, yden[i][j], sum[j],
print >>fp print >>fp
fp.close() fp.close()

22
scripts/distance.py
View File

@ -1,6 +1,6 @@
#!/usr/bin/python #!/usr/bin/python
# Script: distance.py # Script: distance.py
# Purpose: check if any atom pairs are closer than specified distance # Purpose: check if any atom pairs are closer than specified distance
# Syntax: distance.py maxcut dump.file1 dump.file2 ... # Syntax: distance.py maxcut dump.file1 dump.file2 ...
# maxcut = flag atoms which are less than this distance apart # maxcut = flag atoms which are less than this distance apart
@ -13,11 +13,11 @@ from math import sqrt
if len(argv) < 3: if len(argv) < 3:
raise StandardError,"distance.py maxcut dump.file1 dump.file2 ..." raise StandardError,"distance.py maxcut dump.file1 dump.file2 ..."
maxcut = float(argv[1]) maxcut = float(argv[1])
maxcut_sq = maxcut*maxcut maxcut_sq = maxcut*maxcut
files = ' '.join(argv[2:]) # dump files files = ' '.join(argv[2:]) # dump files
d = dump(files,0) d = dump(files,0)
d.map(1,"id",2,"type",3,"x",4,"y",5,"z") d.map(1,"id",2,"type",3,"x",4,"y",5,"z")
@ -35,10 +35,10 @@ while 1:
xprd = box[3] - box[0] xprd = box[3] - box[0]
yprd = box[4] - box[1] yprd = box[4] - box[1]
zprd = box[5] - box[2] zprd = box[5] - box[2]
for i in xrange(n): for i in xrange(n):
for j in xrange(i+1,n): for j in xrange(i+1,n):
delx = x[j] - x[i] delx = x[j] - x[i]
if abs(delx) > 0.5*xprd: if abs(delx) > 0.5*xprd:
if delx < 0.0: if delx < 0.0:
@ -46,7 +46,7 @@ while 1:
else: else:
delx -= xprd delx -= xprd
if (delx*delx < maxcut_sq): if (delx*delx < maxcut_sq):
dely = y[j] - y[i] dely = y[j] - y[i]
if abs(dely) > 0.5*yprd: if abs(dely) > 0.5*yprd:
if dely < 0.0: if dely < 0.0:
@ -54,17 +54,17 @@ while 1:
else: else:
dely -= yprd dely -= yprd
if ((dely*dely + delx*delx) < maxcut_sq): if ((dely*dely + delx*delx) < maxcut_sq):
delz = z[j] - z[i] delz = z[j] - z[i]
if abs(delz) > 0.5*zprd: if abs(delz) > 0.5*zprd:
if delz < 0.0: if delz < 0.0:
delz += zprd delz += zprd
else: else:
delz -= zprd delz -= zprd
rsq = delx*delx + dely*dely + delz*delz rsq = delx*delx + dely*dely + delz*delz
if rsq < maxcut_sq: if rsq < maxcut_sq:
print "time = %d, id[i] = %d, id[j] = %d," \ print "time = %d, id[i] = %d, id[j] = %d," \
" type[i] = %d, type[j] = %d, distance = %g" % \ " type[i] = %d, type[j] = %d, distance = %g" % \
(time, id[i], id[j], type[i], type[j], sqrt(rsq)) (time, id[i], id[j], type[i], type[j], sqrt(rsq))

30
scripts/flux.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/python
# Script: flux.py # Script: flux.py
# Purpose: flux of atoms through a user-defined plane # Purpose: flux of atoms through a user-defined plane
@ -41,38 +41,38 @@ flag = 0
while 1: while 1:
which,time,flag = d.iterator(flag) which,time,flag = d.iterator(flag)
if flag == -1: break if flag == -1: break
if direction == "x": if direction == "x":
id,type,x = d.vecs(time,"id","type","x") id,type,x = d.vecs(time,"id","type","x")
lo = d.snaps[which].xlo lo = d.snaps[which].xlo
hi = d.snaps[which].xhi hi = d.snaps[which].xhi
elif direction == "y": elif direction == "y":
id,type,x = d.vecs(time,"id","type","y") id,type,x = d.vecs(time,"id","type","y")
lo = d.snaps[which].ylo lo = d.snaps[which].ylo
hi = d.snaps[which].yhi hi = d.snaps[which].yhi
elif direction == "z": elif direction == "z":
id,type,x = d.vecs(time,"id","type","z") id,type,x = d.vecs(time,"id","type","z")
lo = d.snaps[which].zlo lo = d.snaps[which].zlo
hi = d.snaps[which].zhi hi = d.snaps[which].zhi
prd = hi - lo prd = hi - lo
plane = lo + scaled_plane*prd plane = lo + scaled_plane*prd
print time, print time,
sys.stdout.flush() sys.stdout.flush()
natoms = len(x) natoms = len(x)
if jconfig == 0: x_initial = (natoms+1) * [0] if jconfig == 0: x_initial = (natoms+1) * [0]
jconfig += 1 jconfig += 1
typeflux = ntypes * [0] typeflux = ntypes * [0]
for i in xrange(natoms): for i in xrange(natoms):
id[i] = int(id[i]) id[i] = int(id[i])
type[i] = int(type[i]) type[i] = int(type[i])
if jconfig == 1: x_initial[id[i]] = x[i] if jconfig == 1: x_initial[id[i]] = x[i]
if x_initial[id[i]] < plane and x[i] > plane : if x_initial[id[i]] < plane and x[i] > plane :
crossings = int((x[i] - plane)/prd) + 1 crossings = int((x[i] - plane)/prd) + 1
typeflux[type[i]] += crossings typeflux[type[i]] += crossings
elif x_initial[id[i]] > plane and x[i] < plane : elif x_initial[id[i]] > plane and x[i] < plane :
crossings = int((plane - x[i])/prd) + 1 crossings = int((plane - x[i])/prd) + 1
@ -83,5 +83,5 @@ while 1:
print >>f,typeflux[j+1], print >>f,typeflux[j+1],
print >>f print >>f
print print
f.close() f.close()

2
scripts/movie.py
View File

@ -4,7 +4,7 @@
# Purpose: create images from LAMMPS dump snapshots # Purpose: create images from LAMMPS dump snapshots
# Syntax: movie.py raster/svg theta phi dump.1 dump.2 ... # Syntax: movie.py raster/svg theta phi dump.1 dump.2 ...
# raster/svg = style of image to create # raster/svg = style of image to create
# theta/phi = vertical (z) and azimuthal angle to view from # theta/phi = vertical (z) and azimuthal angle to view from
# files = one or more dump files # files = one or more dump files
# Example: movie.py svg 60 130 dump.* # Example: movie.py svg 60 130 dump.*
# Author: Steve Plimpton (Sandia) # Author: Steve Plimpton (Sandia)

2
src/DEFAULTS.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# -------------- # --------------

50
src/animate.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# animate tool # animate tool
@ -12,19 +12,19 @@ oneline = "Animate a series of image files"
docstr = """ docstr = """
a = animate("image*.png") create GUI to animate set of image files a = animate("image*.png") create GUI to animate set of image files
Actions (same as GUI widgets): Actions (same as GUI widgets):
a.first() go to first frame a.first() go to first frame
a.prev() go to previous frame a.prev() go to previous frame
a.back() play backwards from current frame to start a.back() play backwards from current frame to start
a.stop() stop on current frame a.stop() stop on current frame
a.play() play from current frame to end a.play() play from current frame to end
a.next() go to next frame a.next() go to next frame
a.last() go to last frame a.last() go to last frame
a.frame(31) set frame slider a.frame(31) set frame slider
a.delay(0.4) set delay slider a.delay(0.4) set delay slider
""" """
# History # History
@ -63,7 +63,7 @@ class animate:
self.delay_msec = 0 self.delay_msec = 0
# convert filestr into full list of files # convert filestr into full list of files
list = str.split(filestr) list = str.split(filestr)
self.files = [] self.files = []
for file in list: self.files += glob.glob(file) for file in list: self.files += glob.glob(file)
@ -71,18 +71,18 @@ class animate:
if self.nframes == 0: raise StandardError, "No files to load" if self.nframes == 0: raise StandardError, "No files to load"
# load all images # load all images
self.images = [] self.images = []
for i in xrange(self.nframes): for i in xrange(self.nframes):
self.images.append(PhotoImage(file=self.files[i])) self.images.append(PhotoImage(file=self.files[i]))
# grab Tk instance from main # grab Tk instance from main
from __main__ import tkroot from __main__ import tkroot
self.tkroot = tkroot self.tkroot = tkroot
# GUI control window # GUI control window
win1 = Toplevel(tkroot) win1 = Toplevel(tkroot)
win1.title("Pizza.py animate tool") win1.title("Pizza.py animate tool")
@ -95,7 +95,7 @@ class animate:
button6 = Button(holder1,text=">",command=self.next).pack(side=LEFT) button6 = Button(holder1,text=">",command=self.next).pack(side=LEFT)
button7 = Button(holder1,text=">>",command=self.last).pack(side=LEFT) button7 = Button(holder1,text=">>",command=self.last).pack(side=LEFT)
holder1.pack(side=TOP) holder1.pack(side=TOP)
holder2 = Frame(win1) holder2 = Frame(win1)
self.slider_frame = Scale(holder2,from_=0,to=self.nframes-1, self.slider_frame = Scale(holder2,from_=0,to=self.nframes-1,
command=self.frame,orient=HORIZONTAL, command=self.frame,orient=HORIZONTAL,
@ -106,12 +106,12 @@ class animate:
self.slider_frame.pack(side=LEFT) self.slider_frame.pack(side=LEFT)
self.slider_delay.pack(side=LEFT) self.slider_delay.pack(side=LEFT)
holder2.pack(side=TOP) holder2.pack(side=TOP)
holder3 = Frame(win1) holder3 = Frame(win1)
self.label_frame = Label(holder3) self.label_frame = Label(holder3)
self.label_frame.pack(side=LEFT) self.label_frame.pack(side=LEFT)
holder3.pack(side=TOP) holder3.pack(side=TOP)
# image window # image window
win2 = Toplevel(tkroot) win2 = Toplevel(tkroot)
@ -120,7 +120,7 @@ class animate:
tkroot.update_idletasks() # force window to appear tkroot.update_idletasks() # force window to appear
# display 1st image # display 1st image
self.index = 0 self.index = 0
self.display(self.index) self.display(self.index)
@ -135,19 +135,19 @@ class animate:
def last(self): def last(self):
self.index = self.nframes - 1 self.index = self.nframes - 1
self.display(self.index) self.display(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def previous(self): def previous(self):
if self.index > 0: self.index -= 1 if self.index > 0: self.index -= 1
self.display(self.index) self.display(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def next(self): def next(self):
if self.index < self.nframes - 1: self.index += 1 if self.index < self.nframes - 1: self.index += 1
self.display(self.index) self.display(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def back(self): def back(self):
@ -157,7 +157,7 @@ class animate:
self.index = self.nframes - 1 self.index = self.nframes - 1
self.display(self.index) self.display(self.index)
self.loop() self.loop()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def play(self): def play(self):
@ -167,15 +167,15 @@ class animate:
self.index = 0 self.index = 0
self.display(self.index) self.display(self.index)
self.loop() self.loop()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def stop(self): def stop(self):
self.loop_flag = 0 self.loop_flag = 0
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# loop forward or back until end of animation # loop forward or back until end of animation
def loop(self): def loop(self):
if self.loop_flag == 1 and self.index == self.nframes - 1: if self.loop_flag == 1 and self.index == self.nframes - 1:
self.loop_flag = 0 self.loop_flag = 0
@ -190,7 +190,7 @@ class animate:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# display a frame corresponding to iframe # display a frame corresponding to iframe
def display(self,iframe): def display(self,iframe):
self.image_pane.configure(image=self.images[iframe]) self.image_pane.configure(image=self.images[iframe])
self.slider_frame.set(iframe) self.slider_frame.set(iframe)
@ -209,4 +209,4 @@ class animate:
self.delay_value = float(value) self.delay_value = float(value)
self.slider_delay.set(self.delay_value) self.slider_delay.set(self.delay_value)
self.delay_msec = int(1000*self.delay_value) self.delay_msec = int(1000*self.delay_value)

28
src/bdump.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# bdump tool # bdump tool
@ -12,14 +12,14 @@ oneline = "Read dump files with bond info"
docstr = """ docstr = """
b = bdump("dump.one") read in one or more dump files b = bdump("dump.one") read in one or more dump files
b = bdump("dump.1 dump.2.gz") can be gzipped b = bdump("dump.1 dump.2.gz") can be gzipped
b = bdump("dump.*") wildcard expands to multiple files b = bdump("dump.*") wildcard expands to multiple files
b = bdump("dump.*",0) two args = store filenames, but don't read b = bdump("dump.*",0) two args = store filenames, but don't read
incomplete and duplicate snapshots are deleted incomplete and duplicate snapshots are deleted
no column name assignment is performed no column name assignment is performed
time = b.next() read next snapshot from dump files time = b.next() read next snapshot from dump files
used with 2-argument constructor to allow reading snapshots one-at-a-time used with 2-argument constructor to allow reading snapshots one-at-a-time
snapshot will be skipped only if another snapshot has same time stamp snapshot will be skipped only if another snapshot has same time stamp
@ -93,7 +93,7 @@ class bdump:
for word in words: self.flist += glob.glob(word) for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1: if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no bdump file specified" raise StandardError,"no bdump file specified"
if len(list) == 1: if len(list) == 1:
self.increment = 0 self.increment = 0
self.read_all() self.read_all()
@ -148,15 +148,15 @@ class bdump:
snap = self.read_snapshot(f) snap = self.read_snapshot(f)
if not snap: if not snap:
self.nextfile += 1 self.nextfile += 1
if self.nextfile == len(self.flist): return -1 if self.nextfile == len(self.flist): return -1
f.close() f.close()
self.eof = 0 self.eof = 0
continue continue
self.eof = f.tell() self.eof = f.tell()
f.close() f.close()
try: try:
self.findtime(snap.time) self.findtime(snap.time)
continue continue
except: break except: break
self.snaps.append(snap) self.snaps.append(snap)
@ -170,7 +170,7 @@ class bdump:
# return snapshot or 0 if failed # return snapshot or 0 if failed
# assign column names if not already done and file is self-describing # assign column names if not already done and file is self-describing
# convert xs,xu to x # convert xs,xu to x
def read_snapshot(self,f): def read_snapshot(self,f):
try: try:
snap = Snap() snap = Snap()
@ -202,7 +202,7 @@ class bdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# map atom column names # map atom column names
def map(self,*pairs): def map(self,*pairs):
if len(pairs) % 2 != 0: if len(pairs) % 2 != 0:
raise StandardError, "bdump map() requires pairs of mappings" raise StandardError, "bdump map() requires pairs of mappings"
@ -242,7 +242,7 @@ class bdump:
del self.snaps[i] del self.snaps[i]
else: else:
i += 1 i += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of bonds to viz for snapshot isnap # return list of bonds to viz for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
@ -267,7 +267,7 @@ class bdump:
# create line list from id,type,atom1,atom2 # create line list from id,type,atom1,atom2
# abs() of type since could be negative # abs() of type since could be negative
bonds = [] bonds = []
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
atom = snap.atoms[i] atom = snap.atoms[i]

232
src/cdata.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# how to specify and print 2d particles # how to specify and print 2d particles
@ -13,11 +13,11 @@
oneline = "Read, create, manipulate ChemCell data files" oneline = "Read, create, manipulate ChemCell data files"
docstr = """ docstr = """
c = cdata() create a datafile object c = cdata() create a datafile object
c = cdata("mem.surf") read in one or more ChemCell data files c = cdata("mem.surf") read in one or more ChemCell data files
c = cdata("mem.part.gz mem.surf") can be gzipped c = cdata("mem.part.gz mem.surf") can be gzipped
c = cdata("mem.*") wildcard expands to multiple files c = cdata("mem.*") wildcard expands to multiple files
c.read("mem.surf") read in one or more data files c.read("mem.surf") read in one or more data files
read() has same argument options as constructor read() has same argument options as constructor
files contain the following kinds of entries, each of which becomes an object files contain the following kinds of entries, each of which becomes an object
@ -30,10 +30,10 @@ c.read("mem.surf") read in one or more data files
ID can be any number or string, must be unique ID can be any number or string, must be unique
c.box(ID,xlo,ylo,zlo,xhi,yhi,zhi) create a box region c.box(ID,xlo,ylo,zlo,xhi,yhi,zhi) create a box region
c.sphere(ID,x,y,z,r) create a sphere region c.sphere(ID,x,y,z,r) create a sphere region
c.shell(ID,x,y,z,r,rinner) create a shell region c.shell(ID,x,y,z,r,rinner) create a shell region
c.cyl(ID,'x',c1,c2,r,lo,hi) create a axis-aligned cylinder region c.cyl(ID,'x',c1,c2,r,lo,hi) create a axis-aligned cylinder region
c.cap(ID,'x',c1,c2,r,lo,hi) create a axis-aligned capped-cylinder region c.cap(ID,'x',c1,c2,r,lo,hi) create a axis-aligned capped-cylinder region
c.q(ID,q1,q2,...) set region triangulation quality factors c.q(ID,q1,q2,...) set region triangulation quality factors
box() can create an axis-aligned plane, line, or point if lo=hi box() can create an axis-aligned plane, line, or point if lo=hi
@ -57,14 +57,14 @@ c.bins(ID,nx,ny) set binning parameters for a surf
for surftri(), one or more tri indices (1-N) must be listed for surftri(), one or more tri indices (1-N) must be listed
for surfselect(), test is string like "$x < 2.0 and $y > 0.0" for surfselect(), test is string like "$x < 2.0 and $y > 0.0"
bins are used when particles are created inside/outside a surf bins are used when particles are created inside/outside a surf
c.part(ID,n,id_in) create N particles inside object id_in c.part(ID,n,id_in) create N particles inside object id_in
c.part(ID,n,id_in,id_out) particles are also outside object id_out c.part(ID,n,id_in,id_out) particles are also outside object id_out
c.part2d(ID,n,id_on) create 2d particles on object id_on c.part2d(ID,n,id_on) create 2d particles on object id_on
c.partarray(ID,nx,nz,nz,x,y,z,dx,dy,dz) create 3d grid of particles c.partarray(ID,nx,nz,nz,x,y,z,dx,dy,dz) create 3d grid of particles
c.partring(ID,n,x,y,z,r,'x') create ring of particles c.partring(ID,n,x,y,z,r,'x') create ring of particles
c.partsurf(ID,id_on) change surf of existing 2d particle group c.partsurf(ID,id_on) change surf of existing 2d particle group
c.seed(43284) set random # seed (def = 12345) c.seed(43284) set random # seed (def = 12345)
generate particle positions randomly (unless otherwise noted) generate particle positions randomly (unless otherwise noted)
for part(), id_in and id_out must be IDs of a surf, region, or union object for part(), id_in and id_out must be IDs of a surf, region, or union object
@ -88,9 +88,9 @@ c.project(ID,ID2,dx,dy,dz,eps,fg) project particles in ID to surf of obj ID2
particles are converted to 2d assigned to surf ID2 particles are converted to 2d assigned to surf ID2
c.center(ID,x,y,z) set center point of object c.center(ID,x,y,z) set center point of object
c.trans(ID,dx,dy,dz) translate an object c.trans(ID,dx,dy,dz) translate an object
c.rotate(ID,'x',1,1,0,'z',-1,1,0) rotate an object c.rotate(ID,'x',1,1,0,'z',-1,1,0) rotate an object
c.scale(ID,sx,sy,sz) scale an object c.scale(ID,sx,sy,sz) scale an object
objects must be surface or particle group, regions cannot be changed objects must be surface or particle group, regions cannot be changed
for center(), default is middle of bounding box (set when obj is created) for center(), default is middle of bounding box (set when obj is created)
@ -98,11 +98,11 @@ c.scale(ID,sx,sy,sz) scale an object
object is rotated so that it's current xyz axes point along new ones object is rotated so that it's current xyz axes point along new ones
rotation and scaling occur relative to center point rotation and scaling occur relative to center point
c.union(ID,id1,id2,...) create a new union object from id1,id2,etc c.union(ID,id1,id2,...) create a new union object from id1,id2,etc
c.join(ID,id1,id2,...) create a new object by joining id1,id2,etc c.join(ID,id1,id2,...) create a new object by joining id1,id2,etc
c.delete(id1,id2,...) delete one or more objects c.delete(id1,id2,...) delete one or more objects
c.rename(ID,IDnew) rename an object c.rename(ID,IDnew) rename an object
c.copy(ID,IDnew) create a new object as copy of old object c.copy(ID,IDnew) create a new object as copy of old object
for union, all lower-level objects must be of surface, region, or union style for union, all lower-level objects must be of surface, region, or union style
for join, all joined objects must be of same style: group, surf, line for join, all joined objects must be of same style: group, surf, line
@ -114,14 +114,14 @@ c.unselect(id1,id2,...) unselect one or more objects
c.unselect() unselect all objects c.unselect() unselect all objects
selection applies to write() and viz() selection applies to write() and viz()
c.write("file") write all selected objs to ChemCell file c.write("file") write all selected objs to ChemCell file
c.write("file",id1,id2,...) write only listed & selected objects to file c.write("file",id1,id2,...) write only listed & selected objects to file
c.append("file") append all selected objs to ChemCell file c.append("file") append all selected objs to ChemCell file
c.append("file",id1,id2,...) append only listed & selected objects c.append("file",id1,id2,...) append only listed & selected objects
union objects are skipped, not written to file union objects are skipped, not written to file
index,time,flag = c.iterator(0/1) loop over single snapshot index,time,flag = c.iterator(0/1) loop over single snapshot
time,box,atoms,bonds,tris,lines = c.viz(index) return list of viz objects time,box,atoms,bonds,tris,lines = c.viz(index) return list of viz objects
@ -199,7 +199,7 @@ class cdata:
else: f = open(file) else: f = open(file)
# read all entries in file # read all entries in file
while 1: while 1:
line = f.readline() line = f.readline()
if not line: break if not line: break
@ -214,7 +214,7 @@ class cdata:
raise StandardError, "unrecognized ChemCell data file" raise StandardError, "unrecognized ChemCell data file"
# create a surface object from set of triangles or facets # create a surface object from set of triangles or facets
if flag == "triangles" or flag == "facets": if flag == "triangles" or flag == "facets":
tmp,id,nvert,ntri = line.split() tmp,id,nvert,ntri = line.split()
nvert = int(nvert) nvert = int(nvert)
@ -242,7 +242,7 @@ class cdata:
connections.append([int(value) for value in list[1:]]) connections.append([int(value) for value in list[1:]])
else: else:
connections = connect(nvert,ntri,triangles) connections = connect(nvert,ntri,triangles)
obj = Surface() obj = Surface()
obj.select = 1 obj.select = 1
self.ids[id] = len(self.objs) self.ids[id] = len(self.objs)
@ -255,7 +255,7 @@ class cdata:
obj.triangles = triangles obj.triangles = triangles
obj.connections = connections obj.connections = connections
obj.center() obj.center()
print id, print id,
sys.stdout.flush() sys.stdout.flush()
@ -286,7 +286,7 @@ class cdata:
obj.npart = npart obj.npart = npart
obj.xyz = xyz obj.xyz = xyz
obj.center() obj.center()
print id, print id,
sys.stdout.flush() sys.stdout.flush()
@ -297,7 +297,7 @@ class cdata:
id = words[1] id = words[1]
style = words[2] style = words[2]
args = words[3:] args = words[3:]
if style == "box": if style == "box":
obj = Box(*args) obj = Box(*args)
obj.substyle = BOX obj.substyle = BOX
@ -309,7 +309,7 @@ class cdata:
self.objs.append(obj) self.objs.append(obj)
obj.id = id obj.id = id
obj.style = REGION obj.style = REGION
print id, print id,
sys.stdout.flush() sys.stdout.flush()
@ -398,7 +398,7 @@ class cdata:
cmd = "obj.q%d = arg" % n cmd = "obj.q%d = arg" % n
exec cmd exec cmd
n += 1 n += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create a line object with single line # create a line object with single line
@ -413,7 +413,7 @@ class cdata:
obj.style = LINE obj.style = LINE
obj.nline = 0 obj.nline = 0
obj.pairs = [] obj.pairs = []
obj.addline(args) obj.addline(args)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -430,7 +430,7 @@ class cdata:
obj.style = LINE obj.style = LINE
obj.nline = 0 obj.nline = 0
obj.pairs = [] obj.pairs = []
xlo,ylo,zlo,xhi,yhi,zhi = args xlo,ylo,zlo,xhi,yhi,zhi = args
obj.addline([xlo,ylo,zlo,xhi,ylo,zlo]) obj.addline([xlo,ylo,zlo,xhi,ylo,zlo])
obj.addline([xlo,yhi,zlo,xhi,yhi,zlo]) obj.addline([xlo,yhi,zlo,xhi,yhi,zlo])
@ -444,7 +444,7 @@ class cdata:
obj.addline([xhi,ylo,zlo,xhi,ylo,zhi]) obj.addline([xhi,ylo,zlo,xhi,ylo,zhi])
obj.addline([xhi,yhi,zlo,xhi,yhi,zhi]) obj.addline([xhi,yhi,zlo,xhi,yhi,zhi])
obj.addline([xlo,yhi,zlo,xlo,yhi,zhi]) obj.addline([xlo,yhi,zlo,xlo,yhi,zhi])
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create a triangulated surface object from a region object # create a triangulated surface object from a region object
@ -454,7 +454,7 @@ class cdata:
region = self.objs[self.ids[id_region]] region = self.objs[self.ids[id_region]]
region.triangulate() region.triangulate()
obj = Surface() obj = Surface()
obj.select = 1 obj.select = 1
self.ids[id] = len(self.objs) self.ids[id] = len(self.objs)
@ -477,7 +477,7 @@ class cdata:
raise StandardError,"ID %s is already in use" % id raise StandardError,"ID %s is already in use" % id
o = self.objs[self.ids[id_surf]] o = self.objs[self.ids[id_surf]]
obj = Surface() obj = Surface()
obj.select = 1 obj.select = 1
self.ids[id] = len(self.objs) self.ids[id] = len(self.objs)
@ -490,7 +490,7 @@ class cdata:
obj.triangles = [] obj.triangles = []
# subtract 1 from tri and vert to convert to C indexing from (1-N) # subtract 1 from tri and vert to convert to C indexing from (1-N)
for i in list: for i in list:
v1 = o.triangles[i-1][0] v1 = o.triangles[i-1][0]
v2 = o.triangles[i-1][1] v2 = o.triangles[i-1][1]
@ -503,7 +503,7 @@ class cdata:
obj.ntri += 1 obj.ntri += 1
# make any connections in new set of triangles # make any connections in new set of triangles
obj.connections = connect(obj.nvert,obj.ntri,obj.triangles) obj.connections = connect(obj.nvert,obj.ntri,obj.triangles)
obj.center() obj.center()
@ -516,7 +516,7 @@ class cdata:
raise StandardError,"ID %s is already in use" % id raise StandardError,"ID %s is already in use" % id
o = self.objs[self.ids[id_surf]] o = self.objs[self.ids[id_surf]]
obj = Surface() obj = Surface()
obj.select = 1 obj.select = 1
self.ids[id] = len(self.objs) self.ids[id] = len(self.objs)
@ -547,7 +547,7 @@ class cdata:
# loop over triangles in id_surf # loop over triangles in id_surf
# 3 vertices must satisfy all 3 tests for tri's inclusion in new surf obj # 3 vertices must satisfy all 3 tests for tri's inclusion in new surf obj
for tri in o.triangles: for tri in o.triangles:
v1 = tri[0] - 1 v1 = tri[0] - 1
v2 = tri[1] - 1 v2 = tri[1] - 1
@ -600,7 +600,7 @@ class cdata:
if out_id: out_obj = self.objs[self.ids[out_id]] if out_id: out_obj = self.objs[self.ids[out_id]]
# pre-process SURFACE objects to bin their triangles for faster searching # pre-process SURFACE objects to bin their triangles for faster searching
if in_obj.style == SURFACE: in_obj.inside_prep() if in_obj.style == SURFACE: in_obj.inside_prep()
if out_id and out_obj.style == SURFACE: out_obj.inside_prep() if out_id and out_obj.style == SURFACE: out_obj.inside_prep()
@ -612,7 +612,7 @@ class cdata:
zsize = zhi-zlo zsize = zhi-zlo
# generate particles until have enough that satisfy in/out constraints # generate particles until have enough that satisfy in/out constraints
count = attempt = 0 count = attempt = 0
while count < npart: while count < npart:
attempt += 1 attempt += 1
@ -626,7 +626,7 @@ class cdata:
obj.center() obj.center()
print "Created %d particles in %d attempts" % (count,attempt) print "Created %d particles in %d attempts" % (count,attempt)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create a group object with npart 2d particles on surface of on_id object # create a group object with npart 2d particles on surface of on_id object
@ -649,12 +649,12 @@ class cdata:
on_obj.style != UNION: on_obj.style != UNION:
raise StandardError,"Illegal ID to place particles on" raise StandardError,"Illegal ID to place particles on"
totalarea = on_obj.area() totalarea = on_obj.area()
for count in xrange(npart): for count in xrange(npart):
area = self.random() * totalarea area = self.random() * totalarea
pt,norm = on_obj.loc2d(area,self.random) pt,norm = on_obj.loc2d(area,self.random)
obj.xyz.append(pt) obj.xyz.append(pt)
obj.center() obj.center()
print "Created %d particles on area of %g" % (npart,totalarea) print "Created %d particles on area of %g" % (npart,totalarea)
@ -663,7 +663,7 @@ class cdata:
# array size = Nx by Ny by Nz # array size = Nx by Ny by Nz
# lower left corner of array = x,y,z # lower left corner of array = x,y,z
# array spacing = dx,dy,dz # array spacing = dx,dy,dz
def partarray(self,id,nx,ny,nz,x,y,z,dx,dy,dz): def partarray(self,id,nx,ny,nz,x,y,z,dx,dy,dz):
if self.ids.has_key(id): if self.ids.has_key(id):
raise StandardError,"ID %s is already in use" % id raise StandardError,"ID %s is already in use" % id
@ -685,7 +685,7 @@ class cdata:
for i in xrange(nx): for i in xrange(nx):
xnew = x + i*dx xnew = x + i*dx
obj.xyz.append([xnew,ynew,znew]) obj.xyz.append([xnew,ynew,znew])
obj.center() obj.center()
print "Created %d particles" % (nx*ny*nz) print "Created %d particles" % (nx*ny*nz)
@ -693,7 +693,7 @@ class cdata:
# create a ring of N particles # create a ring of N particles
# ring center and radius = x,y,z,r # ring center and radius = x,y,z,r
# ring axis = 'x' or 'y' or 'z' # ring axis = 'x' or 'y' or 'z'
def partring(self,id,n,x,y,z,r,axis): def partring(self,id,n,x,y,z,r,axis):
if self.ids.has_key(id): if self.ids.has_key(id):
raise StandardError,"ID %s is already in use" % id raise StandardError,"ID %s is already in use" % id
@ -723,7 +723,7 @@ class cdata:
ynew = y + r * sin(i*deltheta) ynew = y + r * sin(i*deltheta)
znew = z znew = z
obj.xyz.append([xnew,ynew,znew]) obj.xyz.append([xnew,ynew,znew])
obj.center() obj.center()
print "Created %d particles" % n print "Created %d particles" % n
@ -779,19 +779,19 @@ class cdata:
# move along dir until get within EPS of surf # move along dir until get within EPS of surf
# factor = multiply bracketing distance by this amount each iteration # factor = multiply bracketing distance by this amount each iteration
# maxscale = max multiple of dir vector to bracket in each direction # maxscale = max multiple of dir vector to bracket in each direction
factor = 2 factor = 2
maxscale = 10.0 maxscale = 10.0
for i in xrange(obj.npart): for i in xrange(obj.npart):
x,y,z = obj.xyz[i] x,y,z = obj.xyz[i]
if flag: dir = [dx-x,dy-y,dz-z] if flag: dir = [dx-x,dy-y,dz-z]
else: dir = [dx,dy,dz] else: dir = [dx,dy,dz]
normalize(dir) normalize(dir)
# start = in/out at starting pt # start = in/out at starting pt
# stop = in/out at bracketing pt # stop = in/out at bracketing pt
start = obj_on.inside(x,y,z) start = obj_on.inside(x,y,z)
if start: stop = 0 if start: stop = 0
else: stop = 1 else: stop = 1
@ -800,8 +800,6 @@ class cdata:
# bracket pt = xyz +/- scale*dir # bracket pt = xyz +/- scale*dir
# multiply scale by factor each iteration # multiply scale by factor each iteration
#print "AAA",i,start,stop,x,y,z,dir
scale = EPS scale = EPS
bracket = start bracket = start
while scale < maxscale: while scale < maxscale:
@ -820,7 +818,7 @@ class cdata:
# bisection search to zoom in to within EPS of surface # bisection search to zoom in to within EPS of surface
# separation = distance between 2 points # separation = distance between 2 points
delx = xnew-x; dely = ynew-y; delz = znew-z delx = xnew-x; dely = ynew-y; delz = znew-z
separation = sqrt(delx*delx + dely*dely + delz*delz) separation = sqrt(delx*delx + dely*dely + delz*delz)
while separation > EPS: while separation > EPS:
@ -838,7 +836,7 @@ class cdata:
obj.xyz[i][0] = x obj.xyz[i][0] = x
obj.xyz[i][1] = y obj.xyz[i][1] = y
obj.xyz[i][2] = z obj.xyz[i][2] = z
obj.on_id = id2 obj.on_id = id2
obj.center() obj.center()
@ -891,7 +889,7 @@ class cdata:
raise StandardError,"Can only use rotate() on a surface or group object" raise StandardError,"Can only use rotate() on a surface or group object"
# create xyz old and new # create xyz old and new
xnew = ynew = znew = None xnew = ynew = znew = None
if axis1 == 'x': xnew = [i1,j1,k1] if axis1 == 'x': xnew = [i1,j1,k1]
elif axis1 == 'y': ynew = [i1,j1,k1] elif axis1 == 'y': ynew = [i1,j1,k1]
@ -952,7 +950,7 @@ class cdata:
obj.xyz[i][0] = obj.xc + sx * (obj.xyz[i][0] - obj.xc) obj.xyz[i][0] = obj.xc + sx * (obj.xyz[i][0] - obj.xc)
obj.xyz[i][1] = obj.yc + sy * (obj.xyz[i][1] - obj.yc) obj.xyz[i][1] = obj.yc + sy * (obj.xyz[i][1] - obj.yc)
obj.xyz[i][2] = obj.zc + sz * (obj.xyz[i][2] - obj.zc) obj.xyz[i][2] = obj.zc + sz * (obj.xyz[i][2] - obj.zc)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create union object from list of other objects # create union object from list of other objects
@ -969,7 +967,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# join objects in list to form a new object # join objects in list to form a new object
# only possible for group, surface, line objects # only possible for group, surface, line objects
def join(self,id,*list): def join(self,id,*list):
style = self.objs[self.ids[list[0]]].style style = self.objs[self.ids[list[0]]].style
if style == GROUP: obj = Group() if style == GROUP: obj = Group()
@ -994,14 +992,14 @@ class cdata:
elif style == LINE: elif style == LINE:
obj.nline = 0 obj.nline = 0
obj.pairs = [] obj.pairs = []
for id in list: for id in list:
o = self.objs[self.ids[id]] o = self.objs[self.ids[id]]
if o.style != style: if o.style != style:
raise StandardError,"All joined objects must be of same style" raise StandardError,"All joined objects must be of same style"
# force deep copy of particle coords # force deep copy of particle coords
if style == GROUP: if style == GROUP:
if o.on_id != obj.on_id: if o.on_id != obj.on_id:
raise StandardError,"Particle group surfaces do not match" raise StandardError,"Particle group surfaces do not match"
@ -1010,10 +1008,10 @@ class cdata:
obj.xyz.append(xyz) obj.xyz.append(xyz)
obj.npart += o.npart obj.npart += o.npart
obj.center() obj.center()
# force deep copy of triangle vertices and indices # force deep copy of triangle vertices and indices
# increment vertex and triangle indices b/c now have previous surfaces # increment vertex and triangle indices b/c now have previous surfaces
elif style == SURFACE: elif style == SURFACE:
for i in xrange(o.nvert): for i in xrange(o.nvert):
vert = o.vertices[i][:] vert = o.vertices[i][:]
@ -1031,7 +1029,7 @@ class cdata:
obj.center() obj.center()
# force deep copy of line pt pairs # force deep copy of line pt pairs
elif style == LINE: elif style == LINE:
pairs = o.pairs[:] pairs = o.pairs[:]
obj.pairs += (pairs) obj.pairs += (pairs)
@ -1040,7 +1038,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# delete each object in list # delete each object in list
# reset values in ids since some indices are decremented # reset values in ids since some indices are decremented
def delete(self,*list): def delete(self,*list):
for id in list: for id in list:
i = self.ids[id] i = self.ids[id]
@ -1049,7 +1047,7 @@ class cdata:
for key in self.ids.keys(): for key in self.ids.keys():
j = self.ids[key] j = self.ids[key]
if j > i: self.ids[key] = j-1 if j > i: self.ids[key] = j-1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# rename the ID of an object # rename the ID of an object
# check that new name doesn't already exist # check that new name doesn't already exist
@ -1061,7 +1059,7 @@ class cdata:
self.ids[idnew] = i self.ids[idnew] = i
self.objs[i].id = idnew self.objs[i].id = idnew
del self.ids[idold] del self.ids[idold]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create a deep copy of an object and assign it a new ID # create a deep copy of an object and assign it a new ID
# check that new name doesn't already exist # check that new name doesn't already exist
@ -1078,7 +1076,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set selection flag for each object in list # set selection flag for each object in list
# if list is empty, select all # if list is empty, select all
def select(self,*list): def select(self,*list):
if len(list) == 0: list = self.ids.keys() if len(list) == 0: list = self.ids.keys()
for id in list: for id in list:
@ -1088,7 +1086,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# unset selection flag for each object in list # unset selection flag for each object in list
# if list is empty, unselect all # if list is empty, unselect all
def unselect(self,*list): def unselect(self,*list):
if len(list) == 0: list = self.ids.keys() if len(list) == 0: list = self.ids.keys()
for id in list: for id in list:
@ -1098,7 +1096,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# write out list of objects to data file via filewrite() # write out list of objects to data file via filewrite()
# open a new file # open a new file
def write(self,file,*list): def write(self,file,*list):
if not len(list): vlist = range(len(self.objs)) if not len(list): vlist = range(len(self.objs))
else: else:
@ -1108,11 +1106,11 @@ class cdata:
fp = open(file,'w') fp = open(file,'w')
self.filewrite(fp,vlist) self.filewrite(fp,vlist)
fp.close() fp.close()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# append list of objects to data file via filewrite() # append list of objects to data file via filewrite()
# open existing file for appending # open existing file for appending
def append(self,file,*list): def append(self,file,*list):
if not len(list): vlist = range(len(self.objs)) if not len(list): vlist = range(len(self.objs))
else: else:
@ -1126,7 +1124,7 @@ class cdata:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# write out list of objects to previously opened data file # write out list of objects to previously opened data file
# for particles, write as 3d or 2d depending on on_id # for particles, write as 3d or 2d depending on on_id
def filewrite(self,fp,vlist): def filewrite(self,fp,vlist):
for index in vlist: for index in vlist:
obj = self.objs[index] obj = self.objs[index]
@ -1166,12 +1164,12 @@ class cdata:
return 0,0,-1 return 0,0,-1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of atoms and triangles to viz for cdata object # return list of atoms and triangles and lines to viz for cdata object
def viz(self,isnap): def viz(self,isnap):
if isnap: if isnap:
raise StandardError, "cannot call cdata.viz() with isnap != 0" raise StandardError, "cannot call cdata.viz() with isnap != 0"
# create atom list from sum of all particle groups # create atom list from sum of all particle groups
# id = running count # id = running count
# type = running type of particle group # type = running type of particle group
@ -1187,7 +1185,7 @@ class cdata:
atoms.append([id,itype,xyz[0],xyz[1],xyz[2]]) atoms.append([id,itype,xyz[0],xyz[1],xyz[2]])
# no bonds # no bonds
bonds = [] bonds = []
# create triangle list from sum of all surfaces and regions # create triangle list from sum of all surfaces and regions
@ -1221,7 +1219,7 @@ class cdata:
for pair in obj.pairs: for pair in obj.pairs:
id += 1 id += 1
lines.append([id,itype] + pair) lines.append([id,itype] + pair)
return 0,self.bbox(),atoms,bonds,tris,lines return 0,self.bbox(),atoms,bonds,tris,lines
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -1285,7 +1283,7 @@ IR = 2836
class Random: class Random:
def __init__(self,seed): def __init__(self,seed):
self.seed = seed self.seed = seed
def __call__(self): def __call__(self):
k = self.seed/IQ k = self.seed/IQ
self.seed = IA*(self.seed-k*IQ) - IR*k self.seed = IA*(self.seed-k*IQ) - IR*k
@ -1299,9 +1297,9 @@ class Surface:
def __init__(self): def __init__(self):
self.nbinx = self.nbiny = 0 self.nbinx = self.nbiny = 0
# bounding box # bounding box
def bbox(self): def bbox(self):
list = [float(vert[0]) for vert in self.vertices] list = [float(vert[0]) for vert in self.vertices]
xlo = min(list) xlo = min(list)
@ -1316,7 +1314,7 @@ class Surface:
return (xlo,ylo,zlo,xhi,yhi,zhi) return (xlo,ylo,zlo,xhi,yhi,zhi)
# set center point explicitly or set to middle of bounding box # set center point explicitly or set to middle of bounding box
def center(self,*xyz): def center(self,*xyz):
if len(xyz): if len(xyz):
self.xc = xyz[0] self.xc = xyz[0]
@ -1332,7 +1330,7 @@ class Surface:
# each bin overlayed by triangle's xy bounding box stores the triangle index # each bin overlayed by triangle's xy bounding box stores the triangle index
# EPSILON insures that bins completely overlay surface bounding box # EPSILON insures that bins completely overlay surface bounding box
# self.xlo, self.ylo, self.dxinv, self.dyinv, self.bin are used by inside() # self.xlo, self.ylo, self.dxinv, self.dyinv, self.bin are used by inside()
def inside_prep(self): def inside_prep(self):
self.xlo,self.ylo,self.zlo,self.xhi,self.yhi,self.zhi = self.bbox() self.xlo,self.ylo,self.zlo,self.xhi,self.yhi,self.zhi = self.bbox()
xsize = self.xhi - self.xlo xsize = self.xhi - self.xlo
@ -1348,13 +1346,13 @@ class Surface:
print "Binning %d triangles into %d by %d bins ..." % \ print "Binning %d triangles into %d by %d bins ..." % \
(self.ntri,self.nbinx,self.nbiny) (self.ntri,self.nbinx,self.nbiny)
self.bin = [] self.bin = []
for i in xrange(self.nbinx): for i in xrange(self.nbinx):
self.bin.append(self.nbiny*[0]) self.bin.append(self.nbiny*[0])
for j in xrange(self.nbiny): for j in xrange(self.nbiny):
self.bin[i][j] = [] self.bin[i][j] = []
for m in xrange(self.ntri): for m in xrange(self.ntri):
v1 = self.vertices[self.triangles[m][0]-1] v1 = self.vertices[self.triangles[m][0]-1]
v2 = self.vertices[self.triangles[m][1]-1] v2 = self.vertices[self.triangles[m][1]-1]
@ -1370,7 +1368,7 @@ class Surface:
for i in xrange(ilo,ihi+1): for i in xrange(ilo,ihi+1):
for j in xrange(jlo,jhi+1): for j in xrange(jlo,jhi+1):
self.bin[i][j].append(m) self.bin[i][j].append(m)
print "Done with binning" print "Done with binning"
# check for inside assumes that surf is a closed set of triangles # check for inside assumes that surf is a closed set of triangles
@ -1384,13 +1382,13 @@ class Surface:
# is xy pt inside tri in xy plane (including edges and vertices) ? # is xy pt inside tri in xy plane (including edges and vertices) ?
# compute ztri = z value of xy pt on plane of 3d tri # compute ztri = z value of xy pt on plane of 3d tri
# if z of pt is <= ztri, then line segment intersects the tri # if z of pt is <= ztri, then line segment intersects the tri
def inside(self,x,y,z): def inside(self,x,y,z):
ix = int((x - self.xlo) * self.dxinv) ix = int((x - self.xlo) * self.dxinv)
iy = int((y - self.ylo) * self.dyinv) iy = int((y - self.ylo) * self.dyinv)
if ix < 0 or ix >= self.nbinx or iy < 0 or iy >= self.nbiny: return 0 if ix < 0 or ix >= self.nbinx or iy < 0 or iy >= self.nbiny: return 0
n = len(self.bin[ix][iy]) n = len(self.bin[ix][iy])
hit = 0 hit = 0
for m in xrange(n): for m in xrange(n):
itri = self.bin[ix][iy][m] itri = self.bin[ix][iy][m]
@ -1399,9 +1397,9 @@ class Surface:
v1 = self.vertices[tri[0]-1] v1 = self.vertices[tri[0]-1]
v2 = self.vertices[tri[1]-1] v2 = self.vertices[tri[1]-1]
v3 = self.vertices[tri[2]-1] v3 = self.vertices[tri[2]-1]
# is x,y in bounding box of 2d triangle ? # is x,y in bounding box of 2d triangle ?
if x < v1[0] and x < v2[0] and x < v3[0]: continue if x < v1[0] and x < v2[0] and x < v3[0]: continue
if x > v1[0] and x > v2[0] and x > v3[0]: continue if x > v1[0] and x > v2[0] and x > v3[0]: continue
if y < v1[1] and y < v2[1] and y < v3[1]: continue if y < v1[1] and y < v2[1] and y < v3[1]: continue
@ -1410,7 +1408,7 @@ class Surface:
# is x,y inside 2d triangle ? # is x,y inside 2d triangle ?
# cross product of each edge with vertex-to-point must have same sign # cross product of each edge with vertex-to-point must have same sign
# cross product = 0 is OK, means point is on edge or vertex # cross product = 0 is OK, means point is on edge or vertex
c1 = (v2[0]-v1[0])*(y-v1[1]) - (v2[1]-v1[1])*(x-v1[0]) c1 = (v2[0]-v1[0])*(y-v1[1]) - (v2[1]-v1[1])*(x-v1[0])
c2 = (v3[0]-v2[0])*(y-v2[1]) - (v3[1]-v2[1])*(x-v2[0]) c2 = (v3[0]-v2[0])*(y-v2[1]) - (v3[1]-v2[1])*(x-v2[0])
c3 = (v1[0]-v3[0])*(y-v3[1]) - (v1[1]-v3[1])*(x-v3[0]) c3 = (v1[0]-v3[0])*(y-v3[1]) - (v1[1]-v3[1])*(x-v3[0])
@ -1429,7 +1427,7 @@ class Surface:
# denom (vx - vy * wx/xy) cannot be 0 since would imply vx/vy = wx/wy # denom (vx - vy * wx/xy) cannot be 0 since would imply vx/vy = wx/wy
# and thus e1 would be parallel to e2 # and thus e1 would be parallel to e2
# if wy = 0, vy cannot be 0, since e1 would be parallel to e2 # if wy = 0, vy cannot be 0, since e1 would be parallel to e2
px = x - v1[0]; px = x - v1[0];
py = y - v1[1] py = y - v1[1]
vx = v2[0] - v1[0] vx = v2[0] - v1[0]
@ -1448,7 +1446,7 @@ class Surface:
# surface area # surface area
# areas = cummulative total area of all triangles # areas = cummulative total area of all triangles
# triangle area = 1/2 of magnitude of cross product of 2 edge vectors # triangle area = 1/2 of magnitude of cross product of 2 edge vectors
def area(self): def area(self):
a = 3*[0] a = 3*[0]
self.areas = [] self.areas = []
@ -1465,7 +1463,7 @@ class Surface:
return sum return sum
# return a random location on one of triangles # return a random location on one of triangles
def loc2d(self,area,random): def loc2d(self,area,random):
for i in xrange(self.ntri): for i in xrange(self.ntri):
if area < self.areas[i]: break if area < self.areas[i]: break
@ -1502,7 +1500,7 @@ class Group:
return (xlo,ylo,zlo,xhi,yhi,zhi) return (xlo,ylo,zlo,xhi,yhi,zhi)
# set center point explicitly or set to middle of bounding box # set center point explicitly or set to middle of bounding box
def center(self,*xyz): def center(self,*xyz):
if len(xyz): if len(xyz):
self.xc = xyz[0] self.xc = xyz[0]
@ -1528,7 +1526,7 @@ class Box:
self.q1 = self.q2 = self.q3 = 1 self.q1 = self.q2 = self.q3 = 1
# bounding box around region # bounding box around region
def bbox(self): def bbox(self):
return (self.xlo,self.ylo,self.zlo,self.xhi,self.yhi,self.zhi) return (self.xlo,self.ylo,self.zlo,self.xhi,self.yhi,self.zhi)
@ -1544,7 +1542,7 @@ class Box:
# set nvert,ntri,vertices,triangles,connections # set nvert,ntri,vertices,triangles,connections
# convert vertices from unit box to lo/hi box # convert vertices from unit box to lo/hi box
# convert tuples returned by box_triangluate (used for dict lookup) to lists # convert tuples returned by box_triangluate (used for dict lookup) to lists
def triangulate(self): def triangulate(self):
vertices,triangles = box_triangulate(self.q1,self.q2,self.q3) vertices,triangles = box_triangulate(self.q1,self.q2,self.q3)
self.nvert = len(vertices) self.nvert = len(vertices)
@ -1559,9 +1557,9 @@ class Box:
for i in xrange(self.ntri): for i in xrange(self.ntri):
self.triangles.append([triangles[i][0],triangles[i][1],triangles[i][2]]) self.triangles.append([triangles[i][0],triangles[i][1],triangles[i][2]])
self.connections = connect(self.nvert,self.ntri,self.triangles) self.connections = connect(self.nvert,self.ntri,self.triangles)
# surface area of region # surface area of region
def area(self): def area(self):
xsize = self.xhi - self.xlo xsize = self.xhi - self.xlo
ysize = self.yhi - self.ylo ysize = self.yhi - self.ylo
@ -1582,7 +1580,7 @@ class Box:
return sum return sum
# return a random location on surface of region # return a random location on surface of region
def loc2d(self,area,random): def loc2d(self,area,random):
xsize = self.xhi - self.xlo xsize = self.xhi - self.xlo
ysize = self.yhi - self.ylo ysize = self.yhi - self.ylo
@ -1627,7 +1625,7 @@ class Sphere:
self.x+self.r,self.y+self.r,self.z+self.r) self.x+self.r,self.y+self.r,self.z+self.r)
# return 1,0 for xyz inside/outside the region # return 1,0 for xyz inside/outside the region
def inside(self,x,y,z): def inside(self,x,y,z):
dx = x - self.x dx = x - self.x
dy = y - self.y dy = y - self.y
@ -1661,15 +1659,15 @@ class Sphere:
for i in xrange(self.ntri): for i in xrange(self.ntri):
self.triangles.append([triangles[i][0],triangles[i][1],triangles[i][2]]) self.triangles.append([triangles[i][0],triangles[i][1],triangles[i][2]])
self.connections = connect(self.nvert,self.ntri,self.triangles) self.connections = connect(self.nvert,self.ntri,self.triangles)
# surface area of region # surface area of region
def area(self): def area(self):
value = 4 * pi * self.r*self.r value = 4 * pi * self.r*self.r
return value return value
# return a random location on surface of region # return a random location on surface of region
def loc2d(self,area,random): def loc2d(self,area,random):
while 1: while 1:
x = random() - 0.5 x = random() - 0.5
@ -1681,7 +1679,7 @@ class Sphere:
return [self.x + self.r*c[0], self.y + self.r*c[1], self.z + self.r*c[2]],c return [self.x + self.r*c[0], self.y + self.r*c[1], self.z + self.r*c[2]],c
# ChemCell text to create the region # ChemCell text to create the region
def command(self): def command(self):
return "%s sphere %g %g %g %g" % (self.id,self.x,self.y,self.z,self.r) return "%s sphere %g %g %g %g" % (self.id,self.x,self.y,self.z,self.r)
@ -1694,7 +1692,7 @@ class Shell(Sphere):
def __init__(self,*list): def __init__(self,*list):
self.rinner = float(list[4]) self.rinner = float(list[4])
self.innersq = self.rinner*self.rinner self.innersq = self.rinner*self.rinner
def inside(self,x,y,z): def inside(self,x,y,z):
dx = x - self.x dx = x - self.x
dy = y - self.y dy = y - self.y
@ -1877,7 +1875,7 @@ class Capped:
elif self.axis == 'z': elif self.axis == 'z':
return (self.c1-self.r,self.c2-self.r,self.lo-self.r, \ return (self.c1-self.r,self.c2-self.r,self.lo-self.r, \
self.c1+self.r,self.c2+self.r,self.hi+self.r) self.c1+self.r,self.c2+self.r,self.hi+self.r)
# return 1,0 for xyz inside/outside the region # return 1,0 for xyz inside/outside the region
def inside(self,x,y,z): def inside(self,x,y,z):
@ -2049,7 +2047,7 @@ class Line:
def addline(self,coords): def addline(self,coords):
self.pairs.append(list(coords)) self.pairs.append(list(coords))
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# union object that contains other objects # union object that contains other objects
# pass in parent cdata IDs and object list to constructor # pass in parent cdata IDs and object list to constructor
@ -2080,7 +2078,7 @@ class Union:
# return 1,0 for xyz inside/outside the union # return 1,0 for xyz inside/outside the union
# inside union if inside any of its child objects # inside union if inside any of its child objects
def inside(self,x,y,z): def inside(self,x,y,z):
for obj in self.objs: for obj in self.objs:
if obj.inside(x,y,z): return 1 if obj.inside(x,y,z): return 1
@ -2088,7 +2086,7 @@ class Union:
# surface area of union # surface area of union
# areas = cummulative total area for child objects # areas = cummulative total area for child objects
def area(self): def area(self):
self.areas = [] self.areas = []
sum = 0.0 sum = 0.0
@ -2098,13 +2096,13 @@ class Union:
return sum return sum
# return a random location on surface of one of child objects # return a random location on surface of one of child objects
def loc2d(self,area,random): def loc2d(self,area,random):
for i in xrange(len(self.objs)): for i in xrange(len(self.objs)):
if area < self.areas[i]: break if area < self.areas[i]: break
if i > 0: area -= self.areas[i] if i > 0: area -= self.areas[i]
return self.objs[i].loc2d(area,random) return self.objs[i].loc2d(area,random)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return c = a x b # return c = a x b
@ -2161,10 +2159,10 @@ def connect(nvert,ntri,triangles):
v2tri = [] v2tri = []
for i in xrange(nvert): v2tri.append([]); for i in xrange(nvert): v2tri.append([]);
for i in xrange(ntri): for i in xrange(ntri):
for vert in triangles[i]: v2tri[vert-1].append(i) for vert in triangles[i]: v2tri[vert-1].append(i)
# loop over triangles to reset connections # loop over triangles to reset connections
connections = [] connections = []
@ -2174,17 +2172,17 @@ def connect(nvert,ntri,triangles):
connect = 6*[0] connect = 6*[0]
connections.append(connect) connections.append(connect)
# tri123 = list of tris attached to each vertex of triangle i # tri123 = list of tris attached to each vertex of triangle i
v = triangles[i] v = triangles[i]
tri1 = v2tri[v[0]-1] tri1 = v2tri[v[0]-1]
tri2 = v2tri[v[1]-1] tri2 = v2tri[v[1]-1]
tri3 = v2tri[v[2]-1] tri3 = v2tri[v[2]-1]
# loop over attached tris and look for 2nd vertex in each of 3 edges # loop over attached tris and look for 2nd vertex in each of 3 edges
# when find it, set connection triangle and edge values # when find it, set connection triangle and edge values
for itri in tri1: for itri in tri1:
if itri == i: continue if itri == i: continue
if v[1] in triangles[itri]: if v[1] in triangles[itri]:

70
src/cfg.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# cfg tool # cfg tool
@ -11,14 +11,14 @@
oneline = "Convert LAMMPS snapshots to AtomEye CFG format" oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
docstr = """ docstr = """
c = cfg(d) d = object containing atom coords (dump, data) c = cfg(d) d = object containing atom coords (dump, data)
c.one() write all snapshots to tmp.cfg c.one() write all snapshots to tmp.cfg
c.one("new") write all snapshots to new.cfg c.one("new") write all snapshots to new.cfg
c.many() write snapshots to tmp0000.cfg, tmp0001.cfg, etc c.many() write snapshots to tmp0000.cfg, tmp0001.cfg, etc
c.many("new") write snapshots to new0000.cfg, new0001.cfg, etc c.many("new") write snapshots to new0000.cfg, new0001.cfg, etc
c.single(N) write snapshot for timestep N to tmp.cfg c.single(N) write snapshot for timestep N to tmp.cfg
c.single(N,"file") write snapshot for timestep N to file.cfg c.single(N,"file") write snapshot for timestep N to file.cfg
""" """
# History # History
@ -46,7 +46,7 @@ class cfg:
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def one(self,*args): def one(self,*args):
@ -68,16 +68,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms) print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A " print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A " print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A " print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A " print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A " print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A " print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#" print >>f,"#"
for atom in atoms: for atom in atoms:
itype = int(atom[1]) itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen xfrac = (atom[2]-box[0])/xlen
@ -85,14 +85,14 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]) # print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac) print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
f.close() f.close()
print "\nwrote %d snapshots to %s in CFG format" % (n,file) print "\nwrote %d snapshots to %s in CFG format" % (n,file)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def many(self,*args): def many(self,*args):
@ -104,7 +104,7 @@ class cfg:
which,time,flag = self.data.iterator(flag) which,time,flag = self.data.iterator(flag)
if flag == -1: break if flag == -1: break
time,box,atoms,bonds,tris,lines = self.data.viz(which) time,box,atoms,bonds,tris,lines = self.data.viz(which)
if n < 10: if n < 10:
file = root + "000" + str(n) file = root + "000" + str(n)
elif n < 100: elif n < 100:
@ -112,7 +112,7 @@ class cfg:
elif n < 1000: elif n < 1000:
file = root + "0" + str(n) file = root + "0" + str(n)
else: else:
file = root + str(n) file = root + str(n)
file += ".cfg" file += ".cfg"
f = open(file,"w") f = open(file,"w")
@ -123,16 +123,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms) print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A " print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A " print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A " print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A " print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A " print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A " print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#" print >>f,"#"
for atom in atoms: for atom in atoms:
itype = int(atom[1]) itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen xfrac = (atom[2]-box[0])/xlen
@ -140,14 +140,14 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]) # print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac) print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
f.close() f.close()
n += 1 n += 1
print "\nwrote %s snapshots in CFG format" % n print "\nwrote %s snapshots in CFG format" % n
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def single(self,time,*args): def single(self,time,*args):
@ -166,16 +166,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms) print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A " print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A " print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A " print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A " print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A " print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A " print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#" print >>f,"#"
for atom in atoms: for atom in atoms:
itype = int(atom[1]) itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen xfrac = (atom[2]-box[0])/xlen
@ -183,5 +183,5 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7]) # print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac) print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
f.close() f.close()

28
src/chain.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# chain tool # chain tool
@ -12,11 +12,11 @@ oneline = "Create bead-spring chains for LAMMPS input"
docstr = """ docstr = """
c = chain(N,rho) setup box with N monomers at reduced density rho c = chain(N,rho) setup box with N monomers at reduced density rho
c = chain(N,rho,1,1,2) x,y,z = aspect ratio of box (def = 1,1,1) c = chain(N,rho,1,1,2) x,y,z = aspect ratio of box (def = 1,1,1)
c.seed = 48379 set random # seed (def = 12345) c.seed = 48379 set random # seed (def = 12345)
c.mtype = 2 set type of monomers (def = 1) c.mtype = 2 set type of monomers (def = 1)
c.btype = 1 set type of bonds (def = 1) c.btype = 1 set type of bonds (def = 1)
c.blen = 0.97 set length of bonds (def = 0.97) c.blen = 0.97 set length of bonds (def = 0.97)
c.dmin = 1.02 set min dist from i-1 to i+1 site (def = 1.02) c.dmin = 1.02 set min dist from i-1 to i+1 site (def = 1.02)
@ -24,11 +24,11 @@ c.id = "chain" set molecule ID to chain # (default)
c.id = "end1" set molecule ID to count from one end of chain c.id = "end1" set molecule ID to count from one end of chain
c.id = "end2" set molecule ID to count from either end of chain c.id = "end2" set molecule ID to count from either end of chain
c.build(100,10) create 100 chains, each of length 10 c.build(100,10) create 100 chains, each of length 10
can be invoked multiple times interleaved with different settings can be invoked multiple times interleaved with different settings
must fill box with total of N monomers must fill box with total of N monomers
c.write("data.file") write out all built chains to LAMMPS data file c.write("data.file") write out all built chains to LAMMPS data file
""" """
@ -60,7 +60,7 @@ from data import data
# Class definition # Class definition
class chain: class chain:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self,n,rhostar,*list): def __init__(self,n,rhostar,*list):
@ -112,7 +112,7 @@ class chain:
x = self.xlo + self.random()*self.xprd x = self.xlo + self.random()*self.xprd
y = self.ylo + self.random()*self.yprd y = self.ylo + self.random()*self.yprd
z = self.zlo + self.random()*self.zprd z = self.zlo + self.random()*self.zprd
ix = iy = iz = 0 ix = iy = iz = 0
else: else:
restriction = True restriction = True
while restriction: while restriction:
@ -134,7 +134,7 @@ class chain:
dz = z - atoms[-2][5] dz = z - atoms[-2][5]
if math.sqrt(dx*dx + dy*dy + dz*dz) <= self.dmin: if math.sqrt(dx*dx + dy*dy + dz*dz) <= self.dmin:
restriction = True restriction = True
x,y,z,ix,iy,iz = self.pbc(x,y,z,ix,iy,iz) x,y,z,ix,iy,iz = self.pbc(x,y,z,ix,iy,iz)
idatom = id_atom_prev + imonomer + 1 idatom = id_atom_prev + imonomer + 1
if self.id == "chain": if self.id == "chain":
@ -147,12 +147,12 @@ class chain:
idmol = nper - imonomer idmol = nper - imonomer
else: else:
raise StandardError,"chain ID is not a valid value" raise StandardError,"chain ID is not a valid value"
atoms.append([idatom,idmol,self.mtype,x,y,z,ix,iy,iz]) atoms.append([idatom,idmol,self.mtype,x,y,z,ix,iy,iz])
if imonomer: if imonomer:
bondid = id_bond_prev + imonomer bondid = id_bond_prev + imonomer
bonds.append([bondid,self.btype,idatom-1,idatom]) bonds.append([bondid,self.btype,idatom-1,idatom])
self.atoms += atoms self.atoms += atoms
self.bonds += bonds self.bonds += bonds
@ -186,7 +186,7 @@ class chain:
lines = [] lines = []
for i in range(atypes): lines.append("%d 1.0\n" % (i+1)) for i in range(atypes): lines.append("%d 1.0\n" % (i+1))
d.sections["Masses"] = lines d.sections["Masses"] = lines
lines = [] lines = []
for atom in self.atoms: for atom in self.atoms:
line = "%d %d %d %g %g %g %d %d %d\n" % \ line = "%d %d %d %g %g %g %d %d %d\n" % \
@ -194,7 +194,7 @@ class chain:
atom[6], atom[7], atom[8]) atom[6], atom[7], atom[8])
lines.append(line) lines.append(line)
d.sections["Atoms"] = lines d.sections["Atoms"] = lines
lines = [] lines = []
for bond in self.bonds: for bond in self.bonds:
line = "%d %d %d %d\n" % (bond[0], bond[1], bond[2], bond[3]) line = "%d %d %d %d\n" % (bond[0], bond[1], bond[2], bond[3])

46
src/clog.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# clog tool # clog tool
@ -21,12 +21,12 @@ c = clog("log.cell","",0) 3rd arg = average all runs
if specify 2nd arg, it delimits a time section if specify 2nd arg, it delimits a time section
no 2nd arg or empty string, use default which is ChemCell specific no 2nd arg or empty string, use default which is ChemCell specific
if specify any 3rd arg, average all runs, assume all start at time 0 if specify any 3rd arg, average all runs, assume all start at time 0
nvec = c.nvec # of vectors of thermo info nvec = c.nvec # of vectors of thermo info
nlen = c.nlen length of each vectors nlen = c.nlen length of each vectors
names = c.names list of vector names names = c.names list of vector names
a,b,... = c.get("A","B",...) return one or more vectors of values a,b,... = c.get("A","B",...) return one or more vectors of values
c.write("file.txt") write all vectors to a file c.write("file.txt") write all vectors to a file
c.write("file.txt","A","B",...) write listed vectors to a file c.write("file.txt","A","B",...) write listed vectors to a file
get and write allow abbreviated (uniquely) vector names get and write allow abbreviated (uniquely) vector names
@ -78,12 +78,12 @@ class clog:
if len(list) > 1 and len(list[1]): self.firststr = list[1] if len(list) > 1 and len(list[1]): self.firststr = list[1]
if len(list) == 3: self.ave = 1 if len(list) == 3: self.ave = 1
self.read_all() self.read_all()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read all log data from all files # read all log data from all files
def read_all(self): def read_all(self):
self.read_header(self.flist[0]) self.read_header(self.flist[0])
if self.nvec == 0: raise StandardError,"log file has no values" if self.nvec == 0: raise StandardError,"log file has no values"
@ -117,9 +117,9 @@ class clog:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:
@ -145,9 +145,9 @@ class clog:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:
@ -205,7 +205,7 @@ class clog:
self.nlen = nlen self.nlen = nlen
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def read_header(self,file): def read_header(self,file):
@ -261,38 +261,38 @@ class clog:
elif s1 >= 0 and s2 >= 0 and s2 < s1: # found s1,s2 with s2 before s1 elif s1 >= 0 and s2 >= 0 and s2 < s1: # found s1,s2 with s2 before s1
s1 = 0 s1 = 0
elif s1 == -1 and s2 >= 0: # found s2, but no s1 elif s1 == -1 and s2 >= 0: # found s2, but no s1
last = 1 last = 1
s1 = 0 s1 = 0
elif s1 >= 0 and s2 == -1: # found s1, but no s2 elif s1 >= 0 and s2 == -1: # found s1, but no s2
last = 1 last = 1
s1 = txt.find("\n",s1) + 1 s1 = txt.find("\n",s1) + 1
s2 = txt.rfind("\n",s1) + 1 s2 = txt.rfind("\n",s1) + 1
eof -= len(txt) - s2 eof -= len(txt) - s2
elif s1 == -1 and s2 == -1: # found neither elif s1 == -1 and s2 == -1: # found neither
# could be end-of-file section # could be end-of-file section
# or entire read was one chunk # or entire read was one chunk
if txt.find("Loop time of",start) == start: # end of file, so exit if txt.find("Loop time of",start) == start: # end of file, so exit
eof -= len(txt) - start # reset eof to "Loop" eof -= len(txt) - start # reset eof to "Loop"
break break
last = 1 # entire read is a chunk last = 1 # entire read is a chunk
s1 = 0 s1 = 0
s2 = txt.rfind("\n",s1) + 1 s2 = txt.rfind("\n",s1) + 1
eof -= len(txt) - s2 eof -= len(txt) - s2
if s1 == s2: break if s1 == s2: break
chunk = txt[s1:s2-1] chunk = txt[s1:s2-1]
start = s2 start = s2
# split chunk into entries # split chunk into entries
# parse each entry for numeric fields, append to data # parse each entry for numeric fields, append to data
lines = chunk.split("\n") lines = chunk.split("\n")
for line in lines: for line in lines:
words = line.split() words = line.split()
self.data.append(map(float,words)) self.data.append(map(float,words))
# print last timestep of chunk # print last timestep of chunk
print int(self.data[len(self.data)-1][0]), print int(self.data[len(self.data)-1][0]),

86
src/data.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# data tool # data tool
@ -12,7 +12,7 @@ oneline = "Read, write, manipulate LAMMPS data files"
docstr = """ docstr = """
d = data("data.poly") read a LAMMPS data file, can be gzipped d = data("data.poly") read a LAMMPS data file, can be gzipped
d = data() create an empty data file d = data() create an empty data file
d.map(1,"id",3,"x") assign names to atom columns (1-N) d.map(1,"id",3,"x") assign names to atom columns (1-N)
@ -26,17 +26,17 @@ d.reorder("Atoms",1,3,2,4,5) reorder columns (1-N) in a data file section
1,3,2,4,5 = new order of previous columns, can delete columns this way 1,3,2,4,5 = new order of previous columns, can delete columns this way
d.title = "My LAMMPS data file" set title of the data file d.title = "My LAMMPS data file" set title of the data file
d.headers["atoms"] = 1500 set a header value d.headers["atoms"] = 1500 set a header value
d.sections["Bonds"] = lines set a section to list of lines (with newlines) d.sections["Bonds"] = lines set a section to list of lines (with newlines)
d.delete("bonds") delete a keyword or section of data file d.delete("bonds") delete a keyword or section of data file
d.delete("Bonds") d.delete("Bonds")
d.replace("Atoms",5,vec) replace Nth column of section with vector d.replace("Atoms",5,vec) replace Nth column of section with vector
d.newxyz(dmp,1000) replace xyz in Atoms with xyz of snapshot N d.newxyz(dmp,1000) replace xyz in Atoms with xyz of snapshot N
newxyz assumes id,x,y,z are defined in both data and dump files newxyz assumes id,x,y,z are defined in both data and dump files
also replaces ix,iy,iz if they are defined also replaces ix,iy,iz if they are defined
index,time,flag = d.iterator(0/1) loop over single data file snapshot index,time,flag = d.iterator(0/1) loop over single data file snapshot
time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects
@ -53,7 +53,7 @@ time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects
NULL if bonds do not exist NULL if bonds do not exist
tris = NULL tris = NULL
lines = NULL lines = NULL
d.write("data.new") write a LAMMPS data file d.write("data.new") write a LAMMPS data file
""" """
@ -65,7 +65,7 @@ d.write("data.new") write a LAMMPS data file
# Variables # Variables
# title = 1st line of data file # title = 1st line of data file
# names = dictionary with atom attributes as keys, col #s as values # names = dictionary with atom attributes as keys, col #s as values
# headers = dictionary with header name as key, value or tuple as values # headers = dictionary with header name as key, value or tuple as values
# sections = dictionary with section name as key, array of lines as values # sections = dictionary with section name as key, array of lines as values
# nselect = 1 = # of snapshots # nselect = 1 = # of snapshots
@ -85,7 +85,7 @@ class data:
def __init__(self,*list): def __init__(self,*list):
self.nselect = 1 self.nselect = 1
if len(list) == 0: if len(list) == 0:
self.title = "LAMMPS data file" self.title = "LAMMPS data file"
self.names = {} self.names = {}
@ -99,7 +99,7 @@ class data:
self.title = f.readline() self.title = f.readline()
self.names = {} self.names = {}
headers = {} headers = {}
while 1: while 1:
line = f.readline() line = f.readline()
@ -109,16 +109,16 @@ class data:
found = 0 found = 0
for keyword in hkeywords: for keyword in hkeywords:
if line.find(keyword) >= 0: if line.find(keyword) >= 0:
found = 1 found = 1
words = line.split() words = line.split()
if keyword == "xlo xhi" or keyword == "ylo yhi" or \ if keyword == "xlo xhi" or keyword == "ylo yhi" or \
keyword == "zlo zhi": keyword == "zlo zhi":
headers[keyword] = (float(words[0]),float(words[1])) headers[keyword] = (float(words[0]),float(words[1]))
elif keyword == "xy xz yz": elif keyword == "xy xz yz":
headers[keyword] = \ headers[keyword] = \
(float(words[0]),float(words[1]),float(words[2])) (float(words[0]),float(words[1]),float(words[2]))
else: else:
headers[keyword] = int(words[0]) headers[keyword] = int(words[0])
if not found: if not found:
break break
@ -128,11 +128,11 @@ class data:
for pair in skeywords: for pair in skeywords:
keyword,length = pair[0],pair[1] keyword,length = pair[0],pair[1]
if keyword == line: if keyword == line:
found = 1 found = 1
if not headers.has_key(length): if not headers.has_key(length):
raise StandardError, \ raise StandardError, \
"data section %s has no matching header value" % line "data section %s has no matching header value" % line
f.readline() f.readline()
list = [] list = []
for i in xrange(headers[length]): list.append(f.readline()) for i in xrange(headers[length]): list.append(f.readline())
sections[keyword] = list sections[keyword] = list
@ -143,7 +143,7 @@ class data:
if not line: if not line:
break break
line = line.strip() line = line.strip()
f.close() f.close()
self.headers = headers self.headers = headers
self.sections = sections self.sections = sections
@ -225,21 +225,21 @@ class data:
if dm.scaled(nsnap): scaleflag = 1 if dm.scaled(nsnap): scaleflag = 1
else: scaleflag = 0 else: scaleflag = 0
dm.sort(ntime) dm.sort(ntime)
if scaleflag: dm.unscale(ntime) if scaleflag: dm.unscale(ntime)
x,y,z = dm.vecs(ntime,"x","y","z") x,y,z = dm.vecs(ntime,"x","y","z")
if scaleflag: dm.scale(ntime) if scaleflag: dm.scale(ntime)
self.replace("Atoms",self.names['x']+1,x) self.replace("Atoms",self.names['x']+1,x)
self.replace("Atoms",self.names['y']+1,y) self.replace("Atoms",self.names['y']+1,y)
self.replace("Atoms",self.names['z']+1,z) self.replace("Atoms",self.names['z']+1,z)
if dm.names.has_key("ix") and self.names.has_key("ix"): if dm.names.has_key("ix") and self.names.has_key("ix"):
ix,iy,iz = dm.vecs(ntime,"ix","iy","iz") ix,iy,iz = dm.vecs(ntime,"ix","iy","iz")
self.replace("Atoms",self.names['ix']+1,ix) self.replace("Atoms",self.names['ix']+1,ix)
self.replace("Atoms",self.names['iy']+1,iy) self.replace("Atoms",self.names['iy']+1,iy)
self.replace("Atoms",self.names['iz']+1,iz) self.replace("Atoms",self.names['iz']+1,iz)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# delete header value or section from data file # delete header value or section from data file
@ -259,19 +259,19 @@ class data:
if self.headers.has_key(keyword): if self.headers.has_key(keyword):
if keyword == "xlo xhi" or keyword == "ylo yhi" or \ if keyword == "xlo xhi" or keyword == "ylo yhi" or \
keyword == "zlo zhi": keyword == "zlo zhi":
pair = self.headers[keyword] pair = self.headers[keyword]
print >>f,pair[0],pair[1],keyword print >>f,pair[0],pair[1],keyword
elif keyword == "xy xz yz": elif keyword == "xy xz yz":
triple = self.headers[keyword] triple = self.headers[keyword]
print >>f,triple[0],triple[1],triple[2],keyword print >>f,triple[0],triple[1],triple[2],keyword
else: else:
print >>f,self.headers[keyword],keyword print >>f,self.headers[keyword],keyword
for pair in skeywords: for pair in skeywords:
keyword = pair[0] keyword = pair[0]
if self.sections.has_key(keyword): if self.sections.has_key(keyword):
print >>f,"\n%s\n" % keyword print >>f,"\n%s\n" % keyword
for line in self.sections[keyword]: for line in self.sections[keyword]:
print >>f,line, print >>f,line,
f.close() f.close()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -287,19 +287,19 @@ class data:
def findtime(self,n): def findtime(self,n):
if n == 0: return 0 if n == 0: return 0
raise StandardError, "no step %d exists" % (n) raise StandardError, "no step %d exists" % (n)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of atoms and bonds to viz for data object # return list of atoms and bonds to viz for data object
def viz(self,isnap): def viz(self,isnap):
if isnap: raise StandardError, "cannot call data.viz() with isnap != 0" if isnap: raise StandardError, "cannot call data.viz() with isnap != 0"
id = self.names["id"] id = self.names["id"]
type = self.names["type"] type = self.names["type"]
x = self.names["x"] x = self.names["x"]
y = self.names["y"] y = self.names["y"]
z = self.names["z"] z = self.names["z"]
xlohi = self.headers["xlo xhi"] xlohi = self.headers["xlo xhi"]
ylohi = self.headers["ylo yhi"] ylohi = self.headers["ylo yhi"]
zlohi = self.headers["zlo zhi"] zlohi = self.headers["zlo zhi"]
@ -331,8 +331,8 @@ class data:
float(atom1words[z]), float(atom1words[z]),
float(atom2words[x]),float(atom2words[y]), float(atom2words[x]),float(atom2words[y]),
float(atom2words[z]), float(atom2words[z]),
float(atom1words[type]),float(atom2words[type])]) float(atom1words[type]),float(atom2words[type])])
tris = [] tris = []
lines = [] lines = []
return 0,box,atoms,bonds,tris,lines return 0,box,atoms,bonds,tris,lines
@ -357,18 +357,18 @@ class data:
hkeywords = ["atoms","lines","tris", hkeywords = ["atoms","lines","tris",
"bonds","angles","dihedrals","impropers", "bonds","angles","dihedrals","impropers",
"atom types","bond types","angle types","dihedral types", "atom types","bond types","angle types","dihedral types",
"improper types","xlo xhi","ylo yhi","zlo zhi","xy xz yz"] "improper types","xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
skeywords = [["Masses","atom types"], skeywords = [["Masses","atom types"],
["Atoms","atoms"],["Lines","lines"],["Triangles","tris"], ["Atoms","atoms"],["Lines","lines"],["Triangles","tris"],
["Bonds","bonds"], ["Bonds","bonds"],
["Angles","angles"],["Dihedrals","dihedrals"], ["Angles","angles"],["Dihedrals","dihedrals"],
["Impropers","impropers"],["Velocities","atoms"], ["Impropers","impropers"],["Velocities","atoms"],
["Pair Coeffs","atom types"], ["Pair Coeffs","atom types"],
["Bond Coeffs","bond types"],["Angle Coeffs","angle types"], ["Bond Coeffs","bond types"],["Angle Coeffs","angle types"],
["Dihedral Coeffs","dihedral types"], ["Dihedral Coeffs","dihedral types"],
["Improper Coeffs","improper types"], ["Improper Coeffs","improper types"],
["BondBond Coeffs","angle types"], ["BondBond Coeffs","angle types"],
["BondAngle Coeffs","angle types"], ["BondAngle Coeffs","angle types"],
["MiddleBondTorsion Coeffs","dihedral types"], ["MiddleBondTorsion Coeffs","dihedral types"],

172
src/dump.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# dump tool # dump tool
@ -12,15 +12,15 @@ oneline = "Read, write, manipulate dump files and particle attributes"
docstr = """ docstr = """
d = dump("dump.one") read in one or more dump files d = dump("dump.one") read in one or more dump files
d = dump("dump.1 dump.2.gz") can be gzipped d = dump("dump.1 dump.2.gz") can be gzipped
d = dump("dump.*") wildcard expands to multiple files d = dump("dump.*") wildcard expands to multiple files
d = dump("dump.*",0) two args = store filenames, but don't read d = dump("dump.*",0) two args = store filenames, but don't read
incomplete and duplicate snapshots are deleted incomplete and duplicate snapshots are deleted
if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz) if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
atoms will be unscaled if stored in files as scaled atoms will be unscaled if stored in files as scaled
time = d.next() read next snapshot from dump files time = d.next() read next snapshot from dump files
used with 2-argument constructor to allow reading snapshots one-at-a-time used with 2-argument constructor to allow reading snapshots one-at-a-time
snapshot will be skipped only if another snapshot has same time stamp snapshot will be skipped only if another snapshot has same time stamp
@ -31,21 +31,21 @@ time = d.next() read next snapshot from dump files
d.map(1,"id",3,"x") assign names to atom columns (1-N) d.map(1,"id",3,"x") assign names to atom columns (1-N)
not needed if dump file is self-describing not needed if dump file is self-describing
d.tselect.all() select all timesteps d.tselect.all() select all timesteps
d.tselect.one(N) select only timestep N d.tselect.one(N) select only timestep N
d.tselect.none() deselect all timesteps d.tselect.none() deselect all timesteps
d.tselect.skip(M) select every Mth step d.tselect.skip(M) select every Mth step
d.tselect.test("$t >= 100 and $t < 10000") select matching timesteps d.tselect.test("$t >= 100 and $t < 10000") select matching timesteps
d.delete() delete non-selected timesteps d.delete() delete non-selected timesteps
selecting a timestep also selects all atoms in the timestep selecting a timestep also selects all atoms in the timestep
skip() and test() only select from currently selected timesteps skip() and test() only select from currently selected timesteps
test() uses a Python Boolean expression with $t for timestep value test() uses a Python Boolean expression with $t for timestep value
Python comparison syntax: == != < > <= >= and or Python comparison syntax: == != < > <= >= and or
d.aselect.all() select all atoms in all steps d.aselect.all() select all atoms in all steps
d.aselect.all(N) select all atoms in one step d.aselect.all(N) select all atoms in one step
d.aselect.test("$id > 100 and $type == 2") select match atoms in all steps d.aselect.test("$id > 100 and $type == 2") select match atoms in all steps
d.aselect.test("$id > 100 and $type == 2",N) select matching atoms in one step d.aselect.test("$id > 100 and $type == 2",N) select matching atoms in one step
@ -56,24 +56,24 @@ d.aselect.test("$id > 100 and $type == 2",N) select matching atoms in one step
Python comparison syntax: == != < > <= >= and or Python comparison syntax: == != < > <= >= and or
$name must end with a space $name must end with a space
d.write("file") write selected steps/atoms to dump file d.write("file") write selected steps/atoms to dump file
d.write("file",head,app) write selected steps/atoms to dump file d.write("file",head,app) write selected steps/atoms to dump file
d.scatter("tmp") write selected steps/atoms to multiple files d.scatter("tmp") write selected steps/atoms to multiple files
write() can be specified with 2 additional flags write() can be specified with 2 additional flags
headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append head = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
d.scale() scale x,y,z to 0-1 for all timesteps d.scale() scale x,y,z to 0-1 for all timesteps
d.scale(100) scale atom coords for timestep N d.scale(100) scale atom coords for timestep N
d.unscale() unscale x,y,z to box size to all timesteps d.unscale() unscale x,y,z to box size to all timesteps
d.unscale(1000) unscale atom coords for timestep N d.unscale(1000) unscale atom coords for timestep N
d.wrap() wrap x,y,z into periodic box via ix,iy,iz d.wrap() wrap x,y,z into periodic box via ix,iy,iz
d.unwrap() unwrap x,y,z out of box via ix,iy,iz d.unwrap() unwrap x,y,z out of box via ix,iy,iz
d.owrap("other") wrap x,y,z to same image as another atom d.owrap("other") wrap x,y,z to same image as another atom
d.sort() sort atoms by atom ID in all selected steps d.sort() sort atoms by atom ID in all selected steps
d.sort("x") sort atoms by column value in all steps d.sort("x") sort atoms by column value in all steps
d.sort(1000) sort atoms in timestep N d.sort(1000) sort atoms in timestep N
scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
wrap(), unwrap(), owrap() require ix,iy,iz be defined wrap(), unwrap(), owrap() require ix,iy,iz be defined
@ -85,8 +85,8 @@ d.sort(1000) sort atoms in timestep N
m1,m2 = d.minmax("type") find min/max values for a column m1,m2 = d.minmax("type") find min/max values for a column
d.set("$ke = $vx * $vx + $vy * $vy") set a column to a computed value d.set("$ke = $vx * $vx + $vy * $vy") set a column to a computed value
d.setv("type",vector) set a column to a vector of values d.setv("type",vector) set a column to a vector of values
d.spread("ke",N,"color") 2nd col = N ints spread over 1st col d.spread("ke",N,"color") 2nd col = N ints spread over 1st col
d.clone(1000,"color") clone timestep N values to other steps d.clone(1000,"color") clone timestep N values to other steps
minmax() operates on selected timesteps and atoms minmax() operates on selected timesteps and atoms
set() operates on selected timesteps and atoms set() operates on selected timesteps and atoms
@ -107,7 +107,7 @@ d.clone(1000,"color") clone timestep N values to other steps
values at every timestep are set to value at timestep N for that atom ID values at every timestep are set to value at timestep N for that atom ID
useful for propagating a color map useful for propagating a color map
t = d.time() return vector of selected timestep values t = d.time() return vector of selected timestep values
fx,fy,... = d.atom(100,"fx","fy",...) return vector(s) for atom ID N fx,fy,... = d.atom(100,"fx","fy",...) return vector(s) for atom ID N
fx,fy,... = d.vecs(1000,"fx","fy",...) return vector(s) for timestep N fx,fy,... = d.vecs(1000,"fx","fy",...) return vector(s) for timestep N
@ -117,7 +117,7 @@ fx,fy,... = d.vecs(1000,"fx","fy",...) return vector(s) for timestep N
index,time,flag = d.iterator(0/1) loop over dump snapshots index,time,flag = d.iterator(0/1) loop over dump snapshots
time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects
d.atype = "color" set column returned as "type" by viz d.atype = "color" set column returned as "type" by viz
d.extra(obj) extract bond/tri/line info from obj d.extra(obj) extract bond/tri/line info from obj
iterator() loops over selected timesteps iterator() loops over selected timesteps
iterator() called with arg = 0 first time, with arg = 1 on subsequent calls iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@ -137,7 +137,7 @@ d.extra(obj) extract bond/tri/line info from obj
if extra() used to define lines, else NULL if extra() used to define lines, else NULL
atype is column name viz() will return as atom type (def = "type") atype is column name viz() will return as atom type (def = "type")
extra() extracts bonds/tris/lines from obj each time viz() is called extra() extracts bonds/tris/lines from obj each time viz() is called
obj can be data object for bonds, cdata object for tris and lines, obj can be data object for bonds, cdata object for tris and lines,
bdump object for bonds, mdump object for tris, ldump object for lines bdump object for bonds, mdump object for tris, ldump object for lines
""" """
@ -204,7 +204,7 @@ class dump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self,*input,**kwargs): def __init__(self,*input,**kwargs):
self.snaps = [] self.snaps = []
self.nsnaps = self.nselect = 0 self.nsnaps = self.nselect = 0
self.names = {} self.names = {}
@ -220,16 +220,16 @@ class dump:
self.multiprocflag = 0 self.multiprocflag = 0
self.fileNums = [] self.fileNums = []
self.objextra = None self.objextra = None
outputfl = True outputfl = True
if isinstance(input[0],dict): # multiprocessing code (the [0] comes from the asteriks in the argumentlist) if isinstance(input[0],dict): # multiprocessing code (the [0] comes from the asteriks in the argumentlist)
dictionary = input[0] dictionary = input[0]
# check whether to output or not # check whether to output or not
if "debugMode" in dictionary: outputfl = dictionary["debugMode"] if "debugMode" in dictionary: outputfl = dictionary["debugMode"]
if outputfl: print "number of subprocess:", os.getpid() if outputfl: print "number of subprocess:", os.getpid()
self.flist = dictionary["filelist"] self.flist = dictionary["filelist"]
self.multiprocflag = 1 self.multiprocflag = 1
self.increment = 0 self.increment = 0
@ -241,7 +241,7 @@ class dump:
for word in words: self.flist += glob.glob(word) for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(input) == 1: if len(self.flist) == 0 and len(input) == 1:
raise StandardError,"no dump file specified" raise StandardError,"no dump file specified"
if len(input) == 1: if len(input) == 1:
self.increment = 0 self.increment = 0
self.read_all(output=outputfl) self.read_all(output=outputfl)
@ -256,11 +256,11 @@ class dump:
# read all snapshots from each file # read all snapshots from each file
# test for gzipped files # test for gzipped files
# check whether to output or not # check whether to output or not
outputfl = True outputfl = True
if "output" in kwargs: outputfl = kwargs["output"] if "output" in kwargs: outputfl = kwargs["output"]
if outputfl: print "reading dump file..." if outputfl: print "reading dump file..."
for i, file in enumerate(self.flist): for i, file in enumerate(self.flist):
@ -292,7 +292,7 @@ class dump:
self.tselect.all(output=outputfl) self.tselect.all(output=outputfl)
# set default names for atom columns if file wasn't self-describing # set default names for atom columns if file wasn't self-describing
if len(self.snaps) == 0: if len(self.snaps) == 0:
if outputfl: print "no column assignments made" if outputfl: print "no column assignments made"
elif len(self.names): elif len(self.names):
@ -300,7 +300,7 @@ class dump:
else: else:
if outputfl: print "no column assignments made" if outputfl: print "no column assignments made"
pass pass
# if snapshots are scaled, unscale them # if snapshots are scaled, unscale them
if (not self.names.has_key("x")) or \ if (not self.names.has_key("x")) or \
@ -331,15 +331,15 @@ class dump:
snap = self.read_snapshot(f) snap = self.read_snapshot(f)
if not snap: if not snap:
self.nextfile += 1 self.nextfile += 1
if self.nextfile == len(self.flist): return -1 if self.nextfile == len(self.flist): return -1
f.close() f.close()
self.eof = 0 self.eof = 0
continue continue
self.eof = f.tell() self.eof = f.tell()
f.close() f.close()
try: try:
self.findtime(snap.time) self.findtime(snap.time)
continue continue
except: break except: break
# select the new snapshot with all its atoms # select the new snapshot with all its atoms
@ -360,7 +360,7 @@ class dump:
# assign column names if not already done and file is self-describing # assign column names if not already done and file is self-describing
# set scale_original to 0/1/-1 for unscaled/scaled/unknown # set scale_original to 0/1/-1 for unscaled/scaled/unknown
# convert xs,xu to x # convert xs,xu to x
def read_snapshot(self,f): def read_snapshot(self,f):
try: try:
snap = Snap() snap = Snap()
@ -407,7 +407,7 @@ class dump:
else: self.names[words[i]] = i else: self.names[words[i]] = i
if xflag == 0 and yflag == 0 and zflag == 0: self.scale_original = 0 if xflag == 0 and yflag == 0 and zflag == 0: self.scale_original = 0
if xflag == 1 and yflag == 1 and zflag == 1: self.scale_original = 1 if xflag == 1 and yflag == 1 and zflag == 1: self.scale_original = 1
if snap.natoms: if snap.natoms:
words = f.readline().split() words = f.readline().split()
ncol = len(words) ncol = len(words)
@ -430,7 +430,7 @@ class dump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# map atom column names # map atom column names
def map(self,*pairs): def map(self,*pairs):
if len(pairs) % 2 != 0: if len(pairs) % 2 != 0:
raise StandardError, "dump map() requires pairs of mappings" raise StandardError, "dump map() requires pairs of mappings"
@ -507,7 +507,7 @@ class dump:
atoms[:,x] = snap.xlo + atoms[:,x]*xprd atoms[:,x] = snap.xlo + atoms[:,x]*xprd
atoms[:,y] = snap.ylo + atoms[:,y]*yprd atoms[:,y] = snap.ylo + atoms[:,y]*yprd
atoms[:,z] = snap.zlo + atoms[:,z]*zprd atoms[:,z] = snap.zlo + atoms[:,z]*zprd
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# wrap coords from outside box to inside # wrap coords from outside box to inside
@ -520,7 +520,7 @@ class dump:
ix = self.names["ix"] ix = self.names["ix"]
iy = self.names["iy"] iy = self.names["iy"]
iz = self.names["iz"] iz = self.names["iz"]
for snap in self.snaps: for snap in self.snaps:
xprd = snap.xhi - snap.xlo xprd = snap.xhi - snap.xlo
yprd = snap.yhi - snap.ylo yprd = snap.yhi - snap.ylo
@ -542,7 +542,7 @@ class dump:
ix = self.names["ix"] ix = self.names["ix"]
iy = self.names["iy"] iy = self.names["iy"]
iz = self.names["iz"] iz = self.names["iz"]
for snap in self.snaps: for snap in self.snaps:
xprd = snap.xhi - snap.xlo xprd = snap.xhi - snap.xlo
yprd = snap.yhi - snap.ylo yprd = snap.yhi - snap.ylo
@ -555,10 +555,10 @@ class dump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# wrap coords to same image as atom ID stored in "other" column # wrap coords to same image as atom ID stored in "other" column
# if dynamic extra lines or triangles defined, owrap them as well # if dynamic extra lines or triangles defined, owrap them as well
def owrap(self,other): def owrap(self,other):
print "Wrapping to other ..." print "Wrapping to other ..."
id = self.names["id"] id = self.names["id"]
x = self.names["x"] x = self.names["x"]
y = self.names["y"] y = self.names["y"]
@ -584,10 +584,10 @@ class dump:
# should bonds also be owrapped ? # should bonds also be owrapped ?
if self.lineflag == 2 or self.triflag == 2: if self.lineflag == 2 or self.triflag == 2:
self.objextra.owrap(snap.time,xprd,yprd,zprd,ids,atoms,iother,ix,iy,iz) self.objextra.owrap(snap.time,xprd,yprd,zprd,ids,atoms,iother,ix,iy,iz)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# convert column names assignment to a string, in column order # convert column names assignment to a string, in column order
def names2str(self): def names2str(self):
ncol = max(self.names.values()) #len(self.snaps[0].atoms[0]) ncol = max(self.names.values()) #len(self.snaps[0].atoms[0])
pairs = self.names.items() pairs = self.names.items()
@ -603,11 +603,11 @@ class dump:
# if arg = numeric, sort atoms in single step # if arg = numeric, sort atoms in single step
def sort(self,*list, **kwargs): def sort(self,*list, **kwargs):
# check whether to output or not # check whether to output or not
outputfl = True outputfl = True
if "output" in kwargs: outputfl = kwargs["output"] if "output" in kwargs: outputfl = kwargs["output"]
if len(list) == 0: if len(list) == 0:
if outputfl: print "Sorting selected snapshots ..." if outputfl: print "Sorting selected snapshots ..."
id = self.names["id"] id = self.names["id"]
@ -655,7 +655,7 @@ class dump:
print >>f,snap.ylo,snap.yhi print >>f,snap.ylo,snap.yhi
print >>f,snap.zlo,snap.zhi print >>f,snap.zlo,snap.zhi
print >>f,"ITEM: ATOMS",namestr print >>f,"ITEM: ATOMS",namestr
atoms = snap.atoms atoms = snap.atoms
nvalues = len(atoms[0]) nvalues = len(atoms[0])
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
@ -679,7 +679,7 @@ class dump:
if not snap.tselect: continue if not snap.tselect: continue
print snap.time, print snap.time,
sys.stdout.flush() sys.stdout.flush()
file = root + "." + str(snap.time) file = root + "." + str(snap.time)
f = open(file,"w") f = open(file,"w")
print >>f,"ITEM: TIMESTEP" print >>f,"ITEM: TIMESTEP"
@ -691,7 +691,7 @@ class dump:
print >>f,snap.ylo,snap.yhi print >>f,snap.ylo,snap.yhi
print >>f,snap.zlo,snap.zhi print >>f,snap.zlo,snap.zhi
print >>f,"ITEM: ATOMS",namestr print >>f,"ITEM: ATOMS",namestr
atoms = snap.atoms atoms = snap.atoms
nvalues = len(atoms[0]) nvalues = len(atoms[0])
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
@ -733,7 +733,7 @@ class dump:
lhs = list[0][1:] lhs = list[0][1:]
if not self.names.has_key(lhs): if not self.names.has_key(lhs):
self.newcolumn(lhs) self.newcolumn(lhs)
for item in list: for item in list:
name = item[1:] name = item[1:]
column = self.names[name] column = self.names[name]
@ -745,7 +745,7 @@ class dump:
if not snap.tselect: continue if not snap.tselect: continue
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
if snap.aselect[i]: exec ceq if snap.aselect[i]: exec ceq
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set a column value via an input vec for all selected snapshots/atoms # set a column value via an input vec for all selected snapshots/atoms
@ -765,7 +765,7 @@ class dump:
if snap.aselect[i]: if snap.aselect[i]:
atoms[i][icol] = vec[m] atoms[i][icol] = vec[m]
m += 1 m += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# clone value in col across selected timesteps for atoms with same ID # clone value in col across selected timesteps for atoms with same ID
@ -831,7 +831,7 @@ class dump:
columns.append(self.names[name]) columns.append(self.names[name])
values.append(self.nselect * [0]) values.append(self.nselect * [0])
ncol = len(columns) ncol = len(columns)
id = self.names["id"] id = self.names["id"]
m = 0 m = 0
for snap in self.snaps: for snap in self.snaps:
@ -847,13 +847,13 @@ class dump:
if len(list) == 1: return values[0] if len(list) == 1: return values[0]
else: return values else: return values
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# extract vector(s) of values for selected atoms at chosen timestep # extract vector(s) of values for selected atoms at chosen timestep
def vecs(self,n,*list): def vecs(self,n,*list):
snap = self.snaps[self.findtime(n)] snap = self.snaps[self.findtime(n)]
if len(list) == 0: if len(list) == 0:
raise StandardError, "no columns specified" raise StandardError, "no columns specified"
columns = [] columns = []
@ -908,7 +908,7 @@ class dump:
del self.snaps[i] del self.snaps[i]
else: else:
i += 1 i += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# iterate over selected snapshots # iterate over selected snapshots
@ -920,12 +920,12 @@ class dump:
self.iterate = i self.iterate = i
return i,self.snaps[i].time,1 return i,self.snaps[i].time,1
return 0,0,-1 return 0,0,-1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of atoms to viz for snapshot isnap # return list of atoms to viz for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
# augment with bonds, tris, lines if extra() was invoked # augment with bonds, tris, lines if extra() was invoked
def viz(self,index,flag=0): def viz(self,index,flag=0):
if not flag: isnap = index if not flag: isnap = index
else: else:
@ -949,7 +949,7 @@ class dump:
# create atom list needed by viz from id,type,x,y,z # create atom list needed by viz from id,type,x,y,z
# need Numeric/Numpy mode here # need Numeric/Numpy mode here
atoms = [] atoms = []
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
if not snap.aselect[i]: continue if not snap.aselect[i]: continue
@ -989,7 +989,7 @@ class dump:
if self.triflag == 1: tris = self.trilist if self.triflag == 1: tris = self.trilist
elif self.triflag == 2: elif self.triflag == 2:
tmp1,tmp2,tmp3,tmp4,tris,tmp5 = self.objextra.viz(time,1) tmp1,tmp2,tmp3,tmp4,tris,tmp5 = self.objextra.viz(time,1)
# create list of lines from static or dynamic tri list # create list of lines from static or dynamic tri list
# if dynamic, could eliminate lines for unselected atoms # if dynamic, could eliminate lines for unselected atoms
@ -1000,7 +1000,7 @@ class dump:
tmp1,tmp2,tmp3,tmp4,tmp5,lines = self.objextra.viz(time,1) tmp1,tmp2,tmp3,tmp4,tmp5,lines = self.objextra.viz(time,1)
return time,box,atoms,bonds,tris,lines return time,box,atoms,bonds,tris,lines
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def findtime(self,n): def findtime(self,n):
@ -1045,7 +1045,7 @@ class dump:
def extra(self,arg): def extra(self,arg):
# data object, grab bonds statically # data object, grab bonds statically
if type(arg) is types.InstanceType and ".data" in str(arg.__class__): if type(arg) is types.InstanceType and ".data" in str(arg.__class__):
self.bondflag = 0 self.bondflag = 0
try: try:
@ -1062,7 +1062,7 @@ class dump:
raise StandardError,"could not extract bonds from data object" raise StandardError,"could not extract bonds from data object"
# cdata object, grab tris and lines statically # cdata object, grab tris and lines statically
elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__): elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
self.triflag = self.lineflag = 0 self.triflag = self.lineflag = 0
try: try:
@ -1077,32 +1077,32 @@ class dump:
raise StandardError,"could not extract tris/lines from cdata object" raise StandardError,"could not extract tris/lines from cdata object"
# mdump object, grab tris dynamically # mdump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__): elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
self.triflag = 2 self.triflag = 2
self.objextra = arg self.objextra = arg
# bdump object, grab bonds dynamically # bdump object, grab bonds dynamically
elif type(arg) is types.InstanceType and ".bdump" in str(arg.__class__): elif type(arg) is types.InstanceType and ".bdump" in str(arg.__class__):
self.bondflag = 2 self.bondflag = 2
self.objextra = arg self.objextra = arg
# ldump object, grab tris dynamically # ldump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".ldump" in str(arg.__class__): elif type(arg) is types.InstanceType and ".ldump" in str(arg.__class__):
self.lineflag = 2 self.lineflag = 2
self.objextra = arg self.objextra = arg
# tdump object, grab tris dynamically # tdump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".tdump" in str(arg.__class__): elif type(arg) is types.InstanceType and ".tdump" in str(arg.__class__):
self.triflag = 2 self.triflag = 2
self.objextra = arg self.objextra = arg
else: else:
raise StandardError,"unrecognized argument to dump.extra()" raise StandardError,"unrecognized argument to dump.extra()"
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def compare_atom(self,a,b): def compare_atom(self,a,b):
@ -1111,7 +1111,7 @@ class dump:
elif a[0] > b[0]: elif a[0] > b[0]:
return 1 return 1
else: else:
return 0 return 0
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# one snapshot # one snapshot
@ -1126,15 +1126,15 @@ class tselect:
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def all(self,**kwargs): def all(self,**kwargs):
# check whether to output or not # check whether to output or not
outputfl = True outputfl = True
if "output" in kwargs: outputfl = kwargs["output"] if "output" in kwargs: outputfl = kwargs["output"]
data = self.data data = self.data
for snap in data.snaps: for snap in data.snaps:
snap.tselect = 1 snap.tselect = 1
@ -1178,7 +1178,7 @@ class tselect:
data.nselect -= 1 data.nselect -= 1
data.aselect.all() data.aselect.all()
print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps) print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def test(self,teststr): def test(self,teststr):
@ -1224,7 +1224,7 @@ class aselect:
data = self.data data = self.data
# replace all $var with snap.atoms references and compile test string # replace all $var with snap.atoms references and compile test string
pattern = "\$\w*" pattern = "\$\w*"
list = re.findall(pattern,teststr) list = re.findall(pattern,teststr)
for item in list: for item in list:

20
src/dump2force.py
View File

@ -4,10 +4,10 @@ A simple routine to load in a LIGGGHTS hybrid dump file containing
contact and contact force data and convert into a .vtk unstructured contact and contact force data and convert into a .vtk unstructured
grid which can be used to visualise the force network. This routine grid which can be used to visualise the force network. This routine
also writes the length of the connection between particles, in order also writes the length of the connection between particles, in order
to be able to filter out incorrect connections (produced by the to be able to filter out incorrect connections (produced by the
"deform" fix) "deform" fix)
This routine is based on Mark Bentley's dump2force (Space Research Institute, This routine is based on Mark Bentley's dump2force (Space Research Institute,
Austrian Academy of Sciences, mark.bentley@oeaw.ac.at) Austrian Academy of Sciences, mark.bentley@oeaw.ac.at)
contributing author: Stefan Radl, TU Graz (radl@tugraz.at) contributing author: Stefan Radl, TU Graz (radl@tugraz.at)
@ -39,7 +39,7 @@ import sys, os
# Check for command line arguments # Check for command line arguments
if len(sys.argv) != 2: if len(sys.argv) != 2:
sys.exit('Usage: dump2force.py <filename>, where filename is a SINGLE filename; typically dump.<runname>') sys.exit('Usage: dump2force.py <filename>, where filename is a SINGLE filename; typically dump.<runname>')
elif len(sys.argv) == 2: # we have one input param, that should be parsed as a filename elif len(sys.argv) == 2: # we have one input param, that should be parsed as a filename
filename = str(sys.argv[1]) filename = str(sys.argv[1])
if not os.path.isfile(filename): if not os.path.isfile(filename):
@ -101,7 +101,7 @@ while timestep >= 0:
# one datasets has some missing, data for the previous timestep are still displayed - # one datasets has some missing, data for the previous timestep are still displayed -
# this means that it is better here to generate "empty" files for these timesteps. # this means that it is better here to generate "empty" files for these timesteps.
if forcedata.snaps[fileindex].natoms == 0: if forcedata.snaps[fileindex].natoms == 0:
vtufile = fileprefix+'_'+str(timestep)+'.vtu' vtufile = fileprefix+'_'+str(timestep)+'.vtu'
vtufile = os.path.join(outputdir,vtufile) vtufile = os.path.join(outputdir,vtufile)
vtuwrite = file(vtufile,'w') vtuwrite = file(vtufile,'w')
@ -118,7 +118,7 @@ while timestep >= 0:
</Piece> </Piece>
</UnstructuredGrid> </UnstructuredGrid>
</VTKFile>""") </VTKFile>""")
else: else:
# ****************************************** # ******************************************
# Cell and connection lists # Cell and connection lists
@ -168,7 +168,7 @@ while timestep >= 0:
-np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["y2"]],dtype=np.float64))**2 \ -np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["y2"]],dtype=np.float64))**2 \
+ \ + \
(np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["z1"]],dtype=np.float64) \ (np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["z1"]],dtype=np.float64) \
-np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["z2"]],dtype=np.float64))**2 -np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["z2"]],dtype=np.float64))**2
connectionLength = np.sqrt(connectionLength) connectionLength = np.sqrt(connectionLength)
@ -217,7 +217,7 @@ while timestep >= 0:
y = np.zeros( npoints, dtype=np.float64) y = np.zeros( npoints, dtype=np.float64)
z = np.zeros( npoints, dtype=np.float64) z = np.zeros( npoints, dtype=np.float64)
counter = 0 counter = 0
for id in ids: for id in ids:
if id in id1: if id in id1:
index = id1.index(id) index = id1.index(id)
@ -229,10 +229,10 @@ while timestep >= 0:
xtemp,ytemp,ztemp = forcedata.snaps[fileindex].atoms[index,forcedata.names["x2"]], \ xtemp,ytemp,ztemp = forcedata.snaps[fileindex].atoms[index,forcedata.names["x2"]], \
forcedata.snaps[fileindex].atoms[index,forcedata.names["y2"]], \ forcedata.snaps[fileindex].atoms[index,forcedata.names["y2"]], \
forcedata.snaps[fileindex].atoms[index,forcedata.names["z2"]] forcedata.snaps[fileindex].atoms[index,forcedata.names["z2"]]
x[counter]=xtemp x[counter]=xtemp
y[counter]=ytemp y[counter]=ytemp
z[counter]=ztemp z[counter]=ztemp
counter += 1 counter += 1
# Now create the connectivity list - this corresponds to pairs of IDs, but referencing # Now create the connectivity list - this corresponds to pairs of IDs, but referencing
@ -241,7 +241,7 @@ while timestep >= 0:
# If the periodic flag is set for a given interactions, DO NOT connect the points # If the periodic flag is set for a given interactions, DO NOT connect the points
# (to avoid lines that cross the simulation domain) # (to avoid lines that cross the simulation domain)
# Mask out periodic interactions from the cell (connectivity) array # Mask out periodic interactions from the cell (connectivity) array
# newList = [word for (word, mask) in zip(s,b) if mask] # newList = [word for (word, mask) in zip(s,b) if mask]
id1_masked = [ident for (ident,mask) in zip(id1,np.invert(periodic)) if mask] id1_masked = [ident for (ident,mask) in zip(id1,np.invert(periodic)) if mask]

50
src/ensight.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# ensight tool # ensight tool
@ -11,7 +11,7 @@
oneline = "Convert LAMMPS snapshots or meshes to Ensight format" oneline = "Convert LAMMPS snapshots or meshes to Ensight format"
docstr = """ docstr = """
e = ensight(d) d = object with atoms or elements (dump,data,mdump) e = ensight(d) d = object with atoms or elements (dump,data,mdump)
e.change = 1 set to 1 if element nodal xyz change with time (def = 0) e.change = 1 set to 1 if element nodal xyz change with time (def = 0)
e.maxtype = 10 max particle type, set if query to data will be bad e.maxtype = 10 max particle type, set if query to data will be bad
@ -74,12 +74,12 @@ class ensight:
self.which = 1 self.which = 1
else: else:
raise StandardError,"unrecognized object passed to ensight" raise StandardError,"unrecognized object passed to ensight"
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def one(self,*args): def one(self,*args):
if len(args) % 2 == 0: root = "tmp" if len(args) % 2 == 0: root = "tmp"
else: else:
root = args[0] root = args[0]
args = args[1:] args = args[1:]
@ -90,7 +90,7 @@ class ensight:
if self.which == 0 and self.maxtype == 0: if self.which == 0 and self.maxtype == 0:
self.maxtype = self.data.maxtype() self.maxtype = self.data.maxtype()
# write Ensight *.case header file # write Ensight *.case header file
f = open("%s.case" % root,"w") f = open("%s.case" % root,"w")
@ -140,7 +140,7 @@ class ensight:
else: else:
self.variable_file_elements(vfiles[i],pairs[i][1],etype,values) self.variable_file_elements(vfiles[i],pairs[i][1],etype,values)
print >>vfiles[i],"END TIME STEP" print >>vfiles[i],"END TIME STEP"
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
@ -156,7 +156,7 @@ class ensight:
def increment(self,*args): def increment(self,*args):
if len(args) % 2 == 0: root = "tmp" if len(args) % 2 == 0: root = "tmp"
else: else:
root = args[0] root = args[0]
args = args[1:] args = args[1:]
@ -214,7 +214,7 @@ class ensight:
else: else:
self.variable_file_elements(vfiles[i],pairs[i][1],etype,values) self.variable_file_elements(vfiles[i],pairs[i][1],etype,values)
print >>vfiles[i],"END TIME STEP" print >>vfiles[i],"END TIME STEP"
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
@ -236,7 +236,7 @@ class ensight:
def many(self,*args): def many(self,*args):
if len(args) % 2 == 0: root = "tmp" if len(args) % 2 == 0: root = "tmp"
else: else:
root = args[0] root = args[0]
args = args[1:] args = args[1:]
@ -268,20 +268,20 @@ class ensight:
files = [] files = []
if n < 10: if n < 10:
file = root + "000" + str(n) + ".xyz" file = root + "000" + str(n) + ".xyz"
for pair in pairs: for pair in pairs:
files.append(root + "000" + str(n) + "." + pair[0]) files.append(root + "000" + str(n) + "." + pair[0])
elif n < 100: elif n < 100:
file = root + "00" + str(n) + ".xyz" file = root + "00" + str(n) + ".xyz"
for pair in pairs: for pair in pairs:
files.append(root + "00" + str(n) + "." + pair[0]) files.append(root + "00" + str(n) + "." + pair[0])
elif n < 1000: elif n < 1000:
file = root + "0" + str(n) + ".xyz" file = root + "0" + str(n) + ".xyz"
for pair in pairs: for pair in pairs:
files.append(root + "0" + str(n) + "." + pair[0]) files.append(root + "0" + str(n) + "." + pair[0])
else: else:
file = root + str(n) + ".xyz" file = root + str(n) + ".xyz"
for pair in pairs: for pair in pairs:
files.append(root + str(n) + "." + pair[0]) files.append(root + str(n) + "." + pair[0])
if self.which == 0: if self.which == 0:
f = open(file,"w") f = open(file,"w")
@ -309,19 +309,19 @@ class ensight:
self.variable_file_atoms(f,pairs[i][1],atoms,values) self.variable_file_atoms(f,pairs[i][1],atoms,values)
else: else:
self.variable_file_elements(f,pairs[i][1],etype,values) self.variable_file_elements(f,pairs[i][1],etype,values)
f.close() f.close()
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
print "\nwrote %s snapshots in Ensight format" % n print "\nwrote %s snapshots in Ensight format" % n
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def single(self,time,*args): def single(self,time,*args):
if len(args) % 2 == 0: root = "tmp" if len(args) % 2 == 0: root = "tmp"
else: else:
root = args[0] root = args[0]
args = args[1:] args = args[1:]
@ -343,7 +343,7 @@ class ensight:
which = self.data.findtime(time) which = self.data.findtime(time)
etype = 0 etype = 0
f = open(root + ".xyz","w") f = open(root + ".xyz","w")
if self.which == 0: if self.which == 0:
time,box,atoms,bonds,tris,lines = self.data.viz(which) time,box,atoms,bonds,tris,lines = self.data.viz(which)
@ -353,7 +353,7 @@ class ensight:
self.coord_file_elements(f,box,nodes,elements) self.coord_file_elements(f,box,nodes,elements)
etype = len(elements[0]) etype = len(elements[0])
f.close() f.close()
for i in range(len(pairs)): for i in range(len(pairs)):
values = self.data.vecs(time,pairs[i][0]) values = self.data.vecs(time,pairs[i][0])
f = open(root + "." + pairs[i][0],"w") f = open(root + "." + pairs[i][0],"w")
@ -362,14 +362,14 @@ class ensight:
else: else:
self.variable_file_elements(f,pairs[i][1],etype,values) self.variable_file_elements(f,pairs[i][1],etype,values)
f.close() f.close()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# write Ensight case file # write Ensight case file
def case_file(self,f,root,pairs,multifile,nsnaps,times): def case_file(self,f,root,pairs,multifile,nsnaps,times):
print >>f,"# Ensight case file\n" print >>f,"# Ensight case file\n"
print >>f,"FORMAT\ntype: ensight gold\n" print >>f,"FORMAT\ntype: ensight gold\n"
if self.which == 0: if self.which == 0:
if multifile: if multifile:
# print >>f,"GEOMETRY\nmodel: %s****.xyz change_coords_only\n" % root # print >>f,"GEOMETRY\nmodel: %s****.xyz change_coords_only\n" % root
@ -411,7 +411,7 @@ class ensight:
if i % 10 == 9: print >>f if i % 10 == 9: print >>f
print >>f print >>f
print >>f print >>f
if not multifile: if not multifile:
print >>f,"FILE" print >>f,"FILE"
print >>f,"file set: 1" print >>f,"file set: 1"

150
src/gl.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# gl tool # gl tool
@ -16,8 +16,8 @@ g = gl(d) create OpenGL display for data in d
d = atom snapshot object (dump, data) d = atom snapshot object (dump, data)
g.bg("black") set background color (def = "black") g.bg("black") set background color (def = "black")
g.size(N) set image size to NxN g.size(N) set image size to NxN
g.size(N,M) set image size to NxM g.size(N,M) set image size to NxM
g.rotate(60,135) view from z theta and azimuthal phi (def = 60,30) g.rotate(60,135) view from z theta and azimuthal phi (def = 60,30)
g.shift(x,y) translate by x,y pixels in view window (def = 0,0) g.shift(x,y) translate by x,y pixels in view window (def = 0,0)
g.zoom(0.5) scale image by factor (def = 1) g.zoom(0.5) scale image by factor (def = 1)
@ -27,7 +27,7 @@ g.box(0/1/2,"red",4) set box edge thickness
g.file = "image" file prefix for created images (def = "image") g.file = "image" file prefix for created images (def = "image")
g.show(N) show image of snapshot at timestep N g.show(N) show image of snapshot at timestep N
g.all() make images of all selected snapshots g.all() make images of all selected snapshots
g.all(P) images of all, start file label at P g.all(P) images of all, start file label at P
g.all(N,M,P) make M images of snapshot N, start label at P g.all(N,M,P) make M images of snapshot N, start label at P
@ -40,12 +40,12 @@ g.pan() no pan during all() (default)
g.select = "$x > %g*3.0" string to pass to d.aselect.test() during all() g.select = "$x > %g*3.0" string to pass to d.aselect.test() during all()
g.select = "" no extra aselect (default) g.select = "" no extra aselect (default)
%g varies from 0.0 to 1.0 from beginning to end of all() %g varies from 0.0 to 1.0 from beginning to end of all()
g.acol(2,"green") set atom colors by atom type (1-N) g.acol(2,"green") set atom colors by atom type (1-N)
g.acol([2,4],["red","blue"]) 1st arg = one type or list of types g.acol([2,4],["red","blue"]) 1st arg = one type or list of types
g.acol(0,"blue") 2nd arg = one color or list of colors g.acol(0,"blue") 2nd arg = one color or list of colors
g.acol(range(20),["red","blue"]) if list lengths unequal, interpolate g.acol(range(20),["red","blue"]) if list lengths unequal, interpolate
g.acol(range(10),"loop") assign colors in loop, randomly ordered g.acol(range(10),"loop") assign colors in loop, randomly ordered
@ -55,23 +55,23 @@ g.acol(range(10),"loop") assign colors in loop, randomly ordered
g.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol() g.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol()
g.bcol() set bond color, same args as acol() g.bcol() set bond color, same args as acol()
g.brad() set bond thickness, same args as arad() g.brad() set bond thickness, same args as arad()
g.tcol() set triangle color, same args as acol() g.tcol() set triangle color, same args as acol()
g.tfill() set triangle fill, 0 fill, 1 line, 2 both g.tfill() set triangle fill, 0 fill, 1 line, 2 both
g.lcol() set line color, same args as acol() g.lcol() set line color, same args as acol()
g.lrad() set line thickness, same args as arad() g.lrad() set line thickness, same args as arad()
g.adef() set atom/bond/tri/line properties to default g.adef() set atom/bond/tri/line properties to default
g.bdef() default = "loop" for colors, 0.45 for radii g.bdef() default = "loop" for colors, 0.45 for radii
g.tdef() default = 0.25 for bond/line thickness g.tdef() default = 0.25 for bond/line thickness
g.ldef() default = 0 fill g.ldef() default = 0 fill
by default 100 types are assigned by default 100 types are assigned
if atom/bond/tri/line has type > # defined properties, is an error if atom/bond/tri/line has type > # defined properties, is an error
from vizinfo import colors access color list from vizinfo import colors access color list
print colors list defined color names and RGB values print colors list defined color names and RGB values
colors["nickname"] = [R,G,B] set new RGB values from 0 to 255 colors["nickname"] = [R,G,B] set new RGB values from 0 to 255
@ -145,7 +145,7 @@ class gl:
self.azphi = 30 self.azphi = 30
self.scale = 1.0 self.scale = 1.0
self.xshift = self.yshift = 0 self.xshift = self.yshift = 0
self.file = "image" self.file = "image"
self.boxflag = 0 self.boxflag = 0
self.bxcol = [1,1,0] self.bxcol = [1,1,0]
@ -162,7 +162,7 @@ class gl:
self.nsides = 10 self.nsides = 10
self.theta_amplify = 2 self.theta_amplify = 2
self.shiny = 2 self.shiny = 2
self.clipflag = 0 self.clipflag = 0
self.clipxlo = self.clipylo = self.clipzlo = 0.0 self.clipxlo = self.clipylo = self.clipzlo = 0.0
self.clipxhi = self.clipyhi = self.clipzhi = 1.0 self.clipxhi = self.clipyhi = self.clipzhi = 1.0
@ -187,7 +187,7 @@ class gl:
self.bdef() self.bdef()
self.tdef() self.tdef()
self.ldef() self.ldef()
self.center = 3*[0] self.center = 3*[0]
self.view = 3*[0] self.view = 3*[0]
self.up = 3*[0] self.up = 3*[0]
@ -209,7 +209,7 @@ class gl:
if not ynew: self.ypixels = self.xpixels if not ynew: self.ypixels = self.xpixels
else: self.ypixels = ynew else: self.ypixels = ynew
self.create_window() self.create_window()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def axis(self,value): def axis(self,value):
@ -221,7 +221,7 @@ class gl:
def create_window(self): def create_window(self):
if self.root: self.root.destroy() if self.root: self.root.destroy()
from __main__ import tkroot from __main__ import tkroot
self.root = Toplevel(tkroot) self.root = Toplevel(tkroot)
self.root.title('Pizza.py gl tool') self.root.title('Pizza.py gl tool')
@ -230,7 +230,7 @@ class gl:
double=1,depth=1) double=1,depth=1)
self.w.pack(expand=YES) self.w.pack(expand=YES)
# self.w.pack(expand=YES,fill=BOTH) # self.w.pack(expand=YES,fill=BOTH)
glViewport(0,0,self.xpixels,self.ypixels) glViewport(0,0,self.xpixels,self.ypixels)
glEnable(GL_LIGHTING); glEnable(GL_LIGHTING);
glEnable(GL_LIGHT0); glEnable(GL_LIGHT0);
@ -245,7 +245,7 @@ class gl:
self.w.parent = self self.w.parent = self
self.w.tkRedraw() self.w.tkRedraw()
tkroot.update_idletasks() # force window to appear tkroot.update_idletasks() # force window to appear
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def clip(self,which,value): def clip(self,which,value):
@ -312,7 +312,7 @@ class gl:
self.up[1] = sin(pi*self.azphi/180) self.up[1] = sin(pi*self.azphi/180)
self.up[2] = 0.0 self.up[2] = 0.0
else: else:
dot = self.view[2] # dot = (0,0,1) . view dot = self.view[2] # dot = (0,0,1) . view
self.up[0] = -dot*self.view[0] # up projected onto v = dot * v self.up[0] = -dot*self.view[0] # up projected onto v = dot * v
self.up[1] = -dot*self.view[1] # up perp to v = up - dot * v self.up[1] = -dot*self.view[1] # up perp to v = up - dot * v
self.up[2] = 1.0 - dot*self.view[2] self.up[2] = 1.0 - dot*self.view[2]
@ -323,7 +323,7 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# reset ztheta,azphi and thus view,up.right # reset ztheta,azphi and thus view,up.right
# called as function from Pizza.py # called as function from Pizza.py
def rotate(self,ztheta,azphi): def rotate(self,ztheta,azphi):
self.ztheta = ztheta self.ztheta = ztheta
self.azphi = azphi self.azphi = azphi
@ -364,11 +364,11 @@ class gl:
# rotate view,up around axis of rotation = old x new # rotate view,up around axis of rotation = old x new
# right = up x view # right = up x view
# reset ztheta,azphi from view # reset ztheta,azphi from view
def mouse_rotate(self,xnew,ynew,xold,yold): def mouse_rotate(self,xnew,ynew,xold,yold):
# change y pixels to measure from bottom of window instead of top # change y pixels to measure from bottom of window instead of top
yold = self.ypixels - yold yold = self.ypixels - yold
ynew = self.ypixels - ynew ynew = self.ypixels - ynew
@ -405,7 +405,7 @@ class gl:
axis[1] = rot[0]*self.right[1] + rot[1]*self.up[1] + rot[2]*self.view[1] axis[1] = rot[0]*self.right[1] + rot[1]*self.up[1] + rot[2]*self.view[1]
axis[2] = rot[0]*self.right[2] + rot[1]*self.up[2] + rot[2]*self.view[2] axis[2] = rot[0]*self.right[2] + rot[1]*self.up[2] + rot[2]*self.view[2]
axis = vecnorm(axis) axis = vecnorm(axis)
# view is changed by (axis x view) scaled by theta # view is changed by (axis x view) scaled by theta
# up is changed by (axis x up) scaled by theta # up is changed by (axis x up) scaled by theta
# force up to be perp to view via up_perp = up - (up . view) view # force up to be perp to view via up_perp = up - (up . view) view
@ -466,14 +466,14 @@ class gl:
# output: eye = distance to view scene from # output: eye = distance to view scene from
# xto,yto,zto = point to look to # xto,yto,zto = point to look to
# xfrom,yfrom,zfrom = point to look from # xfrom,yfrom,zfrom = point to look from
def setview(self): def setview(self):
if not self.ready: return # no distance since no scene yet if not self.ready: return # no distance since no scene yet
self.eye = 3 * self.distance / self.scale self.eye = 3 * self.distance / self.scale
xfactor = 0.5*self.eye*self.xshift/self.xpixels xfactor = 0.5*self.eye*self.xshift/self.xpixels
yfactor = 0.5*self.eye*self.yshift/self.ypixels yfactor = 0.5*self.eye*self.yshift/self.ypixels
self.xto = self.center[0] - xfactor*self.right[0] - yfactor*self.up[0] self.xto = self.center[0] - xfactor*self.right[0] - yfactor*self.up[0]
self.yto = self.center[1] - xfactor*self.right[1] - yfactor*self.up[1] self.yto = self.center[1] - xfactor*self.right[1] - yfactor*self.up[1]
self.zto = self.center[2] - xfactor*self.right[2] - yfactor*self.up[2] self.zto = self.center[2] - xfactor*self.right[2] - yfactor*self.up[2]
@ -484,7 +484,7 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# box attributes, also used for triangle lines # box attributes, also used for triangle lines
def box(self,*args): def box(self,*args):
self.boxflag = args[0] self.boxflag = args[0]
if len(args) > 1: if len(args) > 1:
@ -498,7 +498,7 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# grab all selected snapshots from data object # grab all selected snapshots from data object
# add GL-specific info to each bond # add GL-specific info to each bond
def reload(self): def reload(self):
print "Loading data into gl tool ..." print "Loading data into gl tool ..."
data = self.data data = self.data
@ -527,7 +527,7 @@ class gl:
self.bondframes.append(bonds) self.bondframes.append(bonds)
self.triframes.append(tris) self.triframes.append(tris)
self.lineframes.append(lines) self.lineframes.append(lines)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
print print
@ -543,11 +543,11 @@ class gl:
def nolabel(self): def nolabel(self):
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.labels = [] self.labels = []
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# show a single snapshot # show a single snapshot
# distance from snapshot box or max box for all selected steps # distance from snapshot box or max box for all selected steps
def show(self,ntime): def show(self,ntime):
data = self.data data = self.data
which = data.findtime(ntime) which = data.findtime(ntime)
@ -569,7 +569,7 @@ class gl:
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
self.save() self.save()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def pan(self,*list): def pan(self,*list):
@ -582,7 +582,7 @@ class gl:
self.ztheta_stop = list[3] self.ztheta_stop = list[3]
self.azphi_stop = list[4] self.azphi_stop = list[4]
self.scale_stop = list[5] self.scale_stop = list[5]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def all(self,*list): def all(self,*list):
@ -613,7 +613,7 @@ class gl:
if flag == -1: break if flag == -1: break
fraction = float(i) / (ncount-1) fraction = float(i) / (ncount-1)
if self.select != "": if self.select != "":
newstr = self.select % fraction newstr = self.select % fraction
data.aselect.test(newstr,time) data.aselect.test(newstr,time)
@ -636,7 +636,7 @@ class gl:
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
self.viewupright() self.viewupright()
if n == nstart or self.panflag: self.center = compute_center(box) if n == nstart or self.panflag: self.center = compute_center(box)
if bonds: self.bonds_augment(bonds) if bonds: self.bonds_augment(bonds)
@ -651,7 +651,7 @@ class gl:
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
self.save(file) self.save(file)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
i += 1 i += 1
@ -691,7 +691,7 @@ class gl:
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
self.viewupright() self.viewupright()
if n == nstart or self.panflag: self.center = compute_center(box) if n == nstart or self.panflag: self.center = compute_center(box)
if bonds: self.bonds_augment(bonds) if bonds: self.bonds_augment(bonds)
@ -729,19 +729,19 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# draw the GL scene # draw the GL scene
def redraw(self,o): def redraw(self,o):
# clear window to background color # clear window to background color
glClearColor(self.bgcol[0],self.bgcol[1],self.bgcol[2],0) glClearColor(self.bgcol[0],self.bgcol[1],self.bgcol[2],0)
glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT) glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT)
# not ready if no scene yet # not ready if no scene yet
if not self.ready: return if not self.ready: return
# set view from eye, distance, 3 lookat vectors (from,to,up) # set view from eye, distance, 3 lookat vectors (from,to,up)
glMatrixMode(GL_PROJECTION) glMatrixMode(GL_PROJECTION)
glLoadIdentity() glLoadIdentity()
if self.orthoflag: if self.orthoflag:
@ -757,14 +757,14 @@ class gl:
# draw scene from display list if caching allowed and list hasn't changed # draw scene from display list if caching allowed and list hasn't changed
# else redraw and store as new display list if caching allowed # else redraw and store as new display list if caching allowed
if self.cache and self.cachelist > 0: glCallList(self.cachelist); if self.cache and self.cachelist > 0: glCallList(self.cachelist);
else: else:
if self.cache: if self.cache:
if self.cachelist < 0: glDeleteLists(-self.cachelist,1) if self.cachelist < 0: glDeleteLists(-self.cachelist,1)
self.cachelist = glGenLists(1) self.cachelist = glGenLists(1)
glNewList(self.cachelist,GL_COMPILE_AND_EXECUTE) glNewList(self.cachelist,GL_COMPILE_AND_EXECUTE)
# draw box, clip-box, xyz axes, lines # draw box, clip-box, xyz axes, lines
glDisable(GL_LIGHTING) glDisable(GL_LIGHTING)
@ -781,7 +781,7 @@ class gl:
red,green,blue = self.vizinfo.lcolor[itype] red,green,blue = self.vizinfo.lcolor[itype]
glColor3f(red,green,blue) glColor3f(red,green,blue)
thick = self.vizinfo.lrad[itype] thick = self.vizinfo.lrad[itype]
glLineWidth(thick) glLineWidth(thick)
glBegin(GL_LINES) glBegin(GL_LINES)
glVertex3f(line[2],line[3],line[4]) glVertex3f(line[2],line[3],line[4])
glVertex3f(line[5],line[6],line[7]) glVertex3f(line[5],line[6],line[7])
@ -840,7 +840,7 @@ class gl:
if self.tridraw: if self.tridraw:
fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])] fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])]
if fillflag != 1: if fillflag != 1:
if fillflag: if fillflag:
glEnable(GL_POLYGON_OFFSET_FILL) glEnable(GL_POLYGON_OFFSET_FILL)
@ -919,7 +919,7 @@ class gl:
gluCylinder(obj,rad,rad,bond[10],self.nsides,self.nsides) gluCylinder(obj,rad,rad,bond[10],self.nsides,self.nsides)
glPopMatrix() glPopMatrix()
if self.tridraw: if self.tridraw:
fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])] fillflag = self.vizinfo.tfill[int(self.tridraw[0][1])]
if fillflag != 1: if fillflag != 1:
@ -973,7 +973,7 @@ class gl:
glEnd() glEnd()
glEnable(GL_LIGHTING) glEnable(GL_LIGHTING)
glPolygonMode(GL_FRONT_AND_BACK,GL_FILL) glPolygonMode(GL_FRONT_AND_BACK,GL_FILL)
if self.cache: glEndList() if self.cache: glEndList()
glFlush() glFlush()
@ -981,16 +981,16 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# make new call list for each atom type # make new call list for each atom type
# called when atom color/rad/quality is changed # called when atom color/rad/quality is changed
def make_atom_calllist(self): def make_atom_calllist(self):
# extend calllist array if necessary # extend calllist array if necessary
if self.vizinfo.nacolor > self.nclist: if self.vizinfo.nacolor > self.nclist:
for i in range(self.vizinfo.nacolor-self.nclist): self.calllist.append(0) for i in range(self.vizinfo.nacolor-self.nclist): self.calllist.append(0)
self.nclist = self.vizinfo.nacolor self.nclist = self.vizinfo.nacolor
# create new calllist for each atom type # create new calllist for each atom type
for itype in xrange(1,self.vizinfo.nacolor+1): for itype in xrange(1,self.vizinfo.nacolor+1):
if self.calllist[itype]: glDeleteLists(self.calllist[itype],1) if self.calllist[itype]: glDeleteLists(self.calllist[itype],1)
ilist = glGenLists(1) ilist = glGenLists(1)
@ -999,12 +999,12 @@ class gl:
red,green,blue = self.vizinfo.acolor[itype] red,green,blue = self.vizinfo.acolor[itype]
rad = self.vizinfo.arad[itype] rad = self.vizinfo.arad[itype]
glColor3f(red,green,blue); glColor3f(red,green,blue);
# glPointSize(10.0*rad) # glPointSize(10.0*rad)
# glBegin(GL_POINTS) # glBegin(GL_POINTS)
# glVertex3f(0.0,0.0,0.0) # glVertex3f(0.0,0.0,0.0)
# glEnd() # glEnd()
glMaterialfv(GL_FRONT,GL_EMISSION,[red,green,blue,1.0]); glMaterialfv(GL_FRONT,GL_EMISSION,[red,green,blue,1.0]);
glMaterialf(GL_FRONT,GL_SHININESS,self.shiny); glMaterialf(GL_FRONT,GL_SHININESS,self.shiny);
glutSolidSphere(rad,self.nslices,self.nstacks) glutSolidSphere(rad,self.nslices,self.nstacks)
@ -1013,7 +1013,7 @@ class gl:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# augment bond info returned by viz() with info needed for GL draw # augment bond info returned by viz() with info needed for GL draw
# info = length, theta, -dy, dx for bond orientation # info = length, theta, -dy, dx for bond orientation
def bonds_augment(self,bonds): def bonds_augment(self,bonds):
for bond in bonds: for bond in bonds:
dx = bond[5] - bond[2] dx = bond[5] - bond[2]
@ -1044,7 +1044,7 @@ class gl:
glLineWidth(self.bxthick) glLineWidth(self.bxthick)
glColor3f(self.bxcol[0],self.bxcol[1],self.bxcol[2]) glColor3f(self.bxcol[0],self.bxcol[1],self.bxcol[2])
glBegin(GL_LINE_LOOP) glBegin(GL_LINE_LOOP)
glVertex3f(xlo,ylo,zlo) glVertex3f(xlo,ylo,zlo)
glVertex3f(xhi,ylo,zlo) glVertex3f(xhi,ylo,zlo)
@ -1079,7 +1079,7 @@ class gl:
if yhi-ylo > delta: delta = yhi-ylo if yhi-ylo > delta: delta = yhi-ylo
if zhi-zlo > delta: delta = zhi-zlo if zhi-zlo > delta: delta = zhi-zlo
delta *= 0.1 delta *= 0.1
glLineWidth(self.bxthick) glLineWidth(self.bxthick)
glBegin(GL_LINES) glBegin(GL_LINES)
@ -1098,7 +1098,7 @@ class gl:
def save(self,file=None): def save(self,file=None):
self.w.update() # force image on screen to be current before saving it self.w.update() # force image on screen to be current before saving it
pstring = glReadPixels(0,0,self.xpixels,self.ypixels, pstring = glReadPixels(0,0,self.xpixels,self.ypixels,
GL_RGBA,GL_UNSIGNED_BYTE) GL_RGBA,GL_UNSIGNED_BYTE)
snapshot = Image.fromstring("RGBA",(self.xpixels,self.ypixels),pstring) snapshot = Image.fromstring("RGBA",(self.xpixels,self.ypixels),pstring)
@ -1108,14 +1108,14 @@ class gl:
snapshot.save(file + ".png") snapshot.save(file + ".png")
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def adef(self): def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop") self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45) self.vizinfo.setradii("atom",range(100),0.45)
self.make_atom_calllist() self.make_atom_calllist()
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bdef(self): def bdef(self):
@ -1128,14 +1128,14 @@ class gl:
def tdef(self): def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop") self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0) self.vizinfo.setfills("tri",range(100),0)
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ldef(self): def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop") self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25) self.vizinfo.setradii("line",range(100),0.25)
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
@ -1147,29 +1147,29 @@ class gl:
self.make_atom_calllist() self.make_atom_calllist()
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def arad(self,atypes,radii): def arad(self,atypes,radii):
self.vizinfo.setradii("atom",atypes,radii) self.vizinfo.setradii("atom",atypes,radii)
self.make_atom_calllist() self.make_atom_calllist()
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bcol(self,btypes,colors): def bcol(self,btypes,colors):
self.vizinfo.setcolors("bond",btypes,colors) self.vizinfo.setcolors("bond",btypes,colors)
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def brad(self,btypes,radii): def brad(self,btypes,radii):
self.vizinfo.setradii("bond",btypes,radii) self.vizinfo.setradii("bond",btypes,radii)
self.cachelist = -self.cachelist self.cachelist = -self.cachelist
self.w.tkRedraw() self.w.tkRedraw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tcol(self,ttypes,colors): def tcol(self,ttypes,colors):
@ -1208,10 +1208,10 @@ class MyOpengl(Opengl):
args = (self,master,cnf) args = (self,master,cnf)
Opengl.__init__(*args,**kw) Opengl.__init__(*args,**kw)
Opengl.autospin_allowed = 0 Opengl.autospin_allowed = 0
# redraw Opengl scene # redraw Opengl scene
# call parent redraw() method # call parent redraw() method
def tkRedraw(self,*dummy): def tkRedraw(self,*dummy):
if not self.initialised: return if not self.initialised: return
self.tk.call(self._w,'makecurrent') self.tk.call(self._w,'makecurrent')
@ -1220,7 +1220,7 @@ class MyOpengl(Opengl):
# left button translate # left button translate
# access parent xshift/yshift and call parent trans() method # access parent xshift/yshift and call parent trans() method
def tkTranslate(self,event): def tkTranslate(self,event):
dx = event.x - self.xmouse dx = event.x - self.xmouse
dy = event.y - self.ymouse dy = event.y - self.ymouse
@ -1240,7 +1240,7 @@ class MyOpengl(Opengl):
# right button zoom # right button zoom
# access parent scale and call parent zoom() method # access parent scale and call parent zoom() method
def tkScale(self,event): def tkScale(self,event):
scale = 1 - 0.01 * (event.y - self.ymouse) scale = 1 - 0.01 * (event.y - self.ymouse)
if scale < 0.001: scale = 0.001 if scale < 0.001: scale = 0.001

66
src/gnu.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# gnu tool # gnu tool
@ -11,12 +11,12 @@
oneline = "Create plots via GnuPlot plotting program" oneline = "Create plots via GnuPlot plotting program"
docstr = """ docstr = """
g = gnu() start up GnuPlot g = gnu() start up GnuPlot
g.stop() shut down GnuPlot process g.stop() shut down GnuPlot process
g.plot(a) plot vector A against linear index g.plot(a) plot vector A against linear index
g.plot(a,b) plot B against A g.plot(a,b) plot B against A
g.plot(a,b,c,d,...) plot B against A, D against C, etc g.plot(a,b,c,d,...) plot B against A, D against C, etc
g.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc g.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc
each plot argument can be a tuple, list, or Numeric/NumPy vector each plot argument can be a tuple, list, or Numeric/NumPy vector
@ -29,21 +29,21 @@ g.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc
g("plot 'file.dat' using 2:3 with lines") execute string in GnuPlot g("plot 'file.dat' using 2:3 with lines") execute string in GnuPlot
g.enter() enter GnuPlot shell g.enter() enter GnuPlot shell
gnuplot> plot sin(x) with lines type commands directly to GnuPlot gnuplot> plot sin(x) with lines type commands directly to GnuPlot
gnuplot> exit, quit exit GnuPlot shell gnuplot> exit, quit exit GnuPlot shell
g.export("data",range(100),a,...) create file with columns of numbers g.export("data",range(100),a,...) create file with columns of numbers
all vectors must be of equal length all vectors must be of equal length
could plot from file with GnuPlot command: plot 'data' using 1:2 with lines could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
g.select(N) figure N becomes the current plot g.select(N) figure N becomes the current plot
subsequent commands apply to this plot subsequent commands apply to this plot
g.hide(N) delete window for figure N g.hide(N) delete window for figure N
g.save("file") save current plot as file.eps g.save("file") save current plot as file.eps
Set attributes for current plot: Set attributes for current plot:
@ -94,7 +94,7 @@ except: PIZZA_GNUTERM = "x11"
# Class definition # Class definition
class gnu: class gnu:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self): def __init__(self):
@ -102,7 +102,7 @@ class gnu:
self.file = "tmp.gnu" self.file = "tmp.gnu"
self.figures = [] self.figures = []
self.select(1) self.select(1)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def stop(self): def stop(self):
@ -114,7 +114,7 @@ class gnu:
def __call__(self,command): def __call__(self,command):
self.GNUPLOT.write(command + '\n') self.GNUPLOT.write(command + '\n')
self.GNUPLOT.flush() self.GNUPLOT.flush()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def enter(self): def enter(self):
@ -152,7 +152,7 @@ class gnu:
if i: partial_vecs.append(vec[:i]) if i: partial_vecs.append(vec[:i])
else: partial_vecs.append([0]) else: partial_vecs.append([0])
self.plot(*partial_vecs) self.plot(*partial_vecs)
if n < 10: newfile = file + "000" + str(n) if n < 10: newfile = file + "000" + str(n)
elif n < 100: newfile = file + "00" + str(n) elif n < 100: newfile = file + "00" + str(n)
elif n < 1000: newfile = file + "0" + str(n) elif n < 1000: newfile = file + "0" + str(n)
@ -160,7 +160,7 @@ class gnu:
self.save(newfile) self.save(newfile)
n += 1 n += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# write list of equal-length vectors to filename # write list of equal-length vectors to filename
@ -201,7 +201,7 @@ class gnu:
# do not continue until plot file is written out # do not continue until plot file is written out
# else script could go forward and change data file # else script could go forward and change data file
# use tmp.done as semaphore to indicate plot is finished # use tmp.done as semaphore to indicate plot is finished
def save(self,file): def save(self,file):
self.__call__("set terminal postscript enhanced solid lw 2 color portrait") self.__call__("set terminal postscript enhanced solid lw 2 color portrait")
cmd = "set output '%s.eps'" % file cmd = "set output '%s.eps'" % file
@ -212,7 +212,7 @@ class gnu:
while not os.path.exists("tmp.done"): continue while not os.path.exists("tmp.done"): continue
self.__call__("set output") self.__call__("set output")
self.select(self.current) self.select(self.current)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# restore default attributes by creating a new fig object # restore default attributes by creating a new fig object
@ -221,7 +221,7 @@ class gnu:
fig.ncurves = self.figures[self.current-1].ncurves fig.ncurves = self.figures[self.current-1].ncurves
self.figures[self.current-1] = fig self.figures[self.current-1] = fig
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def aspect(self,value): def aspect(self,value):
@ -245,12 +245,12 @@ class gnu:
else: else:
self.figures[self.current-1].ylimit = (values[0],values[1]) self.figures[self.current-1].ylimit = (values[0],values[1])
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def label(self,x,y,text): def label(self,x,y,text):
self.figures[self.current-1].labels.append((x,y,text)) self.figures[self.current-1].labels.append((x,y,text))
self.figures[self.current-1].nlabels += 1 self.figures[self.current-1].nlabels += 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -259,7 +259,7 @@ class gnu:
self.figures[self.current-1].nlabel = 0 self.figures[self.current-1].nlabel = 0
self.figures[self.current-1].labels = [] self.figures[self.current-1].labels = []
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def title(self,*strings): def title(self,*strings):
@ -276,13 +276,13 @@ class gnu:
def xtitle(self,label): def xtitle(self,label):
self.figures[self.current-1].xtitle = label self.figures[self.current-1].xtitle = label
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ytitle(self,label): def ytitle(self,label):
self.figures[self.current-1].ytitle = label self.figures[self.current-1].ytitle = label
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def xlog(self): def xlog(self):
@ -291,7 +291,7 @@ class gnu:
else: else:
self.figures[self.current-1].xlog = 1 self.figures[self.current-1].xlog = 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ylog(self): def ylog(self):
@ -300,7 +300,7 @@ class gnu:
else: else:
self.figures[self.current-1].ylog = 1 self.figures[self.current-1].ylog = 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def curve(self,num,color): def curve(self,num,color):
@ -316,10 +316,10 @@ class gnu:
def draw(self): def draw(self):
fig = self.figures[self.current-1] fig = self.figures[self.current-1]
if not fig.ncurves: return if not fig.ncurves: return
cmd = 'set size ratio ' + str(1.0/float(fig.aspect)) cmd = 'set size ratio ' + str(1.0/float(fig.aspect))
self.__call__(cmd) self.__call__(cmd)
cmd = 'set title ' + '"' + fig.title + '"' cmd = 'set title ' + '"' + fig.title + '"'
self.__call__(cmd) self.__call__(cmd)
cmd = 'set xlabel ' + '"' + fig.xtitle + '"' cmd = 'set xlabel ' + '"' + fig.xtitle + '"'
@ -331,11 +331,11 @@ class gnu:
else: self.__call__("unset logscale x") else: self.__call__("unset logscale x")
if fig.ylog: self.__call__("set logscale y") if fig.ylog: self.__call__("set logscale y")
else: self.__call__("unset logscale y") else: self.__call__("unset logscale y")
if fig.xlimit: if fig.xlimit:
cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']' cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']'
self.__call__(cmd) self.__call__(cmd)
else: self.__call__("set xr [*:*]") else: self.__call__("set xr [*:*]")
if fig.ylimit: if fig.ylimit:
cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']' cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']'
self.__call__(cmd) self.__call__(cmd)
else: self.__call__("set yr [*:*]") else: self.__call__("set yr [*:*]")
@ -365,7 +365,7 @@ class figure:
def __init__(self): def __init__(self):
self.ncurves = 0 self.ncurves = 0
self.colors = [] self.colors = []
self.title = "" self.title = ""
self.xtitle = "" self.xtitle = ""
self.ytitle = "" self.ytitle = ""

12
src/histo.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# histo tool # histo tool
@ -36,7 +36,7 @@ class histo:
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def compute(self,dim,nbins,lo=None,hi=None): def compute(self,dim,nbins,lo=None,hi=None):
@ -46,7 +46,7 @@ class histo:
else: raise StandardError,"illegal dim value" else: raise StandardError,"illegal dim value"
y = nbins*[0] y = nbins*[0]
count = 0 count = 0
n = flag = 0 n = flag = 0
while 1: while 1:
@ -67,19 +67,19 @@ class histo:
delta = (hi-lo) / nbins; delta = (hi-lo) / nbins;
invdelta = 1.0/delta invdelta = 1.0/delta
for atom in atoms: for atom in atoms:
coord = atom[idim] coord = atom[idim]
ibin = int((coord-lo) * invdelta) ibin = int((coord-lo) * invdelta)
if ibin < 0 or ibin >= nbins: continue if ibin < 0 or ibin >= nbins: continue
y[ibin] += 1 y[ibin] += 1
count += 1 count += 1
n += 1 n += 1
x = nbins*[0] x = nbins*[0]
for i in xrange(nbins): x[i] = (i+0.5)*delta for i in xrange(nbins): x[i] = (i+0.5)*delta
print "histogram snapshots = ",n print "histogram snapshots = ",n
print "histogram counts (per snap) = %d (%g)" % (count,float(count)/n) print "histogram counts (per snap) = %d (%g)" % (count,float(count)/n)
print "histogram bounds = ",lo,hi print "histogram bounds = ",lo,hi

52
src/image.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# image tool # image tool
@ -13,14 +13,14 @@ oneline = "View and manipulate images"
docstr = """ docstr = """
i = image("my1.gif my2.gif") display thumbnails of matching images i = image("my1.gif my2.gif") display thumbnails of matching images
i = image("*.png *.gif") wildcards allowed i = image("*.png *.gif") wildcards allowed
i = image("") blank string matches all image suffixes i = image("") blank string matches all image suffixes
i = image() no display window opened if no arg i = image() no display window opened if no arg
image suffixes for blank string = *.png, *.bmp, *.gif, *.tiff, *.tif image suffixes for blank string = *.png, *.bmp, *.gif, *.tiff, *.tif
click on a thumbnail to view it full-size click on a thumbnail to view it full-size
click on thumbnail again to remove full-sized version click on thumbnail again to remove full-sized version
i.view("*.png *.gif") display thumbnails of matching images i.view("*.png *.gif") display thumbnails of matching images
view arg is same as constructor arg view arg is same as constructor arg
@ -62,7 +62,7 @@ except: PIZZA_MONTAGE = "montage"
# Class definition # Class definition
class image: class image:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self,filestr=None): def __init__(self,filestr=None):
@ -84,24 +84,24 @@ class image:
from __main__ import tkroot from __main__ import tkroot
# GUI control window # GUI control window
gui = Toplevel(tkroot) gui = Toplevel(tkroot)
gui.title('Pizza.py image tool') gui.title('Pizza.py image tool')
scroll = \ scroll = \
Pmw.ScrolledFrame(gui,usehullsize=1,hull_width=420,hull_height=500) Pmw.ScrolledFrame(gui,usehullsize=1,hull_width=420,hull_height=500)
pane = scroll.interior() pane = scroll.interior()
ncolumns = 4 ncolumns = 4
for i in xrange(len(files)): for i in xrange(len(files)):
# create new row frame if 1st in column # create new row frame if 1st in column
if i % ncolumns == 0: rowframe = Frame(pane) if i % ncolumns == 0: rowframe = Frame(pane)
oneframe = Frame(rowframe) oneframe = Frame(rowframe)
# create a thumbnail of image # create a thumbnail of image
im = Image.open(files[i]) im = Image.open(files[i])
imt = im.copy() imt = im.copy()
imt.thumbnail((60,60),Image.ANTIALIAS) imt.thumbnail((60,60),Image.ANTIALIAS)
@ -109,7 +109,7 @@ class image:
imt.save("tmp." + basename) imt.save("tmp." + basename)
thumbnail = ImageTk.PhotoImage(file = "tmp." + basename) thumbnail = ImageTk.PhotoImage(file = "tmp." + basename)
os.remove("tmp." + basename) os.remove("tmp." + basename)
# read in full size image # read in full size image
# create a thumbnail object that links to it # create a thumbnail object that links to it
# create button that calls the thumbnail, label with filename # create button that calls the thumbnail, label with filename
@ -119,18 +119,18 @@ class image:
obj = thumbnails(gui,files[i],big,thumbnail) obj = thumbnails(gui,files[i],big,thumbnail)
Button(oneframe,image=thumbnail,command=obj.display).pack(side=TOP) Button(oneframe,image=thumbnail,command=obj.display).pack(side=TOP)
Label(oneframe,text=basename).pack(side=BOTTOM) Label(oneframe,text=basename).pack(side=BOTTOM)
# pack into row frame # pack into row frame
oneframe.pack(side=LEFT) oneframe.pack(side=LEFT)
if (i+1) % ncolumns == 0: rowframe.pack(side=TOP) if (i+1) % ncolumns == 0: rowframe.pack(side=TOP)
if len(files) % ncolumns != 0: rowframe.pack(side=TOP) if len(files) % ncolumns != 0: rowframe.pack(side=TOP)
scroll.pack(side=LEFT) scroll.pack(side=LEFT)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# wrapper on ImageMagick convert command # wrapper on ImageMagick convert command
def convert(self,file1,file2,switch=""): def convert(self,file1,file2,switch=""):
if file1.find('*') < 0 or file2.find('*') < 0: if file1.find('*') < 0 or file2.find('*') < 0:
cmd = "%s %s %s %s" % (PIZZA_CONVERT,switch,file1,file2) cmd = "%s %s %s %s" % (PIZZA_CONVERT,switch,file1,file2)
@ -168,7 +168,7 @@ class image:
for j in range(nsets): cmd += " %s" % fileargs[j] for j in range(nsets): cmd += " %s" % fileargs[j]
commands.getoutput(cmd) commands.getoutput(cmd)
return return
nfiles = len(glob.glob(fileargs[0])) nfiles = len(glob.glob(fileargs[0]))
filesets = [] filesets = []
for i in range(nsets-1): for i in range(nsets-1):
@ -197,7 +197,7 @@ class image:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# thumbnail class # thumbnail class
class thumbnails: class thumbnails:
def __init__(self,root,name,bigimage,thumbimage): def __init__(self,root,name,bigimage,thumbimage):
@ -207,19 +207,19 @@ class thumbnails:
self.name = name self.name = name
self.bigexist = 0 self.bigexist = 0
self.window = None self.window = None
def display(self): def display(self):
# destroy the big image window # destroy the big image window
if self.bigexist: if self.bigexist:
self.bigexist = 0 self.bigexist = 0
if self.window: if self.window:
self.window.destroy() self.window.destroy()
self.window = None self.window = None
# create a new window with the big image # create a new window with the big image
else: else:
self.bigexist = 1 self.bigexist = 1
self.window = Toplevel(self.root) self.window = Toplevel(self.root)
@ -230,4 +230,4 @@ class thumbnails:
# list of file extensions to test for # list of file extensions to test for
# could add any extensions that PIL recognizes # could add any extensions that PIL recognizes
extensions = ["*.png", "*.bmp", "*.gif", "*.tiff", "*.tif"] extensions = ["*.png", "*.bmp", "*.gif", "*.tiff", "*.tif"]

32
src/ldump.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# ldump tool # ldump tool
@ -12,14 +12,14 @@ oneline = "Read dump files with line segment info"
docstr = """ docstr = """
l = ldump("dump.one") read in one or more dump files l = ldump("dump.one") read in one or more dump files
l = ldump("dump.1 dump.2.gz") can be gzipped l = ldump("dump.1 dump.2.gz") can be gzipped
l = ldump("dump.*") wildcard expands to multiple files l = ldump("dump.*") wildcard expands to multiple files
l = ldump("dump.*",0) two args = store filenames, but don't read l = ldump("dump.*",0) two args = store filenames, but don't read
incomplete and duplicate snapshots are deleted incomplete and duplicate snapshots are deleted
no column name assignment is performed no column name assignment is performed
time = l.next() read next snapshot from dump files time = l.next() read next snapshot from dump files
used with 2-argument constructor to allow reading snapshots one-at-a-time used with 2-argument constructor to allow reading snapshots one-at-a-time
snapshot will be skipped only if another snapshot has same time stamp snapshot will be skipped only if another snapshot has same time stamp
@ -43,7 +43,7 @@ time,box,atoms,bonds,tris,lines = l.viz(index) return list of viz objects
lines = id,type,x1,y1,z1,x2,y2,z2 for each line as 2d array lines = id,type,x1,y1,z1,x2,y2,z2 for each line as 2d array
id,type are from associated atom id,type are from associated atom
l.owrap(...) wrap lines to same image as their atoms l.owrap(...) wrap lines to same image as their atoms
owrap() is called by dump tool's owrap() owrap() is called by dump tool's owrap()
useful for wrapping all molecule's atoms/lines the same so it is contiguous useful for wrapping all molecule's atoms/lines the same so it is contiguous
@ -100,7 +100,7 @@ class ldump:
for word in words: self.flist += glob.glob(word) for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1: if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no ldump file specified" raise StandardError,"no ldump file specified"
if len(list) == 1: if len(list) == 1:
self.increment = 0 self.increment = 0
self.read_all() self.read_all()
@ -155,15 +155,15 @@ class ldump:
snap = self.read_snapshot(f) snap = self.read_snapshot(f)
if not snap: if not snap:
self.nextfile += 1 self.nextfile += 1
if self.nextfile == len(self.flist): return -1 if self.nextfile == len(self.flist): return -1
f.close() f.close()
self.eof = 0 self.eof = 0
continue continue
self.eof = f.tell() self.eof = f.tell()
f.close() f.close()
try: try:
self.findtime(snap.time) self.findtime(snap.time)
continue continue
except: break except: break
self.snaps.append(snap) self.snaps.append(snap)
@ -175,7 +175,7 @@ class ldump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read a single snapshot from file f # read a single snapshot from file f
# return snapshot or 0 if failed # return snapshot or 0 if failed
def read_snapshot(self,f): def read_snapshot(self,f):
try: try:
snap = Snap() snap = Snap()
@ -216,7 +216,7 @@ class ldump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# map atom column names # map atom column names
def map(self,*pairs): def map(self,*pairs):
if len(pairs) % 2 != 0: if len(pairs) % 2 != 0:
raise StandardError, "ldump map() requires pairs of mappings" raise StandardError, "ldump map() requires pairs of mappings"
@ -263,7 +263,7 @@ class ldump:
del self.snaps[i] del self.snaps[i]
else: else:
i += 1 i += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of lines to viz for snapshot isnap # return list of lines to viz for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
@ -291,7 +291,7 @@ class ldump:
# create line list from id,type,end1x,end1y,end2x,end2y # create line list from id,type,end1x,end1y,end2x,end2y
# don't add line if all 4 values are 0 since not a line # don't add line if all 4 values are 0 since not a line
lines = [] lines = []
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
atom = snap.atoms[i] atom = snap.atoms[i]
@ -322,7 +322,7 @@ class ldump:
# idump = index of my line I in dump's atoms # idump = index of my line I in dump's atoms
# jdump = atom J in dump's atoms that atom I was owrapped on # jdump = atom J in dump's atoms that atom I was owrapped on
# delx,dely = offset applied to atom I and thus to line I # delx,dely = offset applied to atom I and thus to line I
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
tag = atoms[i][id] tag = atoms[i][id]
idump = idsdump[tag] idump = idsdump[tag]

46
src/log.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# log tool # log tool
@ -28,7 +28,7 @@ nvec = l.nvec # of vectors of thermo info
nlen = l.nlen length of each vectors nlen = l.nlen length of each vectors
names = l.names list of vector names names = l.names list of vector names
t,pe,... = l.get("Time","KE",...) return one or more vectors of values t,pe,... = l.get("Time","KE",...) return one or more vectors of values
l.write("file.txt") write all vectors to a file l.write("file.txt") write all vectors to a file
l.write("file.txt","Time","PE",...) write listed vectors to a file l.write("file.txt","Time","PE",...) write listed vectors to a file
get and write allow abbreviated (uniquely) vector names get and write allow abbreviated (uniquely) vector names
@ -89,7 +89,7 @@ class log:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read all thermo from all files # read all thermo from all files
def read_all(self): def read_all(self):
self.read_header(self.flist[0]) self.read_header(self.flist[0])
if self.nvec == 0: raise StandardError,"log file has no values" if self.nvec == 0: raise StandardError,"log file has no values"
@ -100,7 +100,7 @@ class log:
print print
# sort entries by timestep, cull duplicates # sort entries by timestep, cull duplicates
self.data.sort(self.compare) self.data.sort(self.compare)
self.cull() self.cull()
self.nlen = len(self.data) self.nlen = len(self.data)
@ -133,9 +133,9 @@ class log:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:
@ -161,9 +161,9 @@ class log:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:
@ -224,7 +224,7 @@ class log:
keywords.insert(0,"Step") keywords.insert(0,"Step")
i = 0 i = 0
for keyword in keywords: for keyword in keywords:
self.names.append(keyword) self.names.append(keyword)
self.ptr[keyword] = i self.ptr[keyword] = i
i += 1 i += 1
@ -234,7 +234,7 @@ class log:
line = txt[s1:s2] line = txt[s1:s2]
words = line.split() words = line.split()
for i in range(len(words)): for i in range(len(words)):
self.names.append(words[i]) self.names.append(words[i])
self.ptr[words[i]] = i self.ptr[words[i]] = i
self.nvec = len(self.names) self.nvec = len(self.names)
@ -273,43 +273,43 @@ class log:
if s1 >= 0 and s2 >= 0 and s1 < s2: # found s1,s2 with s1 before s2 if s1 >= 0 and s2 >= 0 and s1 < s2: # found s1,s2 with s1 before s2
if self.style == 2: if self.style == 2:
s1 = txt.find("\n",s1) + 1 s1 = txt.find("\n",s1) + 1
elif s1 >= 0 and s2 >= 0 and s2 < s1: # found s1,s2 with s2 before s1 elif s1 >= 0 and s2 >= 0 and s2 < s1: # found s1,s2 with s2 before s1
s1 = 0 s1 = 0
elif s1 == -1 and s2 >= 0: # found s2, but no s1 elif s1 == -1 and s2 >= 0: # found s2, but no s1
last = 1 last = 1
s1 = 0 s1 = 0
elif s1 >= 0 and s2 == -1: # found s1, but no s2 elif s1 >= 0 and s2 == -1: # found s1, but no s2
last = 1 last = 1
if self.style == 1: if self.style == 1:
s2 = txt.rfind("\n--",s1) + 1 s2 = txt.rfind("\n--",s1) + 1
else: else:
s1 = txt.find("\n",s1) + 1 s1 = txt.find("\n",s1) + 1
s2 = txt.rfind("\n",s1) + 1 s2 = txt.rfind("\n",s1) + 1
eof -= len(txt) - s2 eof -= len(txt) - s2
elif s1 == -1 and s2 == -1: # found neither elif s1 == -1 and s2 == -1: # found neither
# could be end-of-file section # could be end-of-file section
# or entire read was one chunk # or entire read was one chunk
if txt.find("Loop time of",start) == start: # end of file, so exit if txt.find("Loop time of",start) == start: # end of file, so exit
eof -= len(txt) - start # reset eof to "Loop" eof -= len(txt) - start # reset eof to "Loop"
break break
last = 1 # entire read is a chunk last = 1 # entire read is a chunk
s1 = 0 s1 = 0
if self.style == 1: if self.style == 1:
s2 = txt.rfind("\n--",s1) + 1 s2 = txt.rfind("\n--",s1) + 1
else: else:
s2 = txt.rfind("\n",s1) + 1 s2 = txt.rfind("\n",s1) + 1
eof -= len(txt) - s2 eof -= len(txt) - s2
if s1 == s2: break if s1 == s2: break
chunk = txt[s1:s2-1] chunk = txt[s1:s2-1]
start = s2 start = s2
# split chunk into entries # split chunk into entries
# parse each entry for numeric fields, append to data # parse each entry for numeric fields, append to data
if self.style == 1: if self.style == 1:
sections = chunk.split("\n--") sections = chunk.split("\n--")
pat1 = re.compile("Step\s*(\S*)\s") pat1 = re.compile("Step\s*(\S*)\s")

54
src/lpp.py
View File

@ -18,7 +18,7 @@ import exceptions
import getopt import getopt
class lpp: class lpp:
#============================================================================= #=============================================================================
# creates a filelist, seperates it to sublists # creates a filelist, seperates it to sublists
# creates multiple processes # creates multiple processes
@ -27,7 +27,7 @@ class lpp:
# calls dump, vtk and manyGran for the given list of files # calls dump, vtk and manyGran for the given list of files
# returns 0 # returns 0
#============================================================================= #=============================================================================
def __init__(self, *list, **kwargs): def __init__(self, *list, **kwargs):
# do argument parsing, raise errors if non-integers were given # do argument parsing, raise errors if non-integers were given
# this can be changed if one wants less overhead but use more memory: # this can be changed if one wants less overhead but use more memory:
@ -36,7 +36,7 @@ class lpp:
self.chunksize = 8 self.chunksize = 8
self.overwrite = True self.overwrite = True
if "--chunksize" in kwargs: if "--chunksize" in kwargs:
try: try:
if int(kwargs["--chunksize"]) > 0: if int(kwargs["--chunksize"]) > 0:
self.chunksize = int(kwargs["--chunksize"]) self.chunksize = int(kwargs["--chunksize"])
@ -44,7 +44,7 @@ class lpp:
except ValueError: except ValueError:
raise ValueError, "Invalid or no argument given for chunksize" raise ValueError, "Invalid or no argument given for chunksize"
if "--cpunum" in kwargs: if "--cpunum" in kwargs:
try: try:
if int(kwargs["--cpunum"]) > 0 and int(kwargs["--cpunum"]) <= self.cpunum: if int(kwargs["--cpunum"]) > 0 and int(kwargs["--cpunum"]) <= self.cpunum:
self.cpunum = int(kwargs["--cpunum"]) self.cpunum = int(kwargs["--cpunum"])
@ -55,11 +55,11 @@ class lpp:
# do not overwrite existing files # do not overwrite existing files
if "--no-overwrite" in kwargs: if "--no-overwrite" in kwargs:
self.overwrite = False self.overwrite = False
# suppress output with 'False' # suppress output with 'False'
if "--debug" in kwargs: self.debugMode = True if "--debug" in kwargs: self.debugMode = True
else: self.debugMode = False else: self.debugMode = False
if "--quiet" in kwargs: if "--quiet" in kwargs:
self.output = False self.output = False
self.debugMode = False self.debugMode = False
@ -72,7 +72,7 @@ class lpp:
starttime = time.time() starttime = time.time()
if self.debugMode: print "number of process:", os.getpid() if self.debugMode: print "number of process:", os.getpid()
# check whether file-list is nonempty # check whether file-list is nonempty
self.flist = [] self.flist = []
# get file list for windows # get file list for windows
@ -89,15 +89,15 @@ class lpp:
raise StandardError, "no dump file specified" raise StandardError, "no dump file specified"
if listlen == 1 and self.overwrite == False: if listlen == 1 and self.overwrite == False:
raise StandardError, "Cannot process single dump files with --no-overwrite." raise StandardError, "Cannot process single dump files with --no-overwrite."
if self.output: if self.output:
print "Working with", self.cpunum, "processes..." print "Working with", self.cpunum, "processes..."
# seperate list in pieces+rest # seperate list in pieces+rest
self.slices = [] self.slices = []
residualPresent = int(bool(listlen-floor(listlen/self.chunksize)*self.chunksize)) residualPresent = int(bool(listlen-floor(listlen/self.chunksize)*self.chunksize))
for i in xrange(int(floor(listlen/self.chunksize))+residualPresent): for i in xrange(int(floor(listlen/self.chunksize))+residualPresent):
slice = self.flist[i*self.chunksize:(i+1)*self.chunksize] slice = self.flist[i*self.chunksize:(i+1)*self.chunksize]
self.slices.append(slice) self.slices.append(slice)
@ -111,31 +111,31 @@ class lpp:
"output":output,\ "output":output,\
"overwrite":self.overwrite} \ "overwrite":self.overwrite} \
for i in xrange(len(self.slices))] for i in xrange(len(self.slices))]
if self.debugMode: print "dumpInput:",dumpInput if self.debugMode: print "dumpInput:",dumpInput
numberOfRuns = len(dumpInput) numberOfRuns = len(dumpInput)
i = 0 i = 0
while i < len(dumpInput): while i < len(dumpInput):
if self.output: if self.output:
print "calculating chunks",i+1,"-",min(i+self.cpunum,numberOfRuns),"of",numberOfRuns print "calculating chunks",i+1,"-",min(i+self.cpunum,numberOfRuns),"of",numberOfRuns
if self.debugMode: print "input of this \"map\": ",dumpInput[i:i+self.cpunum] if self.debugMode: print "input of this \"map\": ",dumpInput[i:i+self.cpunum]
# create job_server # create job_server
job_server = multiprocessing.Pool(processes = self.cpunum) job_server = multiprocessing.Pool(processes = self.cpunum)
# map lppWorker on all inputs via job_server (parallelly) # map lppWorker on all inputs via job_server (parallelly)
job_server.map_async(lppWorker,dumpInput[i:i+self.cpunum]).get(9999999) job_server.map_async(lppWorker,dumpInput[i:i+self.cpunum]).get(9999999)
# close jobserver # close jobserver
job_server.close() job_server.close()
job_server.join() job_server.join()
i += self.cpunum i += self.cpunum
endtime = time.time() endtime = time.time()
if self.output: if self.output:
print "wrote", listlen,"granular snapshots in VTK format" print "wrote", listlen,"granular snapshots in VTK format"
print "time needed:",endtime-starttime,"sec" print "time needed:",endtime-starttime,"sec"
@ -144,7 +144,7 @@ def lppWorker(input):
debugMode = input["debugMode"] debugMode = input["debugMode"]
outfileName = input["output"] outfileName = input["output"]
overwrite = input["overwrite"] overwrite = input["overwrite"]
flistlen = len(flist) flistlen = len(flist)
# generate name of manyGran # generate name of manyGran
splitfname = flist[0].rsplit(".") splitfname = flist[0].rsplit(".")
@ -154,7 +154,7 @@ def lppWorker(input):
granName = outfileName + splitfname[len(splitfname)-1] granName = outfileName + splitfname[len(splitfname)-1]
else: else:
granName = outfileName granName = outfileName
# if no-overwrite: read timestamp in first line of file # if no-overwrite: read timestamp in first line of file
# if corresponding dump-file does not already exists: add it to 'shortFlist' # if corresponding dump-file does not already exists: add it to 'shortFlist'
# shortFlist ... list of files to finally be processed by dump, and vtk. # shortFlist ... list of files to finally be processed by dump, and vtk.
@ -174,13 +174,13 @@ def lppWorker(input):
ff.close() ff.close()
except: except:
continue continue
# generate filename from time like in vtk, # generate filename from time like in vtk,
# check if file exists; if yes: do not add to list # check if file exists; if yes: do not add to list
filename,file_bb,file_walls = vtk.generateFilename(granName,[time],0) filename,file_bb,file_walls = vtk.generateFilename(granName,[time],0)
if not os.path.isfile(filename): if not os.path.isfile(filename):
shortFlist.append(f) shortFlist.append(f)
# call dump, vtk, manyGran on shortFlist # call dump, vtk, manyGran on shortFlist
try: try:
d = dump({"filelist":shortFlist, "debugMode":debugMode}) d = dump({"filelist":shortFlist, "debugMode":debugMode})
@ -189,7 +189,7 @@ def lppWorker(input):
v.manyGran(granName,fileNos=d.fileNums,output=debugMode) v.manyGran(granName,fileNos=d.fileNums,output=debugMode)
except KeyboardInterrupt: except KeyboardInterrupt:
raise raise
return 0 return 0
def printHelp(): def printHelp():
@ -223,10 +223,10 @@ if __name__ == "__main__":
# except: # except:
# if sys.exc_type == exceptions.SystemExit: # if sys.exc_type == exceptions.SystemExit:
# pass # pass
# else: # else:
# print sys.exc_info() # print sys.exc_info()
#=========================================================================== #===========================================================================
else: else:
printHelp() printHelp()

60
src/matlab.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# matlab tool # matlab tool
@ -11,12 +11,12 @@
oneline = "Create plots via MatLab numerical analysis program" oneline = "Create plots via MatLab numerical analysis program"
docstr = """ docstr = """
m = matlab() start up MatLab m = matlab() start up MatLab
m.stop() shut down MatLab process m.stop() shut down MatLab process
m.plot(a) plot vector A against linear index m.plot(a) plot vector A against linear index
m.plot(a,b) plot B against A m.plot(a,b) plot B against A
m.plot(a,b,c,d,...) plot B against A, D against C, etc m.plot(a,b,c,d,...) plot B against A, D against C, etc
m.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc m.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc
each plot argument can be a tuple, list, or Numeric/NumPy vector each plot argument can be a tuple, list, or Numeric/NumPy vector
@ -29,10 +29,10 @@ m.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc
m("c = a + b") execute string in MatLab m("c = a + b") execute string in MatLab
m.enter() enter MatLab shell m.enter() enter MatLab shell
matlab> c = a + b type commands directly to MatLab matlab> c = a + b type commands directly to MatLab
matlab> exit, quit exit MatLab shell matlab> exit, quit exit MatLab shell
m.export("data",range(100),a,...) create file with columns of numbers m.export("data",range(100),a,...) create file with columns of numbers
all vectors must be of equal length all vectors must be of equal length
@ -40,12 +40,12 @@ m.export("data",range(100),a,...) create file with columns of numbers
cols = importdata('data') cols = importdata('data')
plot(cols(:,1),cols(:,2)) plot(cols(:,1),cols(:,2))
m.select(N) figure N becomes the current plot m.select(N) figure N becomes the current plot
subsequent commands apply to this plot subsequent commands apply to this plot
m.hide(N) delete window for figure N m.hide(N) delete window for figure N
m.save("file") save current plot as file.eps m.save("file") save current plot as file.eps
Set attributes for current plot: Set attributes for current plot:
@ -101,7 +101,7 @@ except: PIZZA_MATLAB = "matlab -nosplash -nodesktop -nojvm"
# Class definition # Class definition
class matlab: class matlab:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self): def __init__(self):
@ -109,7 +109,7 @@ class matlab:
self.file = "tmp.matlab" self.file = "tmp.matlab"
self.figures = [] self.figures = []
self.select(1) self.select(1)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def stop(self): def stop(self):
@ -121,7 +121,7 @@ class matlab:
def __call__(self,command): def __call__(self,command):
self.MATLAB.write(command + '\n') self.MATLAB.write(command + '\n')
self.MATLAB.flush() self.MATLAB.flush()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def enter(self): def enter(self):
@ -146,11 +146,11 @@ class matlab:
self.export(file,vectors[i],vectors[i+1]) self.export(file,vectors[i],vectors[i+1])
self.figures[self.current-1].ncurves = len(vectors)/2 self.figures[self.current-1].ncurves = len(vectors)/2
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# create multiple plots from growing vectors, save to numbered files # create multiple plots from growing vectors, save to numbered files
# don't plot empty vector, create a [0] instead # don't plot empty vector, create a [0] instead
def mplot(self,start,stop,skip,file,*vectors): def mplot(self,start,stop,skip,file,*vectors):
n = 0 n = 0
for i in range(start,stop,skip): for i in range(start,stop,skip):
@ -212,7 +212,7 @@ class matlab:
self.__call__(cmd) self.__call__(cmd)
self.__call__("!touch tmp.done") self.__call__("!touch tmp.done")
while not os.path.exists("tmp.done"): continue while not os.path.exists("tmp.done"): continue
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# restore default attributes by creating a new fig object # restore default attributes by creating a new fig object
@ -221,7 +221,7 @@ class matlab:
fig.ncurves = self.figures[self.current-1].ncurves fig.ncurves = self.figures[self.current-1].ncurves
self.figures[self.current-1] = fig self.figures[self.current-1] = fig
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def aspect(self,value): def aspect(self,value):
@ -245,12 +245,12 @@ class matlab:
else: else:
self.figures[self.current-1].ylimit = (values[0],values[1]) self.figures[self.current-1].ylimit = (values[0],values[1])
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def label(self,x,y,text): def label(self,x,y,text):
self.figures[self.current-1].labels.append((x,y,text)) self.figures[self.current-1].labels.append((x,y,text))
self.figures[self.current-1].nlabels += 1 self.figures[self.current-1].nlabels += 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -259,7 +259,7 @@ class matlab:
self.figures[self.current-1].nlabel = 0 self.figures[self.current-1].nlabel = 0
self.figures[self.current-1].labels = [] self.figures[self.current-1].labels = []
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def title(self,*strings): def title(self,*strings):
@ -276,13 +276,13 @@ class matlab:
def xtitle(self,label): def xtitle(self,label):
self.figures[self.current-1].xtitle = label self.figures[self.current-1].xtitle = label
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ytitle(self,label): def ytitle(self,label):
self.figures[self.current-1].ytitle = label self.figures[self.current-1].ytitle = label
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def xlog(self): def xlog(self):
@ -291,7 +291,7 @@ class matlab:
else: else:
self.figures[self.current-1].xlog = 1 self.figures[self.current-1].xlog = 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ylog(self): def ylog(self):
@ -300,7 +300,7 @@ class matlab:
else: else:
self.figures[self.current-1].ylog = 1 self.figures[self.current-1].ylog = 1
self.draw() self.draw()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def curve(self,num,*settings): def curve(self,num,*settings):
@ -348,16 +348,16 @@ class matlab:
self.__call__("ylabel('%s','FontSize',16)" % fig.ytitle) self.__call__("ylabel('%s','FontSize',16)" % fig.ytitle)
if fig.xlimit == 0 or fig.ylimit == 0: self.__call__("axis auto") if fig.xlimit == 0 or fig.ylimit == 0: self.__call__("axis auto")
if fig.xlimit: if fig.xlimit:
self.__call__("xlim([%g,%g])" % (fig.xlimit[0],fig.xlimit[1])) self.__call__("xlim([%g,%g])" % (fig.xlimit[0],fig.xlimit[1]))
if fig.ylimit: if fig.ylimit:
self.__call__("ylim([%g,%g])" % (fig.ylimit[0],fig.ylimit[1])) self.__call__("ylim([%g,%g])" % (fig.ylimit[0],fig.ylimit[1]))
for i in range(fig.nlabels): for i in range(fig.nlabels):
x = fig.labels[i][0] x = fig.labels[i][0]
y = fig.labels[i][1] y = fig.labels[i][1]
text = fig.labels[i][2] # kludge to set label font size text = fig.labels[i][2] # kludge to set label font size
self.__call__("text(%g,%g,'%s','FontSize',16)" % (x,y,text)) self.__call__("text(%g,%g,'%s','FontSize',16)" % (x,y,text))
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# class to store settings for a single plot # class to store settings for a single plot

82
src/mdump.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# mdump tool # mdump tool
@ -12,13 +12,13 @@ oneline = "Read, write, manipulate mesh dump files"
docstr = """ docstr = """
m = mdump("mesh.one") read in one or more mesh dump files m = mdump("mesh.one") read in one or more mesh dump files
m = mdump("mesh.1 mesh.2.gz") can be gzipped m = mdump("mesh.1 mesh.2.gz") can be gzipped
m = mdump("mesh.*") wildcard expands to multiple files m = mdump("mesh.*") wildcard expands to multiple files
m = mdump("mesh.*",0) two args = store filenames, but don't read m = mdump("mesh.*",0) two args = store filenames, but don't read
incomplete and duplicate snapshots are deleted incomplete and duplicate snapshots are deleted
time = m.next() read next snapshot from dump files time = m.next() read next snapshot from dump files
used with 2-argument constructor to allow reading snapshots one-at-a-time used with 2-argument constructor to allow reading snapshots one-at-a-time
snapshot will be skipped only if another snapshot has same time stamp snapshot will be skipped only if another snapshot has same time stamp
@ -28,20 +28,20 @@ time = m.next() read next snapshot from dump files
m.map(2,"temperature") assign names to element value columns (1-N) m.map(2,"temperature") assign names to element value columns (1-N)
m.tselect.all() select all timesteps m.tselect.all() select all timesteps
m.tselect.one(N) select only timestep N m.tselect.one(N) select only timestep N
m.tselect.none() deselect all timesteps m.tselect.none() deselect all timesteps
m.tselect.skip(M) select every Mth step m.tselect.skip(M) select every Mth step
m.tselect.test("$t >= 100 and $t < 10000") select matching timesteps m.tselect.test("$t >= 100 and $t < 10000") select matching timesteps
m.delete() delete non-selected timesteps m.delete() delete non-selected timesteps
selecting a timestep also selects all elements in the timestep selecting a timestep also selects all elements in the timestep
skip() and test() only select from currently selected timesteps skip() and test() only select from currently selected timesteps
test() uses a Python Boolean expression with $t for timestep value test() uses a Python Boolean expression with $t for timestep value
Python comparison syntax: == != < > <= >= and or Python comparison syntax: == != < > <= >= and or
m.eselect.all() select all elems in all steps m.eselect.all() select all elems in all steps
m.eselect.all(N) select all elems in one step m.eselect.all(N) select all elems in one step
m.eselect.test("$id > 100 and $type == 2") select match elems in all steps m.eselect.test("$id > 100 and $type == 2") select match elems in all steps
m.eselect.test("$id > 100 and $type == 2",N) select matching elems in one step m.eselect.test("$id > 100 and $type == 2",N) select matching elems in one step
@ -52,7 +52,7 @@ m.eselect.test("$id > 100 and $type == 2",N) select matching elems in one step
Python comparison syntax: == != < > <= >= and or Python comparison syntax: == != < > <= >= and or
$name must end with a space $name must end with a space
t = m.time() return vector of selected timestep values t = m.time() return vector of selected timestep values
fx,fy,... = m.vecs(1000,"fx","fy",...) return vector(s) for timestep N fx,fy,... = m.vecs(1000,"fx","fy",...) return vector(s) for timestep N
vecs() returns vectors with one value for each selected elem in the timestep vecs() returns vectors with one value for each selected elem in the timestep
@ -161,7 +161,7 @@ class mdump:
for word in words: self.flist += glob.glob(word) for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1: if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no dump file specified" raise StandardError,"no dump file specified"
if len(list) == 1: if len(list) == 1:
self.increment = 0 self.increment = 0
self.read_all() self.read_all()
@ -228,7 +228,7 @@ class mdump:
# reference definitions of nodes and elements in previous timesteps # reference definitions of nodes and elements in previous timesteps
self.reference() self.reference()
self.nsnaps = len(self.snaps) self.nsnaps = len(self.snaps)
print "read %d snapshots" % self.nsnaps print "read %d snapshots" % self.nsnaps
@ -253,15 +253,15 @@ class mdump:
snap = self.read_snapshot(f) snap = self.read_snapshot(f)
if not snap: if not snap:
self.nextfile += 1 self.nextfile += 1
if self.nextfile == len(self.flist): return -1 if self.nextfile == len(self.flist): return -1
f.close() f.close()
self.eof = 0 self.eof = 0
continue continue
self.eof = f.tell() self.eof = f.tell()
f.close() f.close()
try: try:
self.findtime(snap.time) self.findtime(snap.time)
continue continue
except: break except: break
# select the new snapshot with all its elements # select the new snapshot with all its elements
@ -308,7 +308,7 @@ class mdump:
snap.ylo,snap.yhi = float(words[0]),float(words[1]) snap.ylo,snap.yhi = float(words[0]),float(words[1])
words = f.readline().split() words = f.readline().split()
snap.zlo,snap.zhi = float(words[0]),float(words[1]) snap.zlo,snap.zhi = float(words[0]),float(words[1])
item = f.readline() item = f.readline()
if n: if n:
words = f.readline().split() words = f.readline().split()
@ -340,7 +340,7 @@ class mdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# map atom column names # map atom column names
def map(self,*pairs): def map(self,*pairs):
if len(pairs) % 2 != 0: if len(pairs) % 2 != 0:
raise StandardError, "mdump map() requires pairs of mappings" raise StandardError, "mdump map() requires pairs of mappings"
@ -407,7 +407,7 @@ class mdump:
snap = self.snaps[self.findtime(n)] snap = self.snaps[self.findtime(n)]
if not snap.evalues: if not snap.evalues:
raise StandardError, "snapshot has no element values" raise StandardError, "snapshot has no element values"
if len(list) == 0: if len(list) == 0:
raise StandardError, "no columns specified" raise StandardError, "no columns specified"
columns = [] columns = []
@ -441,7 +441,7 @@ class mdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# delete successive snapshots with duplicate time stamp # delete successive snapshots with duplicate time stamp
# if have same timestamp, combine them if internal flags are different # if have same timestamp, combine them if internal flags are different
def cull(self): def cull(self):
i = 1 i = 1
while i < len(self.snaps): while i < len(self.snaps):
@ -480,7 +480,7 @@ class mdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# insure every snapshot has node and element connectivity info # insure every snapshot has node and element connectivity info
# if not, point it at most recent shapshot that does # if not, point it at most recent shapshot that does
def reference(self): def reference(self):
for i in xrange(len(self.snaps)): for i in xrange(len(self.snaps)):
if not self.snaps[i].nflag: if not self.snaps[i].nflag:
@ -520,11 +520,11 @@ class mdump:
self.iterate = i self.iterate = i
return i,self.snaps[i].time,1 return i,self.snaps[i].time,1
return 0,0,-1 return 0,0,-1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of triangles to viz for snapshot isnap # return list of triangles to viz for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
def viz(self,index,flag=0): def viz(self,index,flag=0):
if not flag: isnap = index if not flag: isnap = index
else: else:
@ -536,7 +536,7 @@ class mdump:
i += 1 i += 1
isnap = i - 1 isnap = i - 1
snap = self.snaps[isnap] snap = self.snaps[isnap]
time = snap.time time = snap.time
box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi] box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi]
if self.etype == "": type = -1 if self.etype == "": type = -1
@ -547,7 +547,7 @@ class mdump:
# create triangle list from all elements # create triangle list from all elements
# for type, either use element type (-1) or user-defined column in evalues # for type, either use element type (-1) or user-defined column in evalues
tris = [] tris = []
nodes = snap.nodes nodes = snap.nodes
for i in xrange(snap.nelements): for i in xrange(snap.nelements):
@ -557,7 +557,7 @@ class mdump:
else: evalues = [] else: evalues = []
# single tri, normal = up # single tri, normal = up
if snap.eflag == 1: if snap.eflag == 1:
v1 = nodes[int(element[2])-1][2:5].tolist() v1 = nodes[int(element[2])-1][2:5].tolist()
v2 = nodes[int(element[3])-1][2:5].tolist() v2 = nodes[int(element[3])-1][2:5].tolist()
@ -568,7 +568,7 @@ class mdump:
else: tris.append([element[0],evalue[type]] + list + n) else: tris.append([element[0],evalue[type]] + list + n)
# single tet, convert to 4 tris, normals = out # single tet, convert to 4 tris, normals = out
elif snap.eflag == 2: elif snap.eflag == 2:
v1 = nodes[int(element[2])-1][2:5].tolist() v1 = nodes[int(element[2])-1][2:5].tolist()
v2 = nodes[int(element[3])-1][2:5].tolist() v2 = nodes[int(element[3])-1][2:5].tolist()
@ -592,7 +592,7 @@ class mdump:
else: tris.append([element[0],evalue[type]] + list + n) else: tris.append([element[0],evalue[type]] + list + n)
# single square, convert to 2 tris, normals = up # single square, convert to 2 tris, normals = up
elif snap.eflag == 3: elif snap.eflag == 3:
v1 = nodes[int(element[2])-1][2:5].tolist() v1 = nodes[int(element[2])-1][2:5].tolist()
v2 = nodes[int(element[3])-1][2:5].tolist() v2 = nodes[int(element[3])-1][2:5].tolist()
@ -608,7 +608,7 @@ class mdump:
else: tris.append([element[0],evalue[type]] + list + n) else: tris.append([element[0],evalue[type]] + list + n)
# single cube, convert to 12 tris, normals = out # single cube, convert to 12 tris, normals = out
elif snap.eflag == 4: elif snap.eflag == 4:
v1 = nodes[int(element[2])-1][2:5].tolist() v1 = nodes[int(element[2])-1][2:5].tolist()
v2 = nodes[int(element[3])-1][2:5].tolist() v2 = nodes[int(element[3])-1][2:5].tolist()
@ -666,7 +666,7 @@ class mdump:
n = normal(list[0:3],list[3:6],list[6:9]) n = normal(list[0:3],list[3:6],list[6:9])
if type == -1: tris.append([element[0],element[1]] + list + n) if type == -1: tris.append([element[0],element[1]] + list + n)
else: tris.append([element[0],evalue[type]] + list + n) else: tris.append([element[0],evalue[type]] + list + n)
lines = [] lines = []
return time,box,atoms,bonds,tris,lines return time,box,atoms,bonds,tris,lines
@ -674,7 +674,7 @@ class mdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return lists of node/element info for snapshot isnap # return lists of node/element info for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
def mviz(self,index,flag=0): def mviz(self,index,flag=0):
if not flag: isnap = index if not flag: isnap = index
else: else:
@ -686,14 +686,14 @@ class mdump:
i += 1 i += 1
isnap = i - 1 isnap = i - 1
snap = self.snaps[isnap] snap = self.snaps[isnap]
time = snap.time time = snap.time
box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi] box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi]
nvalues = [] nvalues = []
if snap.nvalueflag: nvalues = snap.nvalues if snap.nvalueflag: nvalues = snap.nvalues
evalues = [] evalues = []
if snap.nvalueflag: evalues = snap.evalues if snap.nvalueflag: evalues = snap.evalues
return time,box,snap.nodes,snap.elements,nvalues,evalues return time,box,snap.nodes,snap.elements,nvalues,evalues
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -718,7 +718,7 @@ class mdump:
if zlo == None or snap.zlo < zlo: zlo = snap.zlo if zlo == None or snap.zlo < zlo: zlo = snap.zlo
if zhi == None or snap.zhi > zhi: zhi = snap.zhi if zhi == None or snap.zhi > zhi: zhi = snap.zhi
return [xlo,ylo,zlo,xhi,yhi,zhi] return [xlo,ylo,zlo,xhi,yhi,zhi]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def compare_atom(self,a,b): def compare_atom(self,a,b):
@ -727,7 +727,7 @@ class mdump:
elif a[0] > b[0]: elif a[0] > b[0]:
return 1 return 1
else: else:
return 0 return 0
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# one snapshot # one snapshot
@ -742,7 +742,7 @@ class tselect:
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def all(self): def all(self):
@ -789,7 +789,7 @@ class tselect:
data.nselect -= 1 data.nselect -= 1
data.eselect.all() data.eselect.all()
print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps) print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def test(self,teststr): def test(self,teststr):
@ -835,7 +835,7 @@ class eselect:
data = self.data data = self.data
# replace all $var with snap.atoms references and compile test string # replace all $var with snap.atoms references and compile test string
pattern = "\$\w*" pattern = "\$\w*"
list = re.findall(pattern,teststr) list = re.findall(pattern,teststr)
for item in list: for item in list:

68
src/pair.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# pair tool # pair tool
@ -15,15 +15,15 @@ p = pair("lj/charmm/coul/charmm") create pair object for specific pair style
available styles: lj/cut, lj/cut/coul/cut, lj/charmm/coul/charmm available styles: lj/cut, lj/cut/coul/cut, lj/charmm/coul/charmm
p.coeff(d) extract pairwise coeffs from data object p.coeff(d) extract pairwise coeffs from data object
p.init(cut1,cut2,...) setup based on coeffs and cutoffs p.init(cut1,cut2,...) setup based on coeffs and cutoffs
init args are specific to pair style: init args are specific to pair style:
lj/cut = cutlj lj/cut = cutlj
lj/cut/coul/cut = cutlj,cut_coul (cut_coul optional) lj/cut/coul/cut = cutlj,cut_coul (cut_coul optional)
lj/charmm/coul/charmm = cutlj_inner,cutlj,cutcoul_inner,cut_coul lj/charmm/coul/charmm = cutlj_inner,cutlj,cutcoul_inner,cut_coul
(last 2 optional) (last 2 optional)
e_vdwl,e_coul = p.single(rsq,itype,jtype,q1,q2,...) compute LJ/Coul energy e_vdwl,e_coul = p.single(rsq,itype,jtype,q1,q2,...) compute LJ/Coul energy
pairwise energy between 2 atoms at distance rsq with their attributes pairwise energy between 2 atoms at distance rsq with their attributes
@ -96,9 +96,9 @@ class pair:
epsilon = data.get("Pair Coeffs",2) epsilon = data.get("Pair Coeffs",2)
sigma = data.get("Pair Coeffs",3) sigma = data.get("Pair Coeffs",3)
ntypes = len(epsilon) ntypes = len(epsilon)
self.lj3 = [] self.lj3 = []
self.lj4 = [] self.lj4 = []
for i in xrange(ntypes): for i in xrange(ntypes):
self.lj3.append(ntypes * [0]) self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0]) self.lj4.append(ntypes * [0])
@ -107,7 +107,7 @@ class pair:
sigma_ij = sqrt(sigma[i]*sigma[j]) sigma_ij = sqrt(sigma[i]*sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0); self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);
self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0); self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0);
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = cutlj # args = cutlj
@ -117,20 +117,20 @@ class pair:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = rsq,itype,jtype # args = rsq,itype,jtype
def single_lj_cut(self,list): def single_lj_cut(self,list):
rsq = list[0] rsq = list[0]
itype = list[1] itype = list[1]
jtype = list[2] jtype = list[2]
r2inv = 1.0/rsq r2inv = 1.0/rsq
if rsq < self.cut_ljsq: if rsq < self.cut_ljsq:
r6inv = r2inv*r2inv*r2inv r6inv = r2inv*r2inv*r2inv
eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype]) eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype])
else: eng_vdwl = 0.0 else: eng_vdwl = 0.0
return eng_vdwl return eng_vdwl
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -140,9 +140,9 @@ class pair:
epsilon = data.get("Pair Coeffs",2) epsilon = data.get("Pair Coeffs",2)
sigma = data.get("Pair Coeffs",3) sigma = data.get("Pair Coeffs",3)
ntypes = len(epsilon) ntypes = len(epsilon)
self.lj3 = [] self.lj3 = []
self.lj4 = [] self.lj4 = []
for i in xrange(ntypes): for i in xrange(ntypes):
self.lj3.append(ntypes * [0]) self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0]) self.lj4.append(ntypes * [0])
@ -151,41 +151,41 @@ class pair:
sigma_ij = sqrt(sigma[i]*sigma[j]) sigma_ij = sqrt(sigma[i]*sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0); self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);
self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0); self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0);
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = cutlj, cut_coul (cut_coul optional) # args = cutlj, cut_coul (cut_coul optional)
def init_lj_cut_coul_cut(self,list): def init_lj_cut_coul_cut(self,list):
self.qqr2e = 332.0636 # convert energy to kcal/mol self.qqr2e = 332.0636 # convert energy to kcal/mol
cut_lj = list[0] cut_lj = list[0]
self.cut_ljsq = cut_lj*cut_lj self.cut_ljsq = cut_lj*cut_lj
if len(list) == 1: cut_coul = cut_lj if len(list) == 1: cut_coul = cut_lj
else: cut_coul = list[1] else: cut_coul = list[1]
self.cut_coulsq = cut_coul*cut_coul self.cut_coulsq = cut_coul*cut_coul
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = rsq,itype,jtype,q1,q2 # args = rsq,itype,jtype,q1,q2
def single_lj_cut_coul_cut(self,list): def single_lj_cut_coul_cut(self,list):
rsq = list[0] rsq = list[0]
itype = list[1] itype = list[1]
jtype = list[2] jtype = list[2]
q1 = list[3] q1 = list[3]
q2 = list[4] q2 = list[4]
r2inv = 1.0/rsq r2inv = 1.0/rsq
if rsq < self.cut_coulsq: eng_coul = self.qqr2e * q1*q2*sqrt(r2inv) if rsq < self.cut_coulsq: eng_coul = self.qqr2e * q1*q2*sqrt(r2inv)
else: eng_coul = 0.0 else: eng_coul = 0.0
if rsq < self.cut_ljsq: if rsq < self.cut_ljsq:
r6inv = r2inv*r2inv*r2inv r6inv = r2inv*r2inv*r2inv
eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype]) eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype])
else: eng_vdwl = 0.0 else: eng_vdwl = 0.0
return eng_coul,eng_vdwl return eng_coul,eng_vdwl
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# lj/charmm/coul/charmm methods # lj/charmm/coul/charmm methods
@ -194,9 +194,9 @@ class pair:
epsilon = data.get("Pair Coeffs",2) epsilon = data.get("Pair Coeffs",2)
sigma = data.get("Pair Coeffs",3) sigma = data.get("Pair Coeffs",3)
ntypes = len(epsilon) ntypes = len(epsilon)
self.lj3 = [] self.lj3 = []
self.lj4 = [] self.lj4 = []
for i in xrange(ntypes): for i in xrange(ntypes):
self.lj3.append(ntypes * [0]) self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0]) self.lj4.append(ntypes * [0])
@ -205,18 +205,18 @@ class pair:
sigma_ij = 0.5 * (sigma[i] + sigma[j]) sigma_ij = 0.5 * (sigma[i] + sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0); self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);
self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0); self.lj4[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,6.0);
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = cutlj_inner,cutlj,cutcoul_inner,cut_coul (last 2 optional) # args = cutlj_inner,cutlj,cutcoul_inner,cut_coul (last 2 optional)
def init_lj_charmm_coul_charmm(self,list): def init_lj_charmm_coul_charmm(self,list):
self.qqr2e = 332.0636 # convert energy to kcal/mol self.qqr2e = 332.0636 # convert energy to kcal/mol
cut_lj_inner = list[0] cut_lj_inner = list[0]
cut_lj = list[1] cut_lj = list[1]
self.cut_lj_innersq = cut_lj_inner*cut_lj_inner self.cut_lj_innersq = cut_lj_inner*cut_lj_inner
self.cut_ljsq = cut_lj*cut_lj self.cut_ljsq = cut_lj*cut_lj
if len(list) == 2: if len(list) == 2:
cut_coul_inner = cut_lj_inner cut_coul_inner = cut_lj_inner
cut_coul = cut_lj cut_coul = cut_lj
@ -235,16 +235,16 @@ class pair:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# args = rsq,itype,jtype,q1,q2 # args = rsq,itype,jtype,q1,q2
def single_lj_charmm_coul_charmm(self,list): def single_lj_charmm_coul_charmm(self,list):
rsq = list[0] rsq = list[0]
itype = list[1] itype = list[1]
jtype = list[2] jtype = list[2]
q1 = list[3] q1 = list[3]
q2 = list[4] q2 = list[4]
r2inv = 1.0/rsq r2inv = 1.0/rsq
if rsq < self.cut_coulsq: if rsq < self.cut_coulsq:
eng_coul = self.qqr2e * q1*q2*sqrt(r2inv) eng_coul = self.qqr2e * q1*q2*sqrt(r2inv)
if rsq > self.cut_coul_innersq: if rsq > self.cut_coul_innersq:
@ -253,7 +253,7 @@ class pair:
self.denom_coul self.denom_coul
eng_coul *= switch1 eng_coul *= switch1
else: eng_coul = 0.0 else: eng_coul = 0.0
if rsq < self.cut_ljsq: if rsq < self.cut_ljsq:
r6inv = r2inv*r2inv*r2inv r6inv = r2inv*r2inv*r2inv
eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype]) eng_vdwl = r6inv*(self.lj3[itype][jtype]*r6inv-self.lj4[itype][jtype])
@ -263,5 +263,5 @@ class pair:
self.denom_lj self.denom_lj
eng_vdwl *= switch1 eng_vdwl *= switch1
else: eng_vdwl = 0.0 else: eng_vdwl = 0.0
return eng_coul,eng_vdwl return eng_coul,eng_vdwl

116
src/patch.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# patch tool # patch tool
@ -13,10 +13,10 @@ oneline = "Create patchy Lennard-Jones particles for LAMMPS input"
docstr = """ docstr = """
p = patch(vfrac) setup box with a specified volume fraction p = patch(vfrac) setup box with a specified volume fraction
p = patch(vfrac,1,1,2) x,y,z = aspect ratio of box (def = 1,1,1) p = patch(vfrac,1,1,2) x,y,z = aspect ratio of box (def = 1,1,1)
p.seed = 48379 set random # seed (def = 12345) p.seed = 48379 set random # seed (def = 12345)
p.randomized = 0 1 = choose next particle randomly, 0 = as generated p.randomized = 0 1 = choose next particle randomly, 0 = as generated
p.dim = 2 set dimension of created box (def = 3) p.dim = 2 set dimension of created box (def = 3)
p.blen = 0.97 set length of tether bonds (def = 0.97) p.blen = 0.97 set length of tether bonds (def = 0.97)
p.dmin = 1.02 set min r from i-1 to i+1 tether site (def = 1.02) p.dmin = 1.02 set min r from i-1 to i+1 tether site (def = 1.02)
p.lattice = [Nx,Ny,Nz] generate Nx by Ny by Nz lattice of particles p.lattice = [Nx,Ny,Nz] generate Nx by Ny by Nz lattice of particles
@ -25,7 +25,7 @@ p.lattice = [Nx,Ny,Nz] generate Nx by Ny by Nz lattice of particles
lattice = [0,0,0] = generate N particles randomly, default lattice = [0,0,0] = generate N particles randomly, default
p.build(100,"hex2",1,2,3) create 100 "hex2" particles with types 1,2,3 p.build(100,"hex2",1,2,3) create 100 "hex2" particles with types 1,2,3
can be invoked multiple times can be invoked multiple times
keywords: keywords:
c60hex2: diam,1,2,3 = C-60 with 2 hex patches and ctr part, types 1,2,3 c60hex2: diam,1,2,3 = C-60 with 2 hex patches and ctr part, types 1,2,3
@ -46,7 +46,7 @@ p.build(100,"hex2",1,2,3) create 100 "hex2" particles with types 1,2,3
from Alo to Ahi and Blo to Bhi, line type m from Alo to Ahi and Blo to Bhi, line type m
linetri: Alo,Ahi,Blo,Bhi,m = 3-line 2d triangle with random base linetri: Alo,Ahi,Blo,Bhi,m = 3-line 2d triangle with random base
from Alo to Ahi and height Blo to Bhi, type m from Alo to Ahi and height Blo to Bhi, type m
p.write("data.patch") write out system to LAMMPS data file p.write("data.patch") write out system to LAMMPS data file
""" """
@ -69,7 +69,7 @@ from data import data
# Class definition # Class definition
class patch: class patch:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self,vfrac,*list): def __init__(self,vfrac,*list):
@ -179,7 +179,7 @@ class patch:
#xp[0] = 1; xp[1] = 0; xp[2] = 0 #xp[0] = 1; xp[1] = 0; xp[2] = 0
#yp[0] = 0; yp[1] = 1; yp[2] = 0 #yp[0] = 0; yp[1] = 1; yp[2] = 0
#zp[0] = 0; zp[1] = 0; zp[2] = 1 #zp[0] = 0; zp[1] = 0; zp[2] = 1
# random origin or lattice site for new particle # random origin or lattice site for new particle
if latflag == 0: if latflag == 0:
@ -195,15 +195,15 @@ class patch:
zorig = self.zlo + iz*self.zprd/self.lattice[2] zorig = self.zlo + iz*self.zprd/self.lattice[2]
#xorig = 0; yorig = 0; zorig = 0 #xorig = 0; yorig = 0; zorig = 0
# unpack bonds in molecule before atoms so idatom = all previous atoms # unpack bonds in molecule before atoms so idatom = all previous atoms
for bond in molecule[1]: for bond in molecule[1]:
idbond += 1 idbond += 1
bonds.append([idbond,bond[0],bond[1]+idatom+1,bond[2]+idatom+1]) bonds.append([idbond,bond[0],bond[1]+idatom+1,bond[2]+idatom+1])
# unpack triples in molecule as displacements from associated atom # unpack triples in molecule as displacements from associated atom
for triple in molecule[2]: triples.append(triple) for triple in molecule[2]: triples.append(triple)
# unpack atoms in molecule # unpack atoms in molecule
@ -223,7 +223,7 @@ class patch:
ix = iy = iz = 0 ix = iy = iz = 0
x,y,z,ix,iy,iz = self.pbc(x,y,z,ix,iy,iz) x,y,z,ix,iy,iz = self.pbc(x,y,z,ix,iy,iz)
atoms.append([idatom,idmol,atom[0],x,y,z,ix,iy,iz]) atoms.append([idatom,idmol,atom[0],x,y,z,ix,iy,iz])
elif self.style == "tri": elif self.style == "tri":
for i,atom in enumerate(molecule[0]): for i,atom in enumerate(molecule[0]):
idatom += 1 idatom += 1
@ -239,7 +239,7 @@ class patch:
if not triples: triflag = 0 if not triples: triflag = 0
else: triflag = 1 else: triflag = 1
atoms.append([idatom,idmol,atom[0],triflag,mass,x,y,z,ix,iy,iz]) atoms.append([idatom,idmol,atom[0],triflag,mass,x,y,z,ix,iy,iz])
if triflag: if triflag:
triple = triples[i] triple = triples[i]
xtri = triple[0] xtri = triple[0]
@ -272,7 +272,7 @@ class patch:
list = [atom[2] for atom in atoms] list = [atom[2] for atom in atoms]
atypes = max(list) atypes = max(list)
d = data() d = data()
d.title = "LAMMPS data file for Nanoparticles" d.title = "LAMMPS data file for Nanoparticles"
d.headers["atoms"] = len(atoms) d.headers["atoms"] = len(atoms)
@ -345,7 +345,7 @@ class patch:
if self.lattice[0]*self.lattice[1] != len(self.molecules): if self.lattice[0]*self.lattice[1] != len(self.molecules):
raise StandardError,"lattice inconsistent with # of molecules" raise StandardError,"lattice inconsistent with # of molecules"
else: latflag = 0 else: latflag = 0
idatom = idbond = idmol = 0 idatom = idbond = idmol = 0
atoms = [] atoms = []
bonds = [] bonds = []
@ -357,10 +357,10 @@ class patch:
if self.randomized: i = int(self.random()*len(self.molecules)) if self.randomized: i = int(self.random()*len(self.molecules))
else: i = 0 else: i = 0
molecule = self.molecules.pop(i) molecule = self.molecules.pop(i)
idmol += 1 idmol += 1
segments = [] segments = []
# xp[2],yp[2] = randomly oriented, normalized basis vectors # xp[2],yp[2] = randomly oriented, normalized basis vectors
# xp is in random direction # xp is in random direction
# yp is (0,0,1) crossed into xp # yp is (0,0,1) crossed into xp
@ -387,15 +387,15 @@ class patch:
xorig = self.xlo + ix*self.xprd/self.lattice[0] xorig = self.xlo + ix*self.xprd/self.lattice[0]
yorig = self.ylo + iy*self.yprd/self.lattice[1] yorig = self.ylo + iy*self.yprd/self.lattice[1]
zorig = 0.0 zorig = 0.0
# unpack bonds in molecule before atoms so idatom = all previous atoms # unpack bonds in molecule before atoms so idatom = all previous atoms
for bond in molecule[1]: for bond in molecule[1]:
idbond += 1 idbond += 1
bonds.append([idbond,bond[0],bond[1]+idatom+1,bond[2]+idatom+1]) bonds.append([idbond,bond[0],bond[1]+idatom+1,bond[2]+idatom+1])
# unpack segments in molecule as displacements from associated atom # unpack segments in molecule as displacements from associated atom
for segment in molecule[3]: segments.append(segment) for segment in molecule[3]: segments.append(segment)
# unpack atoms in molecule # unpack atoms in molecule
@ -445,7 +445,7 @@ class patch:
segment[2],segment[3],tmp = \ segment[2],segment[3],tmp = \
self.pbc_near(segment[2],segment[3],0,x,y,z) self.pbc_near(segment[2],segment[3],0,x,y,z)
lines.append([idatom] + segment) lines.append([idatom] + segment)
# create the data file # create the data file
list = [atom[2] for atom in atoms] list = [atom[2] for atom in atoms]
@ -464,7 +464,7 @@ class patch:
d.headers["zlo zhi"] = (self.zlo,self.zhi) d.headers["zlo zhi"] = (self.zlo,self.zhi)
# atoms section of data file # atoms section of data file
records = [] records = []
if self.style == "molecular": if self.style == "molecular":
for atom in atoms: for atom in atoms:
@ -502,7 +502,7 @@ class patch:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# adjust x,y,z to be inside periodic box # adjust x,y,z to be inside periodic box
def pbc(self,x,y,z,ix,iy,iz): def pbc(self,x,y,z,ix,iy,iz):
if x < self.xlo: if x < self.xlo:
x += self.xprd x += self.xprd
@ -526,7 +526,7 @@ class patch:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# adjust xnew,ynew,znew to be near x,y,z in periodic sense # adjust xnew,ynew,znew to be near x,y,z in periodic sense
def pbc_near(self,xnew,ynew,znew,x,y,z): def pbc_near(self,xnew,ynew,znew,x,y,z):
if x-xnew > 0.5*self.xprd: xnew += self.xprd if x-xnew > 0.5*self.xprd: xnew += self.xprd
elif xnew-x > 0.5*self.xprd: xnew -= self.xprd elif xnew-x > 0.5*self.xprd: xnew -= self.xprd
@ -540,7 +540,7 @@ class patch:
# params = diam,type1,type2,type3 # params = diam,type1,type2,type3
# type1 = type of non-patch atoms, type2 = type of patch atoms # type1 = type of non-patch atoms, type2 = type of patch atoms
# type3 = type of center-of-sphere atom # type3 = type of center-of-sphere atom
def c60hex2(self,*params): def c60hex2(self,*params):
template = BUCKY_60 template = BUCKY_60
diam = params[0] diam = params[0]
@ -549,19 +549,19 @@ class patch:
atoms = make_sphere(template,diam,params[1],patches) atoms = make_sphere(template,diam,params[1],patches)
volume = 4.0/3.0 * pi * diam*diam*diam/8 volume = 4.0/3.0 * pi * diam*diam*diam/8
return atoms,[],[],[],volume return atoms,[],[],[],volume
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# params = diam,type1,type2 # params = diam,type1,type2
# type1 = type of large center atom, type2 = type of hex patch atoms # type1 = type of large center atom, type2 = type of hex patch atoms
def hex2(self,*params): def hex2(self,*params):
diam = params[0] diam = params[0]
type1 = params[1] type1 = params[1]
type2 = params[2] type2 = params[2]
atoms = [] atoms = []
atoms.append([type1,0.0,0.0,0.0]) atoms.append([type1,0.0,0.0,0.0])
atoms.append(atom_on_sphere(diam,type2,0.5*diam,0.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,0.0,0.0))
atoms.append(atom_on_sphere(diam,type2,0.5*diam,1.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,1.0,0.0))
atoms.append(atom_on_sphere(diam,type2,0.5*diam,-1.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,-1.0,0.0))
@ -580,19 +580,19 @@ class patch:
volume = 4.0/3.0 * pi * diam*diam*diam/8 volume = 4.0/3.0 * pi * diam*diam*diam/8
return atoms,[],[],[],volume return atoms,[],[],[],volume
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# params = diam,type1,type2 # params = diam,type1,type2
# type1 = type of large center atom, type2 = type of hex patch atoms # type1 = type of large center atom, type2 = type of hex patch atoms
def hex4(self,*params): def hex4(self,*params):
diam = params[0] diam = params[0]
type1 = params[1] type1 = params[1]
type2 = params[2] type2 = params[2]
atoms = [] atoms = []
atoms.append([type1,0.0,0.0,0.0]) atoms.append([type1,0.0,0.0,0.0])
atoms.append(atom_on_sphere(diam,type2,0.5*diam,0.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,0.0,0.0))
atoms.append(atom_on_sphere(diam,type2,0.5*diam,1.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,1.0,0.0))
atoms.append(atom_on_sphere(diam,type2,0.5*diam,-1.0,0.0)) atoms.append(atom_on_sphere(diam,type2,0.5*diam,-1.0,0.0))
@ -632,13 +632,13 @@ class patch:
# params = diam,nring,type1,type2 # params = diam,nring,type1,type2
# nring = # of particles in ring # nring = # of particles in ring
# type1 = type of large center atom, type2 = type of ring atoms # type1 = type of large center atom, type2 = type of ring atoms
def ring(self,*params): def ring(self,*params):
diam = params[0] diam = params[0]
nring = params[1] nring = params[1]
type1 = params[2] type1 = params[2]
type2 = params[3] type2 = params[3]
atoms = [] atoms = []
atoms.append([type1,0.0,0.0,0.0]) atoms.append([type1,0.0,0.0,0.0])
@ -655,7 +655,7 @@ class patch:
# m12,m12type = length of tethers on each side of ball (m12 = 0 = no tether) # m12,m12type = length of tethers on each side of ball (m12 = 0 = no tether)
# set three types of bonds: # set three types of bonds:
# 1 = big to small, 2 = small to small, 3 = across two tethers # 1 = big to small, 2 = small to small, 3 = across two tethers
def ball(self,*params): def ball(self,*params):
diam = params[0] diam = params[0]
m1 = params[1] m1 = params[1]
@ -684,14 +684,14 @@ class patch:
if i == 0: bonds.append([1,0,1+m1]) if i == 0: bonds.append([1,0,1+m1])
else: bonds.append([2,1+m1+i-1,1+m1+i]) else: bonds.append([2,1+m1+i-1,1+m1+i])
if m1 and m2: bonds.append([3,1,m1+1]) if m1 and m2: bonds.append([3,1,m1+1])
volume = 4.0/3.0 * pi * diam*diam*diam/8 + (m1+m2)*pi/6.0 volume = 4.0/3.0 * pi * diam*diam*diam/8 + (m1+m2)*pi/6.0
return atoms,bonds,[],[],volume return atoms,bonds,[],[],volume
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# params = type1,type2 # params = type1,type2
# type1 = type of 1/3 layers, type2 = type of middle layer # type1 = type of 1/3 layers, type2 = type of middle layer
def tri5(self,*params): def tri5(self,*params):
template = TRI5_HOLLOW template = TRI5_HOLLOW
nlayer = 3 nlayer = 3
@ -724,12 +724,12 @@ class patch:
ntype = params[3] ntype = params[3]
m1type = params[4] m1type = params[4]
m2type = params[5] m2type = params[5]
atoms = [] atoms = []
for i in range(n): for i in range(n):
x,y,z = i*self.blen,0.0,0.0 x,y,z = i*self.blen,0.0,0.0
atoms.append([ntype,x,y,z]) atoms.append([ntype,x,y,z])
if m1: atoms += tether(m1,m1type,self.blen,self.dmin, if m1: atoms += tether(m1,m1type,self.blen,self.dmin,
atoms[n-2],atoms[n-1],self.random) atoms[n-2],atoms[n-1],self.random)
if m2: atoms += tether(m2,m2type,self.blen,self.dmin, if m2: atoms += tether(m2,m2type,self.blen,self.dmin,
@ -742,7 +742,7 @@ class patch:
for i in range(m2): for i in range(m2):
if i == 0: bonds.append([1,0,n+m1]) if i == 0: bonds.append([1,0,n+m1])
else: bonds.append([1,n+m1+i-1,n+m1+i]) else: bonds.append([1,n+m1+i-1,n+m1+i])
volume = (n+m1+m2) * pi / 6.0 volume = (n+m1+m2) * pi / 6.0
return atoms,bonds,[],[],volume return atoms,bonds,[],[],volume
@ -750,7 +750,7 @@ class patch:
# params = nsize,m1,m2,m3,ntype,m1type,m2type,m3type # params = nsize,m1,m2,m3,ntype,m1type,m2type,m3type
# nsize,ntype = size,type of triangle center # nsize,ntype = size,type of triangle center
# m123,m123type = length of tethers on each corner (m123 = 0 = no tether) # m123,m123type = length of tethers on each corner (m123 = 0 = no tether)
def tri(self,*params): def tri(self,*params):
nsize = params[0] nsize = params[0]
m1 = params[1] m1 = params[1]
@ -760,7 +760,7 @@ class patch:
m1type = params[5] m1type = params[5]
m2type = params[6] m2type = params[6]
m3type = params[7] m3type = params[7]
atoms = [] atoms = []
for i in range(nsize): for i in range(nsize):
n = nsize - i n = nsize - i
@ -794,7 +794,7 @@ class patch:
# params = m1,m2,m3,m4,m5,m6,ntype,m1type,m2type,m3type,m4type,m5type,m6type # params = m1,m2,m3,m4,m5,m6,ntype,m1type,m2type,m3type,m4type,m5type,m6type
# ntype = type of hex center # ntype = type of hex center
# m123456,m123456type = length of tethers on each corner (m = 0 = no tether) # m123456,m123456type = length of tethers on each corner (m = 0 = no tether)
def hex(self,*params): def hex(self,*params):
m1 = params[0] m1 = params[0]
m2 = params[1] m2 = params[1]
@ -809,7 +809,7 @@ class patch:
m4type = params[10] m4type = params[10]
m5type = params[11] m5type = params[11]
m6type = params[12] m6type = params[12]
atoms = [] atoms = []
atoms.append([ntype,0.0,0.0,0.0]) atoms.append([ntype,0.0,0.0,0.0])
atoms.append([ntype,self.blen,0.0,0.0]) atoms.append([ntype,self.blen,0.0,0.0])
@ -818,7 +818,7 @@ class patch:
atoms.append([ntype,-self.blen/2.0,self.blen*sqrt(3.0)/2.0,0.0]) atoms.append([ntype,-self.blen/2.0,self.blen*sqrt(3.0)/2.0,0.0])
atoms.append([ntype,self.blen/2.0,-self.blen*sqrt(3.0)/2.0,0.0]) atoms.append([ntype,self.blen/2.0,-self.blen*sqrt(3.0)/2.0,0.0])
atoms.append([ntype,-self.blen/2.0,-self.blen*sqrt(3.0)/2.0,0.0]) atoms.append([ntype,-self.blen/2.0,-self.blen*sqrt(3.0)/2.0,0.0])
n = len(atoms) n = len(atoms)
if m1: atoms += tether(m1,m1type,self.blen,self.dmin, if m1: atoms += tether(m1,m1type,self.blen,self.dmin,
atoms[0],atoms[1],self.random) atoms[0],atoms[1],self.random)
@ -864,7 +864,7 @@ class patch:
def dimer(self,*params): def dimer(self,*params):
sep = params[0] sep = params[0]
type = params[1] type = params[1]
atoms = [] atoms = []
x,y,z = 0.0,0.0,0.0 x,y,z = 0.0,0.0,0.0
atoms.append([type,x,y,z]) atoms.append([type,x,y,z])
@ -887,7 +887,7 @@ class patch:
if n % 2 == 0: if n % 2 == 0:
raise StandardError, "N in patch::star2d is not odd" raise StandardError, "N in patch::star2d is not odd"
middle = n/2 middle = n/2
atoms = [] atoms = []
x,y,z = 0.0,0.0,0.0 x,y,z = 0.0,0.0,0.0
atoms.append([type,x,y,z]) atoms.append([type,x,y,z])
@ -919,7 +919,7 @@ class patch:
height = (m-1) * sep height = (m-1) * sep
width = (n-1) * sep width = (n-1) * sep
atoms = [] atoms = []
for i in range(n): for i in range(n):
x,y,z = i*sep,0.0,0.0 x,y,z = i*sep,0.0,0.0
@ -941,7 +941,7 @@ class patch:
# params = a,type # params = a,type
# a = edge length of tet # a = edge length of tet
# type = type of each vertex in tet # type = type of each vertex in tet
def tritet(self,*params): def tritet(self,*params):
a = params[0] a = params[0]
type = params[1] type = params[1]
@ -985,7 +985,7 @@ class patch:
# Blo to Bhi = bounds of edge length in y of box # Blo to Bhi = bounds of edge length in y of box
# Clo to Chi = bounds of edge length in y of box # Clo to Chi = bounds of edge length in y of box
# type = type of each vertex in rectangular box # type = type of each vertex in rectangular box
def tribox(self,*params): def tribox(self,*params):
alo = params[0] alo = params[0]
ahi = params[1] ahi = params[1]
@ -994,7 +994,7 @@ class patch:
clo = params[4] clo = params[4]
chi = params[5] chi = params[5]
type = params[6] type = params[6]
a = alo + self.random()*(ahi-alo) a = alo + self.random()*(ahi-alo)
b = blo + self.random()*(bhi-blo) b = blo + self.random()*(bhi-blo)
c = clo + self.random()*(chi-clo) c = clo + self.random()*(chi-clo)
@ -1063,7 +1063,7 @@ class patch:
# Alo to Ahi = bounds of edge length in x of rectangle # Alo to Ahi = bounds of edge length in x of rectangle
# Blo to Bhi = bounds of edge length in y of rectangle # Blo to Bhi = bounds of edge length in y of rectangle
# type = type of each line segment in rectangle # type = type of each line segment in rectangle
def linebox(self,*params): def linebox(self,*params):
alo = float(params[0]) alo = float(params[0])
ahi = float(params[1]) ahi = float(params[1])
@ -1073,7 +1073,7 @@ class patch:
a = alo + self.random()*(ahi-alo) a = alo + self.random()*(ahi-alo)
b = blo + self.random()*(bhi-blo) b = blo + self.random()*(bhi-blo)
atoms = [] atoms = []
segments = [] segments = []
@ -1099,7 +1099,7 @@ class patch:
# Alo to Ahi = bounds of base length in x of triangle # Alo to Ahi = bounds of base length in x of triangle
# Blo to Bhi = bounds of heigth in y of isosceles triangle # Blo to Bhi = bounds of heigth in y of isosceles triangle
# type = type of each line segment in triangle # type = type of each line segment in triangle
def linetri(self,*params): def linetri(self,*params):
alo = float(params[0]) alo = float(params[0])
ahi = float(params[1]) ahi = float(params[1])
@ -1109,7 +1109,7 @@ class patch:
base = alo + self.random()*(ahi-alo) base = alo + self.random()*(ahi-alo)
ht = blo + self.random()*(bhi-blo) ht = blo + self.random()*(bhi-blo)
atoms = [] atoms = []
segments = [] segments = []
@ -1208,7 +1208,7 @@ TRI5_HOLLOW = ((0,0,0),(1,0,0),(2,0,0),(3,0,0),(4,0,0),
(1.0,2*sqrt(3)/2,0),(3.0,2*sqrt(3)/2,0), (1.0,2*sqrt(3)/2,0),(3.0,2*sqrt(3)/2,0),
(1.5,3*sqrt(3)/2,0),(2.5,3*sqrt(3)/2,0), (1.5,3*sqrt(3)/2,0),(2.5,3*sqrt(3)/2,0),
(2.0,4*sqrt(3)/2,0)) (2.0,4*sqrt(3)/2,0))
SIMPLE_7 = ((0,0,0),(1,0,0),(-1,0,0),(0,1,0),(0,-1,0),(0,0,1),(0,0,-1)) SIMPLE_7 = ((0,0,0),(1,0,0),(-1,0,0),(0,1,0),(0,-1,0),(0,0,1),(0,0,-1))
# C60 with added center point at end # C60 with added center point at end

28
src/pdbfile.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# pdb tool # pdb tool
@ -22,7 +22,7 @@ p = pdbfile("3CRO",d) read in single PDB file with snapshot data
if only one 4-char file specified and it is not found, if only one 4-char file specified and it is not found,
it will be downloaded from http://www.rcsb.org as 3CRO.pdb it will be downloaded from http://www.rcsb.org as 3CRO.pdb
d arg is object with atom coordinates (dump, data) d arg is object with atom coordinates (dump, data)
p.one() write all output as one big PDB file to tmp.pdb p.one() write all output as one big PDB file to tmp.pdb
p.one("mine") write to mine.pdb p.one("mine") write to mine.pdb
p.many() write one PDB file per snapshot: tmp0000.pdb, ... p.many() write one PDB file per snapshot: tmp0000.pdb, ...
@ -36,7 +36,7 @@ p.single(N,"new") write as new.pdb
if one file in str arg and d: one new PDB file per snapshot if one file in str arg and d: one new PDB file per snapshot
using input PDB file as template using input PDB file as template
multiple input PDB files with a d is not allowed multiple input PDB files with a d is not allowed
index,time,flag = p.iterator(0) index,time,flag = p.iterator(0)
index,time,flag = p.iterator(1) index,time,flag = p.iterator(1)
@ -87,7 +87,7 @@ class pdbfile:
# flist = full list of all PDB input file names # flist = full list of all PDB input file names
# append .pdb if needed # append .pdb if needed
if filestr: if filestr:
list = filestr.split() list = filestr.split()
flist = [] flist = []
@ -107,7 +107,7 @@ class pdbfile:
raise StandardError, "no input PDB file(s)" raise StandardError, "no input PDB file(s)"
# grab PDB file from http://rcsb.org if not a local file # grab PDB file from http://rcsb.org if not a local file
if len(self.files) == 1 and len(self.files[0]) == 8: if len(self.files) == 1 and len(self.files[0]) == 8:
try: try:
open(self.files[0],'r').close() open(self.files[0],'r').close()
@ -117,7 +117,7 @@ class pdbfile:
urllib.urlretrieve(fetchstr,self.files[0]) urllib.urlretrieve(fetchstr,self.files[0])
if self.data and len(self.files): self.read_template(self.files[0]) if self.data and len(self.files): self.read_template(self.files[0])
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# write a single large PDB file for concatenating all input data or files # write a single large PDB file for concatenating all input data or files
# if data exists: # if data exists:
@ -135,7 +135,7 @@ class pdbfile:
f = open(file,'w') f = open(file,'w')
# use template PDB file with each snapshot # use template PDB file with each snapshot
if self.data: if self.data:
n = flag = 0 n = flag = 0
while 1: while 1:
@ -153,7 +153,7 @@ class pdbfile:
print >>f,"END" print >>f,"END"
print file, print file,
sys.stdout.flush() sys.stdout.flush()
f.close() f.close()
print "\nwrote %d datasets to %s in PDB format" % (n,file) print "\nwrote %d datasets to %s in PDB format" % (n,file)
@ -189,7 +189,7 @@ class pdbfile:
f = open(file,'w') f = open(file,'w')
self.convert(f,which) self.convert(f,which)
f.close() f.close()
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
@ -206,13 +206,13 @@ class pdbfile:
else: else:
file = root + str(n) file = root + str(n)
file += ".pdb" file += ".pdb"
f = open(file,'w') f = open(file,'w')
f.write(open(infile,'r').read()) f.write(open(infile,'r').read())
f.close() f.close()
print file, print file,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
print "\nwrote %d datasets to %s*.pdb in PDB format" % (n,root) print "\nwrote %d datasets to %s*.pdb in PDB format" % (n,root)
@ -239,7 +239,7 @@ class pdbfile:
self.convert(f,which) self.convert(f,which)
else: else:
f.write(open(self.files[time],'r').read()) f.write(open(self.files[time],'r').read())
f.close() f.close()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -258,8 +258,8 @@ class pdbfile:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read a PDB file and store ATOM lines # read a PDB file and store ATOM lines
def read_template(self,file): def read_template(self,file):
lines = open(file,'r').readlines() lines = open(file,'r').readlines()
self.atomlines = {} self.atomlines = {}
for line in lines: for line in lines:

46
src/pizza.py
View File

@ -5,7 +5,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# Change log: # Change log:
@ -26,12 +26,12 @@ type ? for help, CTRL-D to quit
help = """ help = """
pizza.py switch arg(s) switch arg(s) ... pizza.py switch arg(s) switch arg(s) ...
-s silent (else print start-up help) -s silent (else print start-up help)
-t log dump raster load only these tools -t log dump raster load only these tools
-x raster rasmol load all tools except these -x raster rasmol load all tools except these
-f mine.py arg1 arg2 run script file with args -f mine.py arg1 arg2 run script file with args
-c "vec = range(100)" run Python command -c "vec = range(100)" run Python command
-q quit (else interactive) -q quit (else interactive)
Everything typed at the ">" prompt is a Python command Everything typed at the ">" prompt is a Python command
@ -39,13 +39,13 @@ Additional commands available at ">" prompt:
? print help message ? print help message
?? one-line for each tool and script ?? one-line for each tool and script
? raster list tool commands or script syntax ? raster list tool commands or script syntax
?? energy.py full documentation of tool or script ?? energy.py full documentation of tool or script
!ls -l shell command !ls -l shell command
@cd .. cd to a new directory @cd .. cd to a new directory
@log tmp.log log all commands typed so far to file @log tmp.log log all commands typed so far to file
@run block.py arg1 arg2 run script file with args @run block.py arg1 arg2 run script file with args
@time d = dump("*.dump") time a command @time d = dump("*.dump") time a command
Tools: Tools:
""" """
@ -86,13 +86,13 @@ def trap(type,value,tback):
global argv global argv
# only check SyntaxErrors # only check SyntaxErrors
if not isinstance(value,exceptions.SyntaxError): if not isinstance(value,exceptions.SyntaxError):
sys.__excepthook__(type,value,tback) sys.__excepthook__(type,value,tback)
return return
# special commands at top level only, not in indented text entry # special commands at top level only, not in indented text entry
if value.text[0].isspace(): if value.text[0].isspace():
sys.__excepthook__(type,value,tback) sys.__excepthook__(type,value,tback)
return return
@ -105,19 +105,19 @@ def trap(type,value,tback):
if value.text[0] == "?": if value.text[0] == "?":
words = value.text.split() words = value.text.split()
if len(words) == 1 and words[0] == "?": if len(words) == 1 and words[0] == "?":
print intro[1:] % version print intro[1:] % version
print help[1:]," ", print help[1:]," ",
for tool in tools: print tool, for tool in tools: print tool,
print print
elif len(words) == 1 and words[0] == "??": elif len(words) == 1 and words[0] == "??":
for tool in tools: for tool in tools:
exec "oneline = oneline_%s" % tool exec "oneline = oneline_%s" % tool
print "%-11s%s" % (tool,oneline) print "%-11s%s" % (tool,oneline)
print print
scripts = [] scripts = []
for dir in PIZZA_SCRIPTS[1:]: for dir in PIZZA_SCRIPTS[1:]:
list = glob.glob("%s/*.py" % dir) list = glob.glob("%s/*.py" % dir)
@ -134,7 +134,7 @@ def trap(type,value,tback):
if flag: doc = line[line.find("Purpose:")+8:] if flag: doc = line[line.find("Purpose:")+8:]
else: doc = " not available\n" else: doc = " not available\n"
print "%-20s%s" % (filename,doc), print "%-20s%s" % (filename,doc),
elif len(words) == 2 and words[0] == "?": elif len(words) == 2 and words[0] == "?":
if words[1][-3:] == ".py": if words[1][-3:] == ".py":
fileflag = 0 fileflag = 0
@ -154,7 +154,7 @@ def trap(type,value,tback):
break break
if not fileflag: if not fileflag:
print "%s is not a recognized script" % words[1] print "%s is not a recognized script" % words[1]
else: else:
if words[1] in tools: if words[1] in tools:
exec "txt = docstr_%s" % words[1] exec "txt = docstr_%s" % words[1]
@ -164,7 +164,7 @@ def trap(type,value,tback):
print txt print txt
else: else:
print "%s is not a recognized tool" % words[1] print "%s is not a recognized tool" % words[1]
elif len(words) == 2 and words[0] == "??": elif len(words) == 2 and words[0] == "??":
if words[1][-3:] == ".py": if words[1][-3:] == ".py":
fileflag = 0 fileflag = 0
@ -187,7 +187,7 @@ def trap(type,value,tback):
exec "print docstr_%s" % words[1] exec "print docstr_%s" % words[1]
else: else:
print "%s is not a recognized class" % words[1] print "%s is not a recognized class" % words[1]
return return
# shell command like !ls, !ls -l # shell command like !ls, !ls -l
@ -200,7 +200,7 @@ def trap(type,value,tback):
# for run and time, use namespace in execfile and exec commands # for run and time, use namespace in execfile and exec commands
# else variables defined in script/command # else variables defined in script/command
# won't be set in top-level Pizza.py # won't be set in top-level Pizza.py
if value.text[0] == "@": if value.text[0] == "@":
words = value.text.split() words = value.text.split()
if words[0][1:] == "cd": if words[0][1:] == "cd":
@ -237,9 +237,9 @@ def trap(type,value,tback):
t2 = clock() t2 = clock()
print "CPU time = ",t2-t1 print "CPU time = ",t2-t1
return return
# unrecognized command, let system handle error # unrecognized command, let system handle error
sys.__excepthook__(type,value,tback) sys.__excepthook__(type,value,tback)
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
@ -306,7 +306,7 @@ if not silent: print intro[1:] % version,
if len(yes_tools) > 0 and len(no_tools) > 0: if len(yes_tools) > 0 and len(no_tools) > 0:
print "ERROR: cannot use -t and -x switches together" print "ERROR: cannot use -t and -x switches together"
sys.exit() sys.exit()
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
# tools = list of tool names to import # tools = list of tool names to import
# if -t switch was used, tools = just those files # if -t switch was used, tools = just those files
@ -424,7 +424,7 @@ for task in tasks:
cmd = "" cmd = ""
for arg in argv: cmd += arg + " " for arg in argv: cmd += arg + " "
exec cmd exec cmd
# ------------------------------------------------------------------------- # -------------------------------------------------------------------------
# store global namespace # store global namespace
# swap in a new exception handler # swap in a new exception handler

28
src/plotview.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# plotview tool # plotview tool
@ -62,27 +62,27 @@ class plotview:
self.plot = plot self.plot = plot
# create GUI # create GUI
from __main__ import tkroot from __main__ import tkroot
root = Toplevel(tkroot) root = Toplevel(tkroot)
root.title('Pizza.py plotview tool') root.title('Pizza.py plotview tool')
self.frame1 = Frame(root) self.frame1 = Frame(root)
self.frame2 = Frame(root) self.frame2 = Frame(root)
self.frame3 = Frame(root) self.frame3 = Frame(root)
Button(self.frame1,text="Print As:",command=self.save).pack(side=TOP) Button(self.frame1,text="Print As:",command=self.save).pack(side=TOP)
self.entry = Entry(self.frame1,width=16) self.entry = Entry(self.frame1,width=16)
self.entry.insert(0,"tmp") self.entry.insert(0,"tmp")
self.entry.pack(side=TOP) self.entry.pack(side=TOP)
Label(self.frame2,text="Select").pack(side=LEFT) Label(self.frame2,text="Select").pack(side=LEFT)
Label(self.frame2,text = "Display").pack(side=RIGHT) Label(self.frame2,text = "Display").pack(side=RIGHT)
self.nplots = source.nvec self.nplots = source.nvec
self.names = source.names self.names = source.names
self.x = self.names[0] self.x = self.names[0]
self.radiovar = IntVar() self.radiovar = IntVar()
self.checkbuttons = [] self.checkbuttons = []
self.checkvars = [] self.checkvars = []
@ -91,18 +91,18 @@ class plotview:
# for each vector (not including 1st) # for each vector (not including 1st)
# create a plot and title it # create a plot and title it
# create a line in GUI with selection and check button # create a line in GUI with selection and check button
for i in range(self.nplots): for i in range(self.nplots):
self.plot.select(i+1) self.plot.select(i+1)
self.plot.xtitle(self.x) self.plot.xtitle(self.x)
self.plot.ytitle(self.names[i]) self.plot.ytitle(self.names[i])
self.plot.title(self.names[i]) self.plot.title(self.names[i])
b = BooleanVar() b = BooleanVar()
b.set(0) b.set(0)
self.checkvars.append(b) self.checkvars.append(b)
self.checkold.append(0) self.checkold.append(0)
line = Frame(self.frame3) line = Frame(self.frame3)
rtitle = "%d %s" % (i+1,self.names[i]) rtitle = "%d %s" % (i+1,self.names[i])
Radiobutton(line, text=rtitle, value=i+1, variable=self.radiovar, Radiobutton(line, text=rtitle, value=i+1, variable=self.radiovar,
@ -119,7 +119,7 @@ class plotview:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set radio button and checkbox # set radio button and checkbox
def select(self,n): def select(self,n):
self.plot.select(n) self.plot.select(n)
self.radiovar.set(n) self.radiovar.set(n)
@ -130,7 +130,7 @@ class plotview:
def yes(self,n): def yes(self,n):
if not self.checkvars[n-1].get(): self.checkbuttons[n-1].invoke() if not self.checkvars[n-1].get(): self.checkbuttons[n-1].invoke()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# only invoke if currently set # only invoke if currently set
@ -143,7 +143,7 @@ class plotview:
oldtext = self.entry.get() oldtext = self.entry.get()
self.entry.delete(0,len(oldtext)) self.entry.delete(0,len(oldtext))
self.entry.insert(0,newtext) self.entry.insert(0,newtext)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def save(self): def save(self):
@ -154,7 +154,7 @@ class plotview:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# called when any radio selection button is clicked # called when any radio selection button is clicked
def radioselect(self): def radioselect(self):
self.select(self.radiovar.get()) self.select(self.radiovar.get())
@ -163,7 +163,7 @@ class plotview:
# draws or hides plot # draws or hides plot
# loop is to find which checkbox changed status # loop is to find which checkbox changed status
# grab x,y data to plot out of source object # grab x,y data to plot out of source object
def check(self): def check(self):
for i in range(self.nplots): for i in range(self.nplots):
if int(self.checkvars[i].get()) != self.checkold[i]: if int(self.checkvars[i].get()) != self.checkold[i]:

24
src/rasmol.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# rasmol tool # rasmol tool
@ -20,7 +20,7 @@ r.show(N,"my.rasmol") use file as RasMol script
r.all() make images of all selected snapshots with def script r.all() make images of all selected snapshots with def script
r.all("my.rasmol") use file as RasMol script r.all("my.rasmol") use file as RasMol script
r.run(N) run RasMol interactivly on snapshot N r.run(N) run RasMol interactivly on snapshot N
r.run(N,"new.rasmol") adjust via mouse or RasMol commands r.run(N,"new.rasmol") adjust via mouse or RasMol commands
r.run(N,"new.rasmol","old.rasmol") type quit to save RasMol script file r.run(N,"new.rasmol","old.rasmol") type quit to save RasMol script file
@ -57,7 +57,7 @@ class rasmol:
def __init__(self,pdb): def __init__(self,pdb):
self.pdb = pdb self.pdb = pdb
self.file = "image" self.file = "image"
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def start(self): def start(self):
@ -88,7 +88,7 @@ class rasmol:
def show(self,*list): def show(self,*list):
# create tmp.pdb with atom data # create tmp.pdb with atom data
n = list[0] n = list[0]
self.pdb.single(n,"tmp.pdb") self.pdb.single(n,"tmp.pdb")
@ -103,21 +103,21 @@ class rasmol:
rasmol_text = rasmol_template rasmol_text = rasmol_template
# write rasmol_text to tmp.rasmol, substituting tmp.pdb for filename # write rasmol_text to tmp.rasmol, substituting tmp.pdb for filename
f = open("tmp.rasmol","w") f = open("tmp.rasmol","w")
text = rasmol_text % "tmp.pdb" text = rasmol_text % "tmp.pdb"
print >>f,text print >>f,text
f.close() f.close()
# run RasMol to create image in tmp.gif # run RasMol to create image in tmp.gif
self.start() self.start()
self.__call__("source tmp.rasmol") self.__call__("source tmp.rasmol")
self.__call__("write tmp.gif") self.__call__("write tmp.gif")
self.stop() self.stop()
# display the image # display the image
cmd = "%s tmp.gif" % (PIZZA_DISPLAY) cmd = "%s tmp.gif" % (PIZZA_DISPLAY)
commands.getoutput(cmd) commands.getoutput(cmd)
@ -134,7 +134,7 @@ class rasmol:
rasmol_text = re.sub('load pdb ".*"','load pdb "%s"',rasmol_text) rasmol_text = re.sub('load pdb ".*"','load pdb "%s"',rasmol_text)
else: else:
rasmol_text = rasmol_template rasmol_text = rasmol_template
# iterate over all timesteps # iterate over all timesteps
# write snapshot to tmpN.pdb # write snapshot to tmpN.pdb
# write RasMol input script to tmpN.rasmol # write RasMol input script to tmpN.rasmol
@ -193,7 +193,7 @@ class rasmol:
commands.getoutput("rm tmp*.pdb") commands.getoutput("rm tmp*.pdb")
commands.getoutput("rm tmp*.rasmol") commands.getoutput("rm tmp*.rasmol")
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def run(self,*list): def run(self,*list):
@ -214,18 +214,18 @@ class rasmol:
rasmol_text = rasmol_template rasmol_text = rasmol_template
# write rasmol_text to tmp.rasmol # write rasmol_text to tmp.rasmol
f = open("tmp.rasmol","w") f = open("tmp.rasmol","w")
text = rasmol_template % "tmp.pdb" text = rasmol_template % "tmp.pdb"
print >>f,text print >>f,text
f.close() f.close()
# run RasMol to create image in tmp.gif # run RasMol to create image in tmp.gif
self.start() self.start()
self.__call__("source tmp.rasmol") self.__call__("source tmp.rasmol")
self.enter() self.enter()
if len(list) > 1: newfile = list[1] if len(list) > 1: newfile = list[1]
else: newfile = "tmp.rasmol" else: newfile = "tmp.rasmol"
self.__call__("write script %s" % newfile) self.__call__("write script %s" % newfile)

148
src/raster.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# raster tool # raster tool
@ -16,8 +16,8 @@ r = raster(d) create Raster3d wrapper for data in d
d = atom snapshot object (dump, data) d = atom snapshot object (dump, data)
r.bg("black") set background color (def = "black") r.bg("black") set background color (def = "black")
r.size(N) set image size to NxN r.size(N) set image size to NxN
r.size(N,M) set image size to NxM r.size(N,M) set image size to NxM
r.rotate(60,135) view from z theta and azimuthal phi (def = 60,30) r.rotate(60,135) view from z theta and azimuthal phi (def = 60,30)
r.shift(x,y) translate by x,y pixels in view window (def = 0,0) r.shift(x,y) translate by x,y pixels in view window (def = 0,0)
r.zoom(0.5) scale image by factor (def = 1) r.zoom(0.5) scale image by factor (def = 1)
@ -27,7 +27,7 @@ r.box(0/1/2,"red",4) set box edge thickness
r.file = "image" file prefix for created images (def = "image") r.file = "image" file prefix for created images (def = "image")
r.show(N) show image of snapshot at timestep N r.show(N) show image of snapshot at timestep N
r.all() make images of all selected snapshots r.all() make images of all selected snapshots
r.all(P) images of all, start file label at P r.all(P) images of all, start file label at P
r.all(N,M,P) make M images of snapshot N, start label at P r.all(N,M,P) make M images of snapshot N, start label at P
@ -40,18 +40,18 @@ r.pan() no pan during all() (default)
r.select = "$x > %g*3.0" string to pass to d.aselect.test() during all() r.select = "$x > %g*3.0" string to pass to d.aselect.test() during all()
r.select = "" no extra aselect (default) r.select = "" no extra aselect (default)
%g varies from 0.0 to 1.0 from beginning to end of all() %g varies from 0.0 to 1.0 from beginning to end of all()
r.label(x,y,"h",size,"red","This is a label") add label to each image r.label(x,y,"h",size,"red","This is a label") add label to each image
r.nolabel() delete all labels r.nolabel() delete all labels
x,y coords = -0.5 to 0.5, "h" or "t" for Helvetica or Times font x,y coords = -0.5 to 0.5, "h" or "t" for Helvetica or Times font
size = fontsize (e.g. 10), "red" = color of text size = fontsize (e.g. 10), "red" = color of text
r.acol(2,"green") set atom colors by atom type (1-N) r.acol(2,"green") set atom colors by atom type (1-N)
r.acol([2,4],["red","blue"]) 1st arg = one type or list of types r.acol([2,4],["red","blue"]) 1st arg = one type or list of types
r.acol(0,"blue") 2nd arg = one color or list of colors r.acol(0,"blue") 2nd arg = one color or list of colors
r.acol(range(20),["red","blue"]) if list lengths unequal, interpolate r.acol(range(20),["red","blue"]) if list lengths unequal, interpolate
r.acol(range(10),"loop") assign colors in loop, randomly ordered r.acol(range(10),"loop") assign colors in loop, randomly ordered
@ -61,23 +61,23 @@ r.acol(range(10),"loop") assign colors in loop, randomly ordered
r.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol() r.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol()
r.bcol() set bond color, same args as acol() r.bcol() set bond color, same args as acol()
r.brad() set bond thickness, same args as arad() r.brad() set bond thickness, same args as arad()
r.tcol() set triangle color, same args as acol() r.tcol() set triangle color, same args as acol()
r.tfill() set triangle fill, 0 fill, 1 line, 2 both r.tfill() set triangle fill, 0 fill, 1 line, 2 both
r.lcol() set line color, same args as acol() r.lcol() set line color, same args as acol()
r.lrad() set line thickness, same args as arad() r.lrad() set line thickness, same args as arad()
r.adef() set atom/bond/tri/line properties to default r.adef() set atom/bond/tri/line properties to default
r.bdef() default = "loop" for colors, 0.45 for radii r.bdef() default = "loop" for colors, 0.45 for radii
r.tdef() default = 0.25 for bond/line thickness r.tdef() default = 0.25 for bond/line thickness
r.ldef() default = 0 fill r.ldef() default = 0 fill
by default 100 types are assigned by default 100 types are assigned
if atom/bond/tri/line has type > # defined properties, is an error if atom/bond/tri/line has type > # defined properties, is an error
from vizinfo import colors access color list from vizinfo import colors access color list
print colors list defined color names and RGB values print colors list defined color names and RGB values
colors["nickname"] = [R,G,B] set new RGB values from 0 to 255 colors["nickname"] = [R,G,B] set new RGB values from 0 to 255
@ -136,7 +136,7 @@ class raster:
self.scale = 1.0 self.scale = 1.0
self.xshift = self.yshift = 0 self.xshift = self.yshift = 0
self.eye = 50.0 self.eye = 50.0
self.file = "image" self.file = "image"
self.boxflag = 0 self.boxflag = 0
self.bxcol = [1,1,0] self.bxcol = [1,1,0]
@ -158,14 +158,14 @@ class raster:
from vizinfo import colors from vizinfo import colors
self.bgcol = [colors[color][0]/255.0,colors[color][1]/255.0, self.bgcol = [colors[color][0]/255.0,colors[color][1]/255.0,
colors[color][2]/255.0] colors[color][2]/255.0]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def size(self,xnew,ynew=None): def size(self,xnew,ynew=None):
self.xpixels = xnew self.xpixels = xnew
if not ynew: self.ypixels = self.xpixels if not ynew: self.ypixels = self.xpixels
else: self.ypixels = ynew else: self.ypixels = ynew
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def rotate(self,ztheta,azphi): def rotate(self,ztheta,azphi):
@ -182,7 +182,7 @@ class raster:
def zoom(self,scale): def zoom(self,scale):
self.scale = scale; self.scale = scale;
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def box(self,*args): def box(self,*args):
@ -195,7 +195,7 @@ class raster:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# scale down point-size by 3x # scale down point-size by 3x
def label(self,x,y,font,point,color,text): def label(self,x,y,font,point,color,text):
from vizinfo import colors from vizinfo import colors
scaledcolor = [colors[color][0]/255.0,colors[color][1]/255.0, scaledcolor = [colors[color][0]/255.0,colors[color][1]/255.0,
@ -207,12 +207,12 @@ class raster:
def nolabel(self): def nolabel(self):
self.labels = [] self.labels = []
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# show a single snapshot # show a single snapshot
# distance from snapshot box or max box for all selected steps # distance from snapshot box or max box for all selected steps
# always pre-call single() to re-center simulation data # always pre-call single() to re-center simulation data
def show(self,ntime): def show(self,ntime):
data = self.data data = self.data
which = data.findtime(ntime) which = data.findtime(ntime)
@ -227,7 +227,7 @@ class raster:
self.xtrans = float(nums[0][0]) self.xtrans = float(nums[0][0])
self.ytrans = float(nums[0][1]) self.ytrans = float(nums[0][1])
self.ztrans = float(nums[0][2]) self.ztrans = float(nums[0][2])
self.single(0,self.file,box,atoms,bonds,tris,lines) self.single(0,self.file,box,atoms,bonds,tris,lines)
cmd = "%s %s.png" % (PIZZA_DISPLAY,self.file) cmd = "%s %s.png" % (PIZZA_DISPLAY,self.file)
commands.getoutput(cmd) commands.getoutput(cmd)
@ -244,7 +244,7 @@ class raster:
self.ztheta_stop = list[3] self.ztheta_stop = list[3]
self.azphi_stop = list[4] self.azphi_stop = list[4]
self.scale_stop = list[5] self.scale_stop = list[5]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def all(self,*list): def all(self,*list):
@ -275,7 +275,7 @@ class raster:
if flag == -1: break if flag == -1: break
fraction = float(i) / (ncount-1) fraction = float(i) / (ncount-1)
if self.select != "": if self.select != "":
newstr = self.select % fraction newstr = self.select % fraction
data.aselect.test(newstr,time) data.aselect.test(newstr,time)
@ -297,9 +297,9 @@ class raster:
self.scale = self.scale_start + \ self.scale = self.scale_start + \
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
if n == nstart or self.panflag: if n == nstart or self.panflag:
self.xtrans = self.ytrans = self.ztrans = 0.0 self.xtrans = self.ytrans = self.ztrans = 0.0
output = self.single(1,file,box,atoms,bonds,tris,lines) output = self.single(1,file,box,atoms,bonds,tris,lines)
nums = re.findall("translation to:\s*(\S*)\s*(\S*)\s*(\S*)\s",output) nums = re.findall("translation to:\s*(\S*)\s*(\S*)\s*(\S*)\s",output)
self.xtrans = float(nums[0][0]) self.xtrans = float(nums[0][0])
self.ytrans = float(nums[0][1]) self.ytrans = float(nums[0][1])
@ -344,14 +344,14 @@ class raster:
self.scale = self.scale_start + \ self.scale = self.scale_start + \
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
if n == nstart or self.panflag: if n == nstart or self.panflag:
self.xtrans = self.ytrans = self.ztrans = 0.0 self.xtrans = self.ytrans = self.ztrans = 0.0
output = self.single(1,file,box,atoms,bonds,tris,lines) output = self.single(1,file,box,atoms,bonds,tris,lines)
nums = re.findall("translation to:\s*(\S*)\s*(\S*)\s*(\S*)\s",output) nums = re.findall("translation to:\s*(\S*)\s*(\S*)\s*(\S*)\s",output)
self.xtrans = float(nums[0][0]) self.xtrans = float(nums[0][0])
self.ytrans = float(nums[0][1]) self.ytrans = float(nums[0][1])
self.ztrans = float(nums[0][2]) self.ztrans = float(nums[0][2])
self.single(0,file,box,atoms,bonds,tris,lines) self.single(0,file,box,atoms,bonds,tris,lines)
print n, print n,
sys.stdout.flush() sys.stdout.flush()
@ -379,7 +379,7 @@ class raster:
# draw box if boxflag or flag is set # draw box if boxflag or flag is set
# flag = 1 is a pre-call of single to set frame size correctly # flag = 1 is a pre-call of single to set frame size correctly
# this keeps the view fixed even if atoms move around # this keeps the view fixed even if atoms move around
if self.boxflag or flag: box_write(f,box,self.bxcol,self.bxthick) if self.boxflag or flag: box_write(f,box,self.bxcol,self.bxthick)
ncolor = self.vizinfo.nacolor ncolor = self.vizinfo.nacolor
@ -421,7 +421,7 @@ class raster:
if itype > ncolor: raise StandardError,"line type too big" if itype > ncolor: raise StandardError,"line type too big"
color = self.vizinfo.lcolor[itype] color = self.vizinfo.lcolor[itype]
thick = self.vizinfo.lrad[itype] thick = self.vizinfo.lrad[itype]
print >>f,3 print >>f,3
print >>f,line[2],line[3],line[4],thick, \ print >>f,line[2],line[3],line[4],thick, \
line[5],line[6],line[7],thick,color[0],color[1],color[2] line[5],line[6],line[7],thick,color[0],color[1],color[2]
@ -432,7 +432,7 @@ class raster:
print >>f,11 print >>f,11
print >>f,label[0],label[1],0.0,label[5][0],label[5][1],label[5][2] print >>f,label[0],label[1],0.0,label[5][0],label[5][1],label[5][2]
print >>f,label[6] print >>f,label[6]
f.close() f.close()
if len(self.labels) == 0: if len(self.labels) == 0:
@ -448,45 +448,45 @@ class raster:
def adef(self): def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop") self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45) self.vizinfo.setradii("atom",range(100),0.45)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bdef(self): def bdef(self):
self.vizinfo.setcolors("bond",range(100),"loop") self.vizinfo.setcolors("bond",range(100),"loop")
self.vizinfo.setradii("bond",range(100),0.25) self.vizinfo.setradii("bond",range(100),0.25)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tdef(self): def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop") self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0) self.vizinfo.setfills("tri",range(100),0)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ldef(self): def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop") self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25) self.vizinfo.setradii("line",range(100),0.25)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def acol(self,atypes,colors): def acol(self,atypes,colors):
self.vizinfo.setcolors("atom",atypes,colors) self.vizinfo.setcolors("atom",atypes,colors)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def arad(self,atypes,radii): def arad(self,atypes,radii):
self.vizinfo.setradii("atom",atypes,radii) self.vizinfo.setradii("atom",atypes,radii)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bcol(self,btypes,colors): def bcol(self,btypes,colors):
self.vizinfo.setcolors("bond",btypes,colors) self.vizinfo.setcolors("bond",btypes,colors)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def brad(self,btypes,radii): def brad(self,btypes,radii):
self.vizinfo.setradii("bond",btypes,radii) self.vizinfo.setradii("bond",btypes,radii)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tcol(self,ttypes,colors): def tcol(self,ttypes,colors):
@ -525,34 +525,34 @@ def box_write(f,box,color,thick):
red = color[0] red = color[0]
green = color[1] green = color[1]
blue = color[2] blue = color[2]
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xhi,ylo,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zlo,thick,xhi,yhi,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zhi,thick,xhi,ylo,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zhi,thick,xhi,yhi,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xlo,yhi,zlo,thick,red,green,blue) (xlo,ylo,zlo,thick,xhi,ylo,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zlo,thick,xhi,yhi,zlo,thick,red,green,blue) (xlo,yhi,zlo,thick,xhi,yhi,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zhi,thick,xlo,yhi,zhi,thick,red,green,blue) (xlo,ylo,zhi,thick,xhi,ylo,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zhi,thick,xhi,yhi,zhi,thick,red,green,blue) (xlo,yhi,zhi,thick,xhi,yhi,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xlo,ylo,zhi,thick,red,green,blue) (xlo,ylo,zlo,thick,xlo,yhi,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zlo,thick,xhi,ylo,zhi,thick,red,green,blue) (xhi,ylo,zlo,thick,xhi,yhi,zlo,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zlo,thick,xlo,yhi,zhi,thick,red,green,blue) (xlo,ylo,zhi,thick,xlo,yhi,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \ print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,yhi,zlo,thick,xhi,yhi,zhi,thick,red,green,blue) (xhi,ylo,zhi,thick,xhi,yhi,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xlo,ylo,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zlo,thick,xhi,ylo,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zlo,thick,xlo,yhi,zhi,thick,red,green,blue)
print >>f,"3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,yhi,zlo,thick,xhi,yhi,zhi,thick,red,green,blue)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# compute 3x3 rotation matrix for viewing angle # compute 3x3 rotation matrix for viewing angle
@ -599,9 +599,9 @@ def rotation_matrix(coord1,angle1,coord2,angle2):
a33 = 1.0 a33 = 1.0
a12 = a22 = c1 a12 = a22 = c1
a12 = s1; a21 = -s1 a12 = s1; a21 = -s1
# 2nd rotation matrix # 2nd rotation matrix
b11 = b12 = b13 = b21 = b22 = b23 = b31 = b32 = b33 = 0.0 b11 = b12 = b13 = b21 = b22 = b23 = b31 = b32 = b33 = 0.0
if coord2 == 'x': if coord2 == 'x':
b11 = 1.0 b11 = 1.0
@ -615,26 +615,26 @@ def rotation_matrix(coord1,angle1,coord2,angle2):
b33 = 1.0 b33 = 1.0
b11 = b22 = c2 b11 = b22 = c2
b12 = s2; b21 = -s2 b12 = s2; b21 = -s2
# full matrix c = b*a # full matrix c = b*a
c11 = b11*a11 + b12*a21 + b13*a31 c11 = b11*a11 + b12*a21 + b13*a31
c12 = b11*a12 + b12*a22 + b13*a32 c12 = b11*a12 + b12*a22 + b13*a32
c13 = b11*a13 + b12*a23 + b13*a33 c13 = b11*a13 + b12*a23 + b13*a33
c21 = b21*a11 + b22*a21 + b23*a31 c21 = b21*a11 + b22*a21 + b23*a31
c22 = b21*a12 + b22*a22 + b23*a32 c22 = b21*a12 + b22*a22 + b23*a32
c23 = b21*a13 + b22*a23 + b23*a33 c23 = b21*a13 + b22*a23 + b23*a33
c31 = b31*a11 + b32*a21 + b33*a31 c31 = b31*a11 + b32*a21 + b33*a31
c32 = b31*a12 + b32*a22 + b33*a32 c32 = b31*a12 + b32*a22 + b33*a32
c33 = b31*a13 + b32*a23 + b33*a33 c33 = b31*a13 + b32*a23 + b33*a33
# form rotation matrix # form rotation matrix
# each line padded with 0.0 for 4x4 raster3d matrix # each line padded with 0.0 for 4x4 raster3d matrix
matrix = "%g %g %g 0.0\n%g %g %g 0.0\n%g %g %g 0.0" % \ matrix = "%g %g %g 0.0\n%g %g %g 0.0\n%g %g %g 0.0" % \
(c11,c12,c13,c21,c22,c23,c31,c32,c33) (c11,c12,c13,c21,c22,c23,c31,c32,c33)
return matrix return matrix
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -653,7 +653,7 @@ F no, shadowed rods look funny
0.25 specular reflection component 0.25 specular reflection component
%g eye position %g eye position
1 1 1 main light source postion 1 1 1 main light source postion
%s %s
%g %g %g %g %g %g %g %g
3 mixed object types 3 mixed object types
* *

190
src/svg.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# svg tool # svg tool
@ -16,8 +16,8 @@ s = svg(d) create SVG object for data in d
d = atom snapshot object (dump, data) d = atom snapshot object (dump, data)
s.bg("black") set background color (def = "black") s.bg("black") set background color (def = "black")
s.size(N) set image size to NxN s.size(N) set image size to NxN
s.size(N,M) set image size to NxM s.size(N,M) set image size to NxM
s.rotate(60,135) view from z theta and azimuthal phi (def = 60,30) s.rotate(60,135) view from z theta and azimuthal phi (def = 60,30)
s.shift(x,y) translate by x,y pixels in view window (def = 0,0) s.shift(x,y) translate by x,y pixels in view window (def = 0,0)
s.zoom(0.5) scale image by factor (def = 1) s.zoom(0.5) scale image by factor (def = 1)
@ -40,18 +40,18 @@ s.pan() no pan during all() (default)
s.select = "$x > %g*3.0" string to pass to d.aselect.test() during all() s.select = "$x > %g*3.0" string to pass to d.aselect.test() during all()
s.select = "" no extra aselect (default) s.select = "" no extra aselect (default)
%g varies from 0.0 to 1.0 from beginning to end of all() %g varies from 0.0 to 1.0 from beginning to end of all()
s.label(x,y,"h",size,"red","This is a label") add label to each image s.label(x,y,"h",size,"red","This is a label") add label to each image
s.nolabel() delete all labels s.nolabel() delete all labels
x,y coords = -0.5 to 0.5, "h" or "t" for Helvetica or Times font x,y coords = -0.5 to 0.5, "h" or "t" for Helvetica or Times font
size = fontsize (e.g. 10), "red" = color of text size = fontsize (e.g. 10), "red" = color of text
s.acol(2,"green") set atom colors by atom type (1-N) s.acol(2,"green") set atom colors by atom type (1-N)
s.acol([2,4],["red","blue"]) 1st arg = one type or list of types s.acol([2,4],["red","blue"]) 1st arg = one type or list of types
s.acol(0,"blue") 2nd arg = one color or list of colors s.acol(0,"blue") 2nd arg = one color or list of colors
s.acol(range(20),["red","blue"]) if list lengths unequal, interpolate s.acol(range(20),["red","blue"]) if list lengths unequal, interpolate
s.acol(range(10),"loop") assign colors in loop, randomly ordered s.acol(range(10),"loop") assign colors in loop, randomly ordered
@ -61,19 +61,19 @@ s.acol(range(10),"loop") assign colors in loop, randomly ordered
s.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol() s.arad([1,2],[0.5,0.3]) set atom radii, same rules as acol()
s.bcol() set bond color, same args as acol() s.bcol() set bond color, same args as acol()
s.brad() set bond thickness, same args as arad() s.brad() set bond thickness, same args as arad()
s.tcol() set triangle color, same args as acol() s.tcol() set triangle color, same args as acol()
s.tfill() set triangle fill, 0 fill, 1 line, 2 both s.tfill() set triangle fill, 0 fill, 1 line, 2 both
s.lcol() set line color, same args as acol() s.lcol() set line color, same args as acol()
s.lrad() set line thickness, same args as arad() s.lrad() set line thickness, same args as arad()
s.adef() set atom/bond/tri/line properties to default s.adef() set atom/bond/tri/line properties to default
s.bdef() default = "loop" for colors, 0.45 for radii s.bdef() default = "loop" for colors, 0.45 for radii
s.tdef() default = 0.25 for bond/line thickness s.tdef() default = 0.25 for bond/line thickness
s.ldef() default = 0 fill s.ldef() default = 0 fill
by default 100 types are assigned by default 100 types are assigned
if atom/bond/tri/line has type > # defined properties, is an error if atom/bond/tri/line has type > # defined properties, is an error
@ -149,21 +149,21 @@ class svg:
self.bdef() self.bdef()
self.tdef() self.tdef()
self.ldef() self.ldef()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bg(self,color): def bg(self,color):
from vizinfo import colors from vizinfo import colors
self.bgcol = [colors[color][0]/255.0,colors[color][1]/255.0, self.bgcol = [colors[color][0]/255.0,colors[color][1]/255.0,
colors[color][2]/255.0] colors[color][2]/255.0]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def size(self,newx,newy=None): def size(self,newx,newy=None):
self.xpixels = xnew self.xpixels = xnew
if not ynew: self.ypixels = self.xpixels if not ynew: self.ypixels = self.xpixels
else: self.ypixels = ynew else: self.ypixels = ynew
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def rotate(self,ztheta,azphi): def rotate(self,ztheta,azphi):
@ -175,7 +175,7 @@ class svg:
def shift(self,x,y): def shift(self,x,y):
self.xshift = x; self.xshift = x;
self.yshift = y; self.yshift = y;
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def box(self,*args): def box(self,*args):
@ -185,12 +185,12 @@ class svg:
self.bxcol = [colors[args[1]][0]/255.0,colors[args[1]][1]/255.0, self.bxcol = [colors[args[1]][0]/255.0,colors[args[1]][1]/255.0,
colors[args[1]][2]/255.0] colors[args[1]][2]/255.0]
if len(args) > 2: self.bxthick = args[2] if len(args) > 2: self.bxthick = args[2]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def zoom(self,factor): def zoom(self,factor):
self.scale = factor self.scale = factor
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def show(self,ntime): def show(self,ntime):
@ -199,11 +199,11 @@ class svg:
time,box,atoms,bonds,tris,lines = data.viz(which) time,box,atoms,bonds,tris,lines = data.viz(which)
if self.boxflag == 2: box = data.maxbox() if self.boxflag == 2: box = data.maxbox()
self.distance = compute_distance(box) self.distance = compute_distance(box)
self.single(self.file,box,atoms,bonds,tris,lines,1) self.single(self.file,box,atoms,bonds,tris,lines,1)
cmd = "%s %s.svg" % (PIZZA_DISPLAY,self.file) cmd = "%s %s.svg" % (PIZZA_DISPLAY,self.file)
commands.getoutput(cmd) commands.getoutput(cmd)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def pan(self,*list): def pan(self,*list):
@ -215,8 +215,8 @@ class svg:
self.scale_start = list[2] self.scale_start = list[2]
self.ztheta_stop = list[3] self.ztheta_stop = list[3]
self.azphi_stop = list[4] self.azphi_stop = list[4]
self.scale_stop = list[5] self.scale_stop = list[5]
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def all(self,*list): def all(self,*list):
@ -247,11 +247,11 @@ class svg:
if flag == -1: break if flag == -1: break
fraction = float(i) / (ncount-1) fraction = float(i) / (ncount-1)
if self.select != "": if self.select != "":
newstr = self.select % fraction newstr = self.select % fraction
data.aselect.test(newstr,time) data.aselect.test(newstr,time)
time,boxone,atoms,bonds,tris,lines = data.viz(which) time,boxone,atoms,bonds,tris,lines = data.viz(which)
if self.boxflag < 2: box = boxone if self.boxflag < 2: box = boxone
if n == nstart: self.distance = compute_distance(box) if n == nstart: self.distance = compute_distance(box)
@ -260,19 +260,19 @@ class svg:
elif n < 100: file = self.file + "00" + str(n) elif n < 100: file = self.file + "00" + str(n)
elif n < 1000: file = self.file + "0" + str(n) elif n < 1000: file = self.file + "0" + str(n)
else: file = self.file + str(n) else: file = self.file + str(n)
if self.panflag: if self.panflag:
self.ztheta = self.ztheta_start + \ self.ztheta = self.ztheta_start + \
fraction*(self.ztheta_stop - self.ztheta_start) fraction*(self.ztheta_stop - self.ztheta_start)
self.azphi = self.azphi_start + \ self.azphi = self.azphi_start + \
fraction*(self.azphi_stop - self.azphi_start) fraction*(self.azphi_stop - self.azphi_start)
self.scale = self.scale_start + \ self.scale = self.scale_start + \
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
scaleflag = 0
if n == nstart or self.panflag: scaleflag = 1
self.single(file,box,atoms,bonds,tris,lines,scaleflag) scaleflag = 0
if n == nstart or self.panflag: scaleflag = 1
self.single(file,box,atoms,bonds,tris,lines,scaleflag)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
i += 1 i += 1
@ -289,8 +289,8 @@ class svg:
n = nstart n = nstart
for i in range(ncount): for i in range(ncount):
fraction = float(i) / (ncount-1) fraction = float(i) / (ncount-1)
if self.select != "": if self.select != "":
newstr = self.select % fraction newstr = self.select % fraction
data.aselect.test(newstr,ntime) data.aselect.test(newstr,ntime)
time,boxone,atoms,bonds,tris,lines = data.viz(which) time,boxone,atoms,bonds,tris,lines = data.viz(which)
@ -302,25 +302,25 @@ class svg:
elif n < 100: file = self.file + "00" + str(n) elif n < 100: file = self.file + "00" + str(n)
elif n < 1000: file = self.file + "0" + str(n) elif n < 1000: file = self.file + "0" + str(n)
else: file = self.file + str(n) else: file = self.file + str(n)
if self.panflag: if self.panflag:
self.ztheta = self.ztheta_start + \ self.ztheta = self.ztheta_start + \
fraction*(self.ztheta_stop - self.ztheta_start) fraction*(self.ztheta_stop - self.ztheta_start)
self.azphi = self.azphi_start + \ self.azphi = self.azphi_start + \
fraction*(self.azphi_stop - self.azphi_start) fraction*(self.azphi_stop - self.azphi_start)
self.scale = self.scale_start + \ self.scale = self.scale_start + \
fraction*(self.scale_stop - self.scale_start) fraction*(self.scale_stop - self.scale_start)
scaleflag = 0 scaleflag = 0
if n == nstart or self.panflag: scaleflag = 1 if n == nstart or self.panflag: scaleflag = 1
self.single(file,box,atoms,bonds,tris,lines,scaleflag) self.single(file,box,atoms,bonds,tris,lines,scaleflag)
print n, print n,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
print "\n%d images" % ncount print "\n%d images" % ncount
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def label(self,x,y,font,point,color,text): def label(self,x,y,font,point,color,text):
@ -334,11 +334,11 @@ class svg:
def nolabel(self): def nolabel(self):
self.labels = [] self.labels = []
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def single(self,file,box,atoms,bonds,tris,lines,scaleflag): def single(self,file,box,atoms,bonds,tris,lines,scaleflag):
matrix = rotation_matrix('x',-self.ztheta,'z',270.0-self.azphi) matrix = rotation_matrix('x',-self.ztheta,'z',270.0-self.azphi)
if scaleflag: if scaleflag:
self.factor = self.xpixels*self.scale / (1.6*self.distance) self.factor = self.xpixels*self.scale / (1.6*self.distance)
@ -359,31 +359,31 @@ class svg:
tri[0] = 1 tri[0] = 1
newtri = self.transform(tri,matrix) newtri = self.transform(tri,matrix)
olist.append(newtri) olist.append(newtri)
bound = 0.25 * self.distance bound = 0.25 * self.distance
for bond in bonds: for bond in bonds:
newbond = [2,bond[1]] newbond = [2,bond[1]]
dx = bond[5] - bond[2] dx = bond[5] - bond[2]
dy = bond[6] - bond[3] dy = bond[6] - bond[3]
dz = bond[7] - bond[4] dz = bond[7] - bond[4]
r = sqrt(dx*dx+dy*dy+dz*dz) r = sqrt(dx*dx+dy*dy+dz*dz)
if not r: r = 1 if not r: r = 1
rad = self.vizinfo.arad[int(bond[9])] rad = self.vizinfo.arad[int(bond[9])]
newbond.append(bond[2] + (r/r - rad/r) * dx) newbond.append(bond[2] + (r/r - rad/r) * dx)
newbond.append(bond[3] + (r/r - rad/r) * dy) newbond.append(bond[3] + (r/r - rad/r) * dy)
newbond.append(bond[4] + (r/r - rad/r) * dz) newbond.append(bond[4] + (r/r - rad/r) * dz)
# cut off second side of bond # cut off second side of bond
dx = bond[2] - bond[5] dx = bond[2] - bond[5]
dy = bond[3] - bond[6] dy = bond[3] - bond[6]
dz = bond[4] - bond[7] dz = bond[4] - bond[7]
r = sqrt(dx*dx+dy*dy+dz*dz) r = sqrt(dx*dx+dy*dy+dz*dz)
if not r: r = 1 if not r: r = 1
rad = self.vizinfo.arad[int(bond[8])] rad = self.vizinfo.arad[int(bond[8])]
newbond.append(bond[5] + (r/r - rad/r) * dx) newbond.append(bond[5] + (r/r - rad/r) * dx)
newbond.append(bond[6] + (r/r - rad/r) * dy) newbond.append(bond[6] + (r/r - rad/r) * dy)
newbond.append(bond[7] + (r/r - rad/r) * dz) newbond.append(bond[7] + (r/r - rad/r) * dz)
if fabs(newbond[2]-newbond[5]) > bound or \ if fabs(newbond[2]-newbond[5]) > bound or \
fabs(newbond[3]-newbond[6]) > bound: continue fabs(newbond[3]-newbond[6]) > bound: continue
@ -391,7 +391,7 @@ class svg:
newbond = self.transform(newbond,matrix) newbond = self.transform(newbond,matrix)
if newbond[4] < newbond[7]: newbond[4] = newbond[7] if newbond[4] < newbond[7]: newbond[4] = newbond[7]
olist.append(newbond) olist.append(newbond)
for line in lines: for line in lines:
line[0] = 3 line[0] = 3
newline = self.transform(line,matrix) newline = self.transform(line,matrix)
@ -425,8 +425,8 @@ class svg:
# write SVG file # write SVG file
file += ".svg" file += ".svg"
f = open(file,"w") f = open(file,"w")
header = '<?xml version="1.0"?> <svg height="%s" width="%s" >' % \ header = '<?xml version="1.0"?> <svg height="%s" width="%s" >' % \
(self.ypixels,self.xpixels) (self.ypixels,self.xpixels)
header += '<g style="fill-opacity:1.0; stroke:black; stroke-width:0.001;">' header += '<g style="fill-opacity:1.0; stroke:black; stroke-width:0.001;">'
@ -437,15 +437,15 @@ class svg:
color += 'fill="rgb(%s,%s,%s)"/>' % \ color += 'fill="rgb(%s,%s,%s)"/>' % \
(self.bgcol[0]*255,self.bgcol[1]*255,self.bgcol[2]*255) (self.bgcol[0]*255,self.bgcol[1]*255,self.bgcol[2]*255)
print >>f,color print >>f,color
for element in olist: self.write(f,0,element) for element in olist: self.write(f,0,element)
for label in self.labels: self.write(f,1,label) for label in self.labels: self.write(f,1,label)
footer = "</g></svg>" footer = "</g></svg>"
print >> f,footer print >> f,footer
f.close() f.close()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# rotate with matrix # rotate with matrix
@ -476,9 +476,9 @@ class svg:
onew.append(matrix[0]*obj[5] + matrix[3]*obj[6] + matrix[6]*obj[7]) onew.append(matrix[0]*obj[5] + matrix[3]*obj[6] + matrix[6]*obj[7])
onew.append(matrix[1]*obj[5] + matrix[4]*obj[6] + matrix[7]*obj[7]) onew.append(matrix[1]*obj[5] + matrix[4]*obj[6] + matrix[7]*obj[7])
onew.append(matrix[2]*obj[5] + matrix[5]*obj[6] + matrix[8]*obj[7]) onew.append(matrix[2]*obj[5] + matrix[5]*obj[6] + matrix[8]*obj[7])
return onew return onew
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def convert(self,objlist): def convert(self,objlist):
@ -504,26 +504,26 @@ class svg:
obj[3] = yctr - factor*(obj[3] - offsety) obj[3] = yctr - factor*(obj[3] - offsety)
obj[5] = factor*(obj[5] - offsetx) + xctr obj[5] = factor*(obj[5] - offsetx) + xctr
obj[6] = yctr - factor*(obj[6] - offsety) obj[6] = yctr - factor*(obj[6] - offsety)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def write(self,f,flag,*args): def write(self,f,flag,*args):
if len(args): obj = args[0] if len(args): obj = args[0]
if flag == 0: if flag == 0:
if obj[0] == 0: # atom with its color and radius if obj[0] == 0: # atom with its color and radius
itype = int(obj[1]) itype = int(obj[1])
if itype > self.vizinfo.nacolor: if itype > self.vizinfo.nacolor:
raise StandardError,"atom type too big" raise StandardError,"atom type too big"
color = self.vizinfo.acolor[itype] color = self.vizinfo.acolor[itype]
rad = self.vizinfo.arad[itype] rad = self.vizinfo.arad[itype]
print >>f,'<circle cx="%s" cy="%s" r="%s" fill="rgb(%s,%s,%s)" stroke-width="%s" />' % \ print >>f,'<circle cx="%s" cy="%s" r="%s" fill="rgb(%s,%s,%s)" stroke-width="%s" />' % \
(obj[2],obj[3],rad*self.factor, (obj[2],obj[3],rad*self.factor,
color[0]*255,color[1]*255,color[2]*255,self.thick) color[0]*255,color[1]*255,color[2]*255,self.thick)
elif obj[0] == 1: # tri with its color (need to add fill type) elif obj[0] == 1: # tri with its color (need to add fill type)
itype = int(obj[1]) itype = int(obj[1])
if itype > self.vizinfo.ntcolor: if itype > self.vizinfo.ntcolor:
raise StandardError,"tri type too big" raise StandardError,"tri type too big"
color = self.vizinfo.tcolor[itype] color = self.vizinfo.tcolor[itype]
print >>f,'<polygon points= "%s,%s %s,%s %s,%s" fill="rgb(%s,%s,%s)" stroke="black" stroke-width="0.01" />' % \ print >>f,'<polygon points= "%s,%s %s,%s %s,%s" fill="rgb(%s,%s,%s)" stroke="black" stroke-width="0.01" />' % \
@ -532,17 +532,17 @@ class svg:
elif obj[0] == 2: # bond with its color and thickness elif obj[0] == 2: # bond with its color and thickness
itype = int(obj[1]) itype = int(obj[1])
if itype > self.vizinfo.nbcolor: if itype > self.vizinfo.nbcolor:
raise StandardError,"bond type too big" raise StandardError,"bond type too big"
color = self.vizinfo.bcolor[itype] color = self.vizinfo.bcolor[itype]
thick = self.vizinfo.brad[itype] thick = self.vizinfo.brad[itype]
print >>f,'<line x1="%s" y1="%s" x2="%s" y2="%s" stroke="rgb(%s,%s,%s)" stroke-width="%s" />' % \ print >>f,'<line x1="%s" y1="%s" x2="%s" y2="%s" stroke="rgb(%s,%s,%s)" stroke-width="%s" />' % \
(obj[2],obj[3],obj[5],obj[6], (obj[2],obj[3],obj[5],obj[6],
color[0]*255,color[1]*255,color[2]*255,thick*self.factor) color[0]*255,color[1]*255,color[2]*255,thick*self.factor)
elif obj[0] == 3: # line with its color and thickness elif obj[0] == 3: # line with its color and thickness
itype = int(obj[1]) itype = int(obj[1])
if itype > self.vizinfo.nlcolor: if itype > self.vizinfo.nlcolor:
raise StandardError,"line type too big" raise StandardError,"line type too big"
color = self.vizinfo.lcolor[itype] color = self.vizinfo.lcolor[itype]
thick = self.vizinfo.lrad[itype] thick = self.vizinfo.lrad[itype]
@ -564,56 +564,56 @@ class svg:
print >>f,'<text x="%s" y="%s" font-size="%s" font-family="%s" stroke="rgb(%s,%s,%s)" fill="rgb(%s,%s,%s"> %s </text>' % \ print >>f,'<text x="%s" y="%s" font-size="%s" font-family="%s" stroke="rgb(%s,%s,%s)" fill="rgb(%s,%s,%s"> %s </text>' % \
(x,y,obj[3],obj[2],color[0]*255,color[1]*255,color[2]*255, (x,y,obj[3],obj[2],color[0]*255,color[1]*255,color[2]*255,
color[0]*255,color[1]*255,color[2]*255,obj[5]) color[0]*255,color[1]*255,color[2]*255,obj[5])
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def adef(self): def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop") self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45) self.vizinfo.setradii("atom",range(100),0.45)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bdef(self): def bdef(self):
self.vizinfo.setcolors("bond",range(100),"loop") self.vizinfo.setcolors("bond",range(100),"loop")
self.vizinfo.setradii("bond",range(100),0.25) self.vizinfo.setradii("bond",range(100),0.25)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tdef(self): def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop") self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0) self.vizinfo.setfills("tri",range(100),0)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def ldef(self): def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop") self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25) self.vizinfo.setradii("line",range(100),0.25)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def acol(self,atypes,colors): def acol(self,atypes,colors):
self.vizinfo.setcolors("atom",atypes,colors) self.vizinfo.setcolors("atom",atypes,colors)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def arad(self,atypes,radii): def arad(self,atypes,radii):
self.vizinfo.setradii("atom",atypes,radii) self.vizinfo.setradii("atom",atypes,radii)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def bcol(self,btypes,colors): def bcol(self,btypes,colors):
self.vizinfo.setcolors("bond",btypes,colors) self.vizinfo.setcolors("bond",btypes,colors)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def brad(self,btypes,radii): def brad(self,btypes,radii):
self.vizinfo.setradii("bond",btypes,radii) self.vizinfo.setradii("bond",btypes,radii)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tcol(self,ttypes,colors): def tcol(self,ttypes,colors):
self.vizinfo.setcolors("tri",ttypes,colors) self.vizinfo.setcolors("tri",ttypes,colors)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def tfill(self,ttypes,flags): def tfill(self,ttypes,flags):
@ -696,9 +696,9 @@ def rotation_matrix(coord1,angle1,coord2,angle2):
a33 = 1.0 a33 = 1.0
a12 = a22 = c1 a12 = a22 = c1
a12 = s1; a21 = -s1 a12 = s1; a21 = -s1
# 2nd rotation matrix # 2nd rotation matrix
b11 = b12 = b13 = b21 = b22 = b23 = b31 = b32 = b33 = 0.0 b11 = b12 = b13 = b21 = b22 = b23 = b31 = b32 = b33 = 0.0
if coord2 == 'x': if coord2 == 'x':
b11 = 1.0 b11 = 1.0
@ -712,23 +712,23 @@ def rotation_matrix(coord1,angle1,coord2,angle2):
b33 = 1.0 b33 = 1.0
b11 = b22 = c2 b11 = b22 = c2
b12 = s2; b21 = -s2 b12 = s2; b21 = -s2
# full matrix c = b*a # full matrix c = b*a
c11 = b11*a11 + b12*a21 + b13*a31 c11 = b11*a11 + b12*a21 + b13*a31
c12 = b11*a12 + b12*a22 + b13*a32 c12 = b11*a12 + b12*a22 + b13*a32
c13 = b11*a13 + b12*a23 + b13*a33 c13 = b11*a13 + b12*a23 + b13*a33
c21 = b21*a11 + b22*a21 + b23*a31 c21 = b21*a11 + b22*a21 + b23*a31
c22 = b21*a12 + b22*a22 + b23*a32 c22 = b21*a12 + b22*a22 + b23*a32
c23 = b21*a13 + b22*a23 + b23*a33 c23 = b21*a13 + b22*a23 + b23*a33
c31 = b31*a11 + b32*a21 + b33*a31 c31 = b31*a11 + b32*a21 + b33*a31
c32 = b31*a12 + b32*a22 + b33*a32 c32 = b31*a12 + b32*a22 + b33*a32
c33 = b31*a13 + b32*a23 + b33*a33 c33 = b31*a13 + b32*a23 + b33*a33
# form rotation matrix # form rotation matrix
matrix = (c11,c12,c13,c21,c22,c23,c31,c32,c33) matrix = (c11,c12,c13,c21,c22,c23,c31,c32,c33)
return matrix return matrix

46
src/tdump.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# tdump tool # tdump tool
@ -12,14 +12,14 @@ oneline = "Read dump files with triangle info"
docstr = """ docstr = """
t = tdump("dump.one") read in one or more dump files t = tdump("dump.one") read in one or more dump files
t = tdump("dump.1 dump.2.gz") can be gzipped t = tdump("dump.1 dump.2.gz") can be gzipped
t = tdump("dump.*") wildcard expands to multiple files t = tdump("dump.*") wildcard expands to multiple files
t = tdump("dump.*",0) two args = store filenames, but don't read t = tdump("dump.*",0) two args = store filenames, but don't read
incomplete and duplicate snapshots are deleted incomplete and duplicate snapshots are deleted
no column name assignment is performed no column name assignment is performed
time = t.next() read next snapshot from dump files time = t.next() read next snapshot from dump files
used with 2-argument constructor to allow reading snapshots one-at-a-time used with 2-argument constructor to allow reading snapshots one-at-a-time
snapshot will be skipped only if another snapshot has same time stamp snapshot will be skipped only if another snapshot has same time stamp
@ -43,7 +43,7 @@ time,box,atoms,bonds,tris,lines = t.viz(index) return list of viz objects
id,type are from associated atom id,type are from associated atom
lines = NULL lines = NULL
t.owrap(...) wrap tris to same image as their atoms t.owrap(...) wrap tris to same image as their atoms
owrap() is called by dump tool's owrap() owrap() is called by dump tool's owrap()
useful for wrapping all molecule's atoms/tris the same so it is contiguous useful for wrapping all molecule's atoms/tris the same so it is contiguous
@ -101,7 +101,7 @@ class tdump:
for word in words: self.flist += glob.glob(word) for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1: if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no ldump file specified" raise StandardError,"no ldump file specified"
if len(list) == 1: if len(list) == 1:
self.increment = 0 self.increment = 0
self.read_all() self.read_all()
@ -156,15 +156,15 @@ class tdump:
snap = self.read_snapshot(f) snap = self.read_snapshot(f)
if not snap: if not snap:
self.nextfile += 1 self.nextfile += 1
if self.nextfile == len(self.flist): return -1 if self.nextfile == len(self.flist): return -1
f.close() f.close()
self.eof = 0 self.eof = 0
continue continue
self.eof = f.tell() self.eof = f.tell()
f.close() f.close()
try: try:
self.findtime(snap.time) self.findtime(snap.time)
continue continue
except: break except: break
self.snaps.append(snap) self.snaps.append(snap)
@ -176,7 +176,7 @@ class tdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read a single snapshot from file f # read a single snapshot from file f
# return snapshot or 0 if failed # return snapshot or 0 if failed
def read_snapshot(self,f): def read_snapshot(self,f):
try: try:
snap = Snap() snap = Snap()
@ -217,7 +217,7 @@ class tdump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# map atom column names # map atom column names
def map(self,*pairs): def map(self,*pairs):
if len(pairs) % 2 != 0: if len(pairs) % 2 != 0:
raise StandardError, "tdump map() requires pairs of mappings" raise StandardError, "tdump map() requires pairs of mappings"
@ -248,7 +248,7 @@ class tdump:
return 0 return 0
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def findtime(self,n): def findtime(self,n):
for i in xrange(self.nsnaps): for i in xrange(self.nsnaps):
if self.snaps[i].time == n: return i if self.snaps[i].time == n: return i
@ -264,7 +264,7 @@ class tdump:
del self.snaps[i] del self.snaps[i]
else: else:
i += 1 i += 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# return list of lines to viz for snapshot isnap # return list of lines to viz for snapshot isnap
# if called with flag, then index is timestep, so convert to snapshot index # if called with flag, then index is timestep, so convert to snapshot index
@ -295,9 +295,9 @@ class tdump:
corner3y = self.names["corner3y"] corner3y = self.names["corner3y"]
corner3z = self.names["corner3z"] corner3z = self.names["corner3z"]
# create line list from id,type,corner1x,...corner3z # create tris list from id,type,corner1x,...corner3z
# don't add line if all 4 values are 0 since not a line # don't add tri if all 4 values are 0 since not a line
tris = [] tris = []
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
atom = snap.atoms[i] atom = snap.atoms[i]
@ -334,7 +334,7 @@ class tdump:
# idump = index of my line I in dump's atoms # idump = index of my line I in dump's atoms
# jdump = atom J in dump's atoms that atom I was owrapped on # jdump = atom J in dump's atoms that atom I was owrapped on
# delx,dely = offset applied to atom I and thus to line I # delx,dely = offset applied to atom I and thus to line I
for i in xrange(snap.natoms): for i in xrange(snap.natoms):
tag = atoms[i][id] tag = atoms[i][id]
idump = idsdump[tag] idump = idsdump[tag]
@ -366,20 +366,20 @@ def normal(x,y,z):
v1[0] = y[0] - x[0] v1[0] = y[0] - x[0]
v1[1] = y[1] - x[1] v1[1] = y[1] - x[1]
v1[2] = y[2] - x[2] v1[2] = y[2] - x[2]
v2 = 3*[0] v2 = 3*[0]
v2[0] = z[0] - y[0] v2[0] = z[0] - y[0]
v2[1] = z[1] - y[1] v2[1] = z[1] - y[1]
v2[2] = z[2] - y[2] v2[2] = z[2] - y[2]
n = 3*[0] n = 3*[0]
n[0] = v1[1]*v2[2] - v1[2]*v2[1] n[0] = v1[1]*v2[2] - v1[2]*v2[1]
n[1] = v1[2]*v2[0] - v1[0]*v2[2] n[1] = v1[2]*v2[0] - v1[0]*v2[2]
n[2] = v1[0]*v2[1] - v1[1]*v2[0] n[2] = v1[0]*v2[1] - v1[1]*v2[0]
length = sqrt(n[0]*n[0] + n[1]*n[1] + n[2]*n[2]) length = sqrt(n[0]*n[0] + n[1]*n[1] + n[2]*n[2])
n[0] /= length n[0] /= length
n[1] /= length n[1] /= length
n[2] /= length n[2] /= length
return n return n

82
src/vcr.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# vcr tool # vcr tool
@ -16,26 +16,26 @@ v.add(gl) add a gl window to vcr GUI
Actions (same as GUI widgets): Actions (same as GUI widgets):
v.first() go to first frame v.first() go to first frame
v.prev() go to previous frame v.prev() go to previous frame
v.back() play backwards from current frame to start v.back() play backwards from current frame to start
v.stop() stop on current frame v.stop() stop on current frame
v.play() play from current frame to end v.play() play from current frame to end
v.next() go to next frame v.next() go to next frame
v.last() go to last frame v.last() go to last frame
v.frame(31) set frame slider v.frame(31) set frame slider
v.delay(0.4) set delay slider v.delay(0.4) set delay slider
v.q(5) set quality slider v.q(5) set quality slider
v.xaxis() view scene from x axis v.xaxis() view scene from x axis
v.yaxis() view scene from y axis v.yaxis() view scene from y axis
v.zaxis() view scene from z axis v.zaxis() view scene from z axis
v.box() toggle bounding box v.box() toggle bounding box
v.axis() toggle display of xyz axes v.axis() toggle display of xyz axes
v.norm() recenter and resize the view v.norm() recenter and resize the view
v.ortho() toggle ortho/perspective button v.ortho() toggle ortho/perspective button
v.reload() reload all frames from gl viewer data files v.reload() reload all frames from gl viewer data files
v.clipxlo(0.2) clip scene at x lo fraction of box v.clipxlo(0.2) clip scene at x lo fraction of box
v.clipxhi(1.0) clip at x hi v.clipxhi(1.0) clip at x hi
@ -44,9 +44,9 @@ v.clipyhi(1.0)
v.clipzlo(0.2) clip in z v.clipzlo(0.2) clip in z
v.clipzhi(1.0) v.clipzhi(1.0)
v.save() save current scene to file.png v.save() save current scene to file.png
v.file("image") set filename v.file("image") set filename
v.saveall() toggle save-all checkbox v.saveall() toggle save-all checkbox
""" """
# History # History
@ -108,7 +108,7 @@ class vcr:
Button(frame1,text=">",command=self.next).pack(side=LEFT) Button(frame1,text=">",command=self.next).pack(side=LEFT)
Button(frame1,text=">>",command=self.last).pack(side=LEFT) Button(frame1,text=">>",command=self.last).pack(side=LEFT)
frame1.pack() frame1.pack()
frame2 = Frame(root) frame2 = Frame(root)
self.slider_frame = Scale(frame2,from_=0,to=self.nframes-1, self.slider_frame = Scale(frame2,from_=0,to=self.nframes-1,
command=self.frame,orient=HORIZONTAL, command=self.frame,orient=HORIZONTAL,
@ -121,7 +121,7 @@ class vcr:
command=self.delay,orient=HORIZONTAL, command=self.delay,orient=HORIZONTAL,
label=" Delay") label=" Delay")
self.slider_frame.pack(side=LEFT) self.slider_frame.pack(side=LEFT)
self.slider_quality.pack(side=LEFT) self.slider_quality.pack(side=LEFT)
self.slider_delay.pack(side=LEFT) self.slider_delay.pack(side=LEFT)
frame2.pack() frame2.pack()
@ -177,7 +177,7 @@ class vcr:
Button(frame6,text="Save As:",command=self.save).pack(side=LEFT) Button(frame6,text="Save As:",command=self.save).pack(side=LEFT)
self.entry_file = Entry(frame6,width = 16) self.entry_file = Entry(frame6,width = 16)
self.entry_file.insert(0,"image") self.entry_file.insert(0,"image")
self.entry_file.pack(side=LEFT) self.entry_file.pack(side=LEFT)
self.button_save = Checkbutton(frame6,text="SaveAll",command=self.saveall) self.button_save = Checkbutton(frame6,text="SaveAll",command=self.saveall)
self.button_save.pack(side=LEFT) self.button_save.pack(side=LEFT)
frame6.pack() frame6.pack()
@ -197,7 +197,7 @@ class vcr:
frame8.pack() frame8.pack()
# display 1st image # display 1st image
self.index = 0 self.index = 0
self.display() self.display()
@ -219,25 +219,25 @@ class vcr:
def last(self): def last(self):
self.index = self.nframes - 1 self.index = self.nframes - 1
self.slider_frame.set(self.index) self.slider_frame.set(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def next(self): def next(self):
if self.index < self.nframes - 1: if self.index < self.nframes - 1:
self.index += 1 self.index += 1
self.slider_frame.set(self.index) self.slider_frame.set(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def previous(self): def previous(self):
if self.index > 0: if self.index > 0:
self.index -= 1 self.index -= 1
self.slider_frame.set(self.index) self.slider_frame.set(self.index)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# play backward loop # play backward loop
# disable GL caching while animating # disable GL caching while animating
def back(self): def back(self):
if self.loop_flag != 0: return if self.loop_flag != 0: return
self.loop_flag = -1 self.loop_flag = -1
@ -248,7 +248,7 @@ class vcr:
self.tkroot.update() self.tkroot.update()
if self.saveflag: self.saveloop(0) if self.saveflag: self.saveloop(0)
self.tkroot.after(self.delay_msec,self.loop) self.tkroot.after(self.delay_msec,self.loop)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# play forward loop # play forward loop
# disable GL caching while animating # disable GL caching while animating
@ -271,11 +271,11 @@ class vcr:
def stop(self): def stop(self):
self.loop_flag = 0 self.loop_flag = 0
for view in self.viewlist: view.cache = 1 for view in self.viewlist: view.cache = 1
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# loop forward or back until end of animation # loop forward or back until end of animation
# if save flag is set, change file name and save snapshots # if save flag is set, change file name and save snapshots
def loop(self): def loop(self):
if self.loop_flag == 1 and self.index == self.nframes - 1: if self.loop_flag == 1 and self.index == self.nframes - 1:
self.loop_flag = 0 self.loop_flag = 0
@ -292,7 +292,7 @@ class vcr:
# since slider_frame already called it # since slider_frame already called it
# but seems to be necessary before GL save() saves window to file # but seems to be necessary before GL save() saves window to file
# else get previous image saved into file at each frame # else get previous image saved into file at each frame
if self.saveflag: if self.saveflag:
for view in self.viewlist: time,natoms = view.display(self.index) for view in self.viewlist: time,natoms = view.display(self.index)
self.saveloop(1) self.saveloop(1)
@ -309,7 +309,7 @@ class vcr:
def frame(self,value): def frame(self,value):
self.index = int(value) self.index = int(value)
self.display() self.display()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def delay(self,value): def delay(self,value):
@ -357,7 +357,7 @@ class vcr:
else: else:
self.boxflag = 1 self.boxflag = 1
for view in self.viewlist: view.box(1) for view in self.viewlist: view.box(1)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def axis(self): def axis(self):
@ -367,7 +367,7 @@ class vcr:
else: else:
self.axisflag = 1 self.axisflag = 1
for view in self.viewlist: view.axis(1) for view in self.viewlist: view.axis(1)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def recenter(self): def recenter(self):
@ -386,7 +386,7 @@ class vcr:
self.orthoflag = 1 self.orthoflag = 1
self.button_ortho.config(text="Persp") self.button_ortho.config(text="Persp")
for view in self.viewlist: view.ortho(1) for view in self.viewlist: view.ortho(1)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def reload(self): def reload(self):
@ -449,7 +449,7 @@ class vcr:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set filename for saving # set filename for saving
def file(self,newtext): def file(self,newtext):
oldtext = self.entry_file.get() oldtext = self.entry_file.get()
self.entry_file.delete(0,len(oldtext)) self.entry_file.delete(0,len(oldtext))
@ -457,7 +457,7 @@ class vcr:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# toggle save all checkbox # toggle save all checkbox
def saveall(self): def saveall(self):
if self.saveflag: if self.saveflag:
self.saveflag = 0 self.saveflag = 0
@ -465,11 +465,11 @@ class vcr:
else: else:
self.saveflag = 1 self.saveflag = 1
self.button_save.select() self.button_save.select()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# save current image to file # save current image to file
# if multiple windows change filenames to file.0.png, file.1.png, etc # if multiple windows change filenames to file.0.png, file.1.png, etc
def save(self): def save(self):
file = self.entry_file.get() file = self.entry_file.get()
if len(self.viewlist) == 1: if len(self.viewlist) == 1:
@ -485,7 +485,7 @@ class vcr:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# save images when in a play/back loop # save images when in a play/back loop
# flag 0 = first save, flag 1 = continuing save, flag -1 = stop # flag 0 = first save, flag 1 = continuing save, flag -1 = stop
def saveloop(self,flag): def saveloop(self,flag):
if flag == -1: if flag == -1:
self.file(self.fileroot) self.file(self.fileroot)
@ -502,7 +502,7 @@ class vcr:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# display index frame and set status strings # display index frame and set status strings
def display(self): def display(self):
for view in self.viewlist: time,natoms = view.display(self.index) for view in self.viewlist: time,natoms = view.display(self.index)
self.label_frame.config(text="Frame: %d" % self.index) self.label_frame.config(text="Frame: %d" % self.index)

28
src/vec.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# vec tool # vec tool
@ -17,12 +17,12 @@ v = vec(array) array = list of numeric vectors
skip blank lines and lines that start with non-numeric characters skip blank lines and lines that start with non-numeric characters
example array with 2 vecs = [[1,2,3,4,5], [10,20,30,40,50]] example array with 2 vecs = [[1,2,3,4,5], [10,20,30,40,50]]
assigns names = "col1", "col2", etc assigns names = "col1", "col2", etc
nvec = v.nvec # of vectors nvec = v.nvec # of vectors
nlen = v.nlen lengths of vectors nlen = v.nlen lengths of vectors
names = v.names list of vector names names = v.names list of vector names
x,y,... = l.get(1,"col2",...) return one or more vectors of values x,y,... = l.get(1,"col2",...) return one or more vectors of values
l.write("file.txt") write all vectors to a file l.write("file.txt") write all vectors to a file
l.write("file.txt","col1",7,...) write listed vectors to a file l.write("file.txt","col1",7,...) write listed vectors to a file
get and write allow abbreviated (uniquely) vector names or digits (1-Nvec) get and write allow abbreviated (uniquely) vector names or digits (1-Nvec)
@ -52,7 +52,7 @@ class vec:
def __init__(self,data): def __init__(self,data):
self.data = [] self.data = []
if type(data) == types.StringType: if type(data) == types.StringType:
lines = open(data,'r').readlines() lines = open(data,'r').readlines()
for line in lines: for line in lines:
@ -69,7 +69,7 @@ class vec:
self.data.append(map(float,values)) self.data.append(map(float,values))
else: else:
raise StandardError,"invalid argument to vec" raise StandardError,"invalid argument to vec"
if len(self.data) == 0: if len(self.data) == 0:
self.nlen = self.nvec = 0 self.nlen = self.nvec = 0
else: else:
@ -85,7 +85,7 @@ class vec:
self.ptr[self.names[i]] = i self.ptr[self.names[i]] = i
print "read %d vectors of length %d" % (self.nvec,self.nlen) print "read %d vectors of length %d" % (self.nvec,self.nlen)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def get(self,*keys): def get(self,*keys):
@ -99,9 +99,9 @@ class vec:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:
@ -127,9 +127,9 @@ class vec:
else: else:
count = 0 count = 0
for i in range(self.nvec): for i in range(self.nvec):
if self.names[i].find(key) == 0: if self.names[i].find(key) == 0:
count += 1 count += 1
index = i index = i
if count == 1: if count == 1:
map.append(index) map.append(index)
else: else:

28
src/vizinfo.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# vizinfo class, not a top-level Pizza.py tool # vizinfo class, not a top-level Pizza.py tool
@ -25,7 +25,7 @@ import types
class vizinfo: class vizinfo:
""" """
Information holder for Pizza.py visualization tools Information holder for Pizza.py visualization tools
acolor,bcolor,tcolor,lcolor = RGB values for each atom/bond/tri/line type acolor,bcolor,tcolor,lcolor = RGB values for each atom/bond/tri/line type
arad = radius of each atom type arad = radius of each atom type
brad,lrad = thickness of each bond/line type brad,lrad = thickness of each bond/line type
@ -41,7 +41,7 @@ class vizinfo:
setfill() = set triangle fill factor setfill() = set triangle fill factor
extend() = grow an array extend() = grow an array
""" """
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self): def __init__(self):
@ -57,15 +57,15 @@ class vizinfo:
self.nbcolor = self.nbrad = 0 self.nbcolor = self.nbrad = 0
self.ntcolor = self.ntfill = 0 self.ntcolor = self.ntfill = 0
self.nlcolor = self.nlrad = 0 self.nlcolor = self.nlrad = 0
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set color RGB for which = atoms, bonds, triangles # set color RGB for which = atoms, bonds, triangles
def setcolors(self,which,ids,rgbs): def setcolors(self,which,ids,rgbs):
# convert args into lists if single values # convert args into lists if single values
# if arg = 0, convert to full-range list # if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0: if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.nacolor) if which == "atom": ids = range(self.nacolor)
if which == "bond": ids = range(self.nbcolor) if which == "bond": ids = range(self.nbcolor)
@ -101,11 +101,11 @@ class vizinfo:
if max(ids) > self.nlcolor: if max(ids) > self.nlcolor:
self.nlcolor = self.extend(self.lcolor,max(ids)) self.nlcolor = self.extend(self.lcolor,max(ids))
self.nlcolor = self.extend(self.lrad,max(ids)) self.nlcolor = self.extend(self.lrad,max(ids))
# set color for each type # set color for each type
# if list lengths match, set directly, else interpolate # if list lengths match, set directly, else interpolate
# convert final color from 0-255 to 0.0-1.0 # convert final color from 0-255 to 0.0-1.0
ntypes = len(ids) ntypes = len(ids)
nrgbs = len(rgbs) nrgbs = len(rgbs)
@ -135,7 +135,7 @@ class vizinfo:
if which == "bond": self.bcolor[id] = color if which == "bond": self.bcolor[id] = color
if which == "tri": self.tcolor[id] = color if which == "tri": self.tcolor[id] = color
if which == "line": self.lcolor[id] = color if which == "line": self.lcolor[id] = color
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set radii for which = atoms, bonds, lines # set radii for which = atoms, bonds, lines
@ -143,7 +143,7 @@ class vizinfo:
# convert args into lists if single values # convert args into lists if single values
# if arg = 0, convert to full-range list # if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0: if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.narad) if which == "atom": ids = range(self.narad)
if which == "bond": ids = range(self.nbrad) if which == "bond": ids = range(self.nbrad)
@ -199,16 +199,16 @@ class vizinfo:
if which == "atom": self.arad[id] = rad if which == "atom": self.arad[id] = rad
if which == "bond": self.brad[id] = rad if which == "bond": self.brad[id] = rad
if which == "line": self.lrad[id] = rad if which == "line": self.lrad[id] = rad
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# set triangle fill style # set triangle fill style
# 0 = fill only, 1 = line only, 2 = fill and line # 0 = fill only, 1 = line only, 2 = fill and line
def setfills(self,which,ids,fills): def setfills(self,which,ids,fills):
# convert args into lists if single values # convert args into lists if single values
# if arg = 0, convert to full-range list # if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0: if type(ids) is types.IntType and ids == 0:
ids = range(self.ntfill) ids = range(self.ntfill)
if type(ids) is not types.ListType and type(ids) is not types.TupleType: if type(ids) is not types.ListType and type(ids) is not types.TupleType:
@ -237,7 +237,7 @@ class vizinfo:
for i in xrange(len(ids)): self.tfill[ids[i]] = int(fills[i]) for i in xrange(len(ids)): self.tfill[ids[i]] = int(fills[i])
else: else:
for id in ids: self.tfill[id] = int(fills[0]) for id in ids: self.tfill[id] = int(fills[0])
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def extend(self,array,n): def extend(self,array,n):

42
src/vmd.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# vmd tool # vmd tool
@ -17,24 +17,24 @@
oneline = "Control VMD from python" oneline = "Control VMD from python"
docstr = """ docstr = """
v = vmd() start up VMD v = vmd() start up VMD
v.stop() shut down VMD instance v.stop() shut down VMD instance
v.clear() delete all visualizations v.clear() delete all visualizations
v.rep(style) set default representation style. One of v.rep(style) set default representation style. One of
(Lines|VDW|Licorice|DynamicBonds|Points|CPK) (Lines|VDW|Licorice|DynamicBonds|Points|CPK)
v.new(file[,type]) load new file (default file type 'lammpstrj') v.new(file[,type]) load new file (default file type 'lammpstrj')
v.data(file[,atomstyle]) load new data file (default atom style 'full') v.data(file[,atomstyle]) load new data file (default atom style 'full')
v.replace(file[,type]) replace current frames with new file v.replace(file[,type]) replace current frames with new file
v.append(file[,type]) append file to current frame(s) v.append(file[,type]) append file to current frame(s)
v.set(snap,x,y,z,(True|False)) set coordinates from a pizza.py snapshot to new or current frame v.set(snap,x,y,z,(True|False)) set coordinates from a pizza.py snapshot to new or current frame
v.frame(frame) set current frame v.frame(frame) set current frame
v.flush() flush pending input to VMD and update GUI v.flush() flush pending input to VMD and update GUI
v.read(file) read Tcl script file (e.g. saved state) v.read(file) read Tcl script file (e.g. saved state)
v.enter() enter interactive shell v.enter() enter interactive shell
v.debug([True|False]) display generated VMD script commands? v.debug([True|False]) display generated VMD script commands?
""" """
# History # History
@ -55,7 +55,7 @@ try: from DEFAULTS import PIZZA_VMDARCH
except: PIZZA_VMDARCH = "LINUX" except: PIZZA_VMDARCH = "LINUX"
try: import pexpect try: import pexpect
except: except:
print "pexpect from http://pypi.python.org/pypi/pexpect", \ print "pexpect from http://pypi.python.org/pypi/pexpect", \
"is required for vmd tool" "is required for vmd tool"
raise raise
@ -63,7 +63,7 @@ except:
# Class definition # Class definition
class vmd: class vmd:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self): def __init__(self):
@ -95,7 +95,7 @@ class vmd:
# open pipe to vmd and wait until we have a prompt # open pipe to vmd and wait until we have a prompt
self.VMD = pexpect.spawn(self.vmdexe) self.VMD = pexpect.spawn(self.vmdexe)
self.VMD.expect('vmd >') self.VMD.expect('vmd >')
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# post command to vmd and wait until the prompt returns. # post command to vmd and wait until the prompt returns.
def __call__(self,command): def __call__(self,command):
@ -105,7 +105,7 @@ class vmd:
if self.debugme: if self.debugme:
print "call+result:"+self.VMD.before print "call+result:"+self.VMD.before
return return
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# exit VMD # exit VMD
def stop(self): def stop(self):
@ -190,7 +190,7 @@ class vmd:
self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all') self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all')
self.__call__('foreach mol [molinfo list] { molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}') self.__call__('foreach mol [molinfo list] { molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}')
self.flush() self.flush()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# replace all frames of a molecule with those from a given file # replace all frames of a molecule with those from a given file
def update(self,filename,filetype='lammpstrj'): def update(self,filename,filetype='lammpstrj'):
@ -201,7 +201,7 @@ class vmd:
self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all') self.__call__('mol addfile ' + filename + ' mol $tmol type ' + filetype + ' waitfor all')
self.__call__('foreach mol [molinfo list] {molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}') self.__call__('foreach mol [molinfo list] {molinfo $mol set {center_matrix rotate_matrix scale_matrix global_matrix} $viewpoints($mol)}')
self.flush() self.flush()
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# add or overwrite coordinates with coordinates in a snapshot # add or overwrite coordinates with coordinates in a snapshot
def set(self,snap,x,y,z,append=True): def set(self,snap,x,y,z,append=True):

108
src/vtk.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# vtk tool # vtk tool
@ -11,13 +11,13 @@
oneline = "Convert LAMMPS snapshots to VTK format" oneline = "Convert LAMMPS snapshots to VTK format"
docstr = """ docstr = """
v = vtk(d) d = object containing atom coords (dump, data) v = vtk(d) d = object containing atom coords (dump, data)
v.one() write all snapshots to tmp.vtk v.one() write all snapshots to tmp.vtk
v.one("new") write all snapshots to new.vtk v.one("new") write all snapshots to new.vtk
v.many() write snapshots to tmp0000.vtk, tmp0001.vtk, etc v.many() write snapshots to tmp0000.vtk, tmp0001.vtk, etc
v.many("new") write snapshots to new0000.vtk, new0001.vtk, etc v.many("new") write snapshots to new0000.vtk, new0001.vtk, etc
v.single(N) write snapshot for timestep N to tmp.vtk v.single(N) write snapshot for timestep N to tmp.vtk
v.single(N,"file") write snapshot for timestep N to file.vtk v.single(N,"file") write snapshot for timestep N to file.vtk
surfaces in snapshot will be written to SURF1.vtk, SURF2.vtk, etc surfaces in snapshot will be written to SURF1.vtk, SURF2.vtk, etc
@ -39,12 +39,12 @@ import sys, re
# Class definition # Class definition
class vtk: class vtk:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def one(self,*args): def one(self,*args):
@ -59,16 +59,16 @@ class vtk:
sys.stdout.flush() sys.stdout.flush()
if len(tris): surface(tris) if len(tris): surface(tris)
allatoms = [] allatoms = []
for atom in atoms: for atom in atoms:
allatoms.append(atom) allatoms.append(atom)
while 1: while 1:
which,time,flag = self.data.iterator(flag) which,time,flag = self.data.iterator(flag)
if flag == -1: break if flag == -1: break
time,box,atoms,bonds,tris,lines = self.data.viz(which) time,box,atoms,bonds,tris,lines = self.data.viz(which)
for atom in atoms: allatoms.append(atom) for atom in atoms: allatoms.append(atom)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
@ -93,7 +93,7 @@ class vtk:
if surfflag == 0 and len(tris): if surfflag == 0 and len(tris):
surfflag = 1 surfflag = 1
surface(tris) surface(tris)
if n < 10: if n < 10:
file = root + "000" + str(n) + ".vtk" file = root + "000" + str(n) + ".vtk"
elif n < 100: elif n < 100:
@ -104,19 +104,19 @@ class vtk:
file = root + str(n) + ".vtk" file = root + str(n) + ".vtk"
particle(file,atoms) particle(file,atoms)
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
print "\nwrote %s snapshots in VTK format" % n print "\nwrote %s snapshots in VTK format" % n
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def manyGran(self,*args,**kwargs): def manyGran(self,*args,**kwargs):
# check whether to output or not # check whether to output or not
outputfl = True outputfl = True
if "output" in kwargs: outputfl = kwargs["output"] if "output" in kwargs: outputfl = kwargs["output"]
# read startIndex (offset for filename due to parallel processing) # read startIndex (offset for filename due to parallel processing)
startIndex = 0 startIndex = 0
fileNos = [] fileNos = []
@ -124,14 +124,14 @@ class vtk:
fileNos = kwargs["fileNos"] fileNos = kwargs["fileNos"]
else: else:
fileNos = range(len(self.data.snaps)) fileNos = range(len(self.data.snaps))
# output name # output name
if len(args) == 0: root = "tmp" if len(args) == 0: root = "tmp"
else: root = args[0] else: root = args[0]
surfflag = 0 surfflag = 0
n = flag = 0 n = flag = 0
# iterate over snaps # iterate over snaps
while 1: while 1:
which,time,flag = self.data.iterator(flag) which,time,flag = self.data.iterator(flag)
@ -143,14 +143,14 @@ class vtk:
yhi=self.data.snaps[n].yhi yhi=self.data.snaps[n].yhi
zlo=self.data.snaps[n].zlo zlo=self.data.snaps[n].zlo
zhi=self.data.snaps[n].zhi zhi=self.data.snaps[n].zhi
atoms=self.data.snaps[n].atoms atoms=self.data.snaps[n].atoms
names=self.data.names names=self.data.names
if surfflag == 0 and len(tris): if surfflag == 0 and len(tris):
surfflag = 1 surfflag = 1
surface(tris) surface(tris)
file, file_bb, file_walls = generateFilename(root,fileNos,n) file, file_bb, file_walls = generateFilename(root,fileNos,n)
boundingBox(file_bb,xlo,xhi,ylo,yhi,zlo,zhi) boundingBox(file_bb,xlo,xhi,ylo,yhi,zlo,zhi)
@ -158,11 +158,11 @@ class vtk:
try: nvalues = len(self.data.snaps[0].atoms[0]) try: nvalues = len(self.data.snaps[0].atoms[0])
except: nvalues = 0 except: nvalues = 0
particleGran(file,atoms,names,nvalues) particleGran(file,atoms,names,nvalues)
if outputfl: print time, if outputfl: print time,
if outputfl: sys.stdout.flush() if outputfl: sys.stdout.flush()
n += 1 n += 1
if outputfl: print "\nwrote %s granular snapshots in VTK format" % n if outputfl: print "\nwrote %s granular snapshots in VTK format" % n
# -------------------------------------------------------------------- # --------------------------------------------------------------------
@ -209,7 +209,7 @@ def generateFilename(root,fileNos,n):
def surface(tris): def surface(tris):
ntypes = tris[-1][1] ntypes = tris[-1][1]
for i in xrange(ntypes): for i in xrange(ntypes):
itype = i+1 itype = i+1
v = {} v = {}
@ -234,10 +234,10 @@ def surface(tris):
vinverse = {} vinverse = {}
for key in keys: for key in keys:
vinverse[v[key]] = key vinverse[v[key]] = key
filename = "SURF" + str(itype) + ".vtk" filename = "SURF" + str(itype) + ".vtk"
f = open(filename,"w") f = open(filename,"w")
print >>f,"# vtk DataFile Version 3.0" print >>f,"# vtk DataFile Version 3.0"
print >>f,"Generated by pizza.py" print >>f,"Generated by pizza.py"
print >>f,"ASCII" print >>f,"ASCII"
@ -267,7 +267,7 @@ def surface(tris):
def particle(file,atoms): def particle(file,atoms):
f = open(file,"w") f = open(file,"w")
print >>f,"# vtk DataFile Version 2.0" print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by pizza.py" print >>f,"Generated by pizza.py"
print >>f,"ASCII" print >>f,"ASCII"
@ -285,13 +285,13 @@ def particle(file,atoms):
itype = int(atom[1]) itype = int(atom[1])
print >>f,itype, print >>f,itype,
print >>f print >>f
f.close() f.close()
def boundingBox(file,xlo,xhi,ylo,yhi,zlo,zhi): def boundingBox(file,xlo,xhi,ylo,yhi,zlo,zhi):
f = open(file,"w") f = open(file,"w")
print >>f,"# vtk DataFile Version 2.0" print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by pizza.py" print >>f,"Generated by pizza.py"
print >>f,"ASCII" print >>f,"ASCII"
@ -311,14 +311,14 @@ def typestr(o):
def particleGran(file,atoms,names,n_values): def particleGran(file,atoms,names,n_values):
f = open(file,"w") f = open(file,"w")
# if no atoms are present # if no atoms are present
if atoms is None: if atoms is None:
atoms = [] atoms = []
# find indices of scalars and vectors # find indices of scalars and vectors
scalars, vectors = findScalarsAndVectors(names) scalars, vectors = findScalarsAndVectors(names)
# print head # print head
print >>f,"# vtk DataFile Version 2.0" print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by lpp.py" print >>f,"Generated by lpp.py"
@ -331,7 +331,7 @@ def particleGran(file,atoms,names,n_values):
for i in xrange(len(atoms)): for i in xrange(len(atoms)):
print >>f,1,i print >>f,1,i
print >>f,"POINT_DATA",len(atoms) print >>f,"POINT_DATA",len(atoms)
if len(atoms) == 0: if len(atoms) == 0:
print >> f print >> f
f.close() f.close()
@ -339,11 +339,11 @@ def particleGran(file,atoms,names,n_values):
# print VECTORS # print VECTORS
for key in vectors.keys(): for key in vectors.keys():
# don't print coodinates again # don't print coodinates again
if key == 'x': if key == 'x':
continue continue
vectortype = 'float' vectortype = 'float'
if atoms != []: if atoms != []:
vectortype = typestr(atoms[0][vectors[key]]) vectortype = typestr(atoms[0][vectors[key]])
@ -352,11 +352,11 @@ def particleGran(file,atoms,names,n_values):
else: vectortype = 'float' else: vectortype = 'float'
else: # if no atoms are present else: # if no atoms are present
pass pass
print >>f,"VECTORS",key,vectortype print >>f,"VECTORS",key,vectortype
for atom in atoms: for atom in atoms:
print >>f, atom[vectors[key]], atom[vectors[key]+1], atom[vectors[key]+2] print >>f, atom[vectors[key]], atom[vectors[key]+1], atom[vectors[key]+2]
# print SCALARS # print SCALARS
for key in scalars.keys(): for key in scalars.keys():
scalartype ='' scalartype =''
@ -367,30 +367,30 @@ def particleGran(file,atoms,names,n_values):
else: scalartype = 'int' else: scalartype = 'int'
else: # if no atoms are present else: # if no atoms are present
pass pass
print >>f,"SCALARS",key,scalartype,1 print >>f,"SCALARS",key,scalartype,1
print >>f,"LOOKUP_TABLE default" print >>f,"LOOKUP_TABLE default"
for atom in atoms: for atom in atoms:
print >>f, atom[scalars[key]] print >>f, atom[scalars[key]]
print >>f print >>f
f.close() f.close()
def findScalarsAndVectors(names): def findScalarsAndVectors(names):
vectors={} vectors={}
scalars={} scalars={}
# create reversed dictionary {position:name} # create reversed dictionary {position:name}
indices = {} indices = {}
for name in names: for name in names:
indices[names[name]]=name indices[names[name]]=name
# fill missing indices (occurrs e.g. if output is like vx vy vz fx fy fz vx vy vz) # fill missing indices (occurrs e.g. if output is like vx vy vz fx fy fz vx vy vz)
for i in xrange(max(indices)): for i in xrange(max(indices)):
if i not in indices: if i not in indices:
indices[i]="" indices[i]=""
# compile regexes to find vectors # compile regexes to find vectors
regvx = re.compile(".*x") regvx = re.compile(".*x")
regvy = re.compile(".*y") regvy = re.compile(".*y")
@ -398,53 +398,53 @@ def findScalarsAndVectors(names):
regf = re.compile("f_.*\[[0-9]+\]") regf = re.compile("f_.*\[[0-9]+\]")
regc = re.compile("c_.*\[[0-9]+\]") regc = re.compile("c_.*\[[0-9]+\]")
regv = re.compile("v_.*\[[0-9]+\]") regv = re.compile("v_.*\[[0-9]+\]")
# loop over all indices and look if their names represent a vector (if not: it's a scalar) # loop over all indices and look if their names represent a vector (if not: it's a scalar)
i = 0 i = 0
while i<= max(indices): while i<= max(indices):
if i+2 <= max(indices) and regvx.match(indices[i]) != None and regvy.match(indices[i+1]) != None and regvz.match(indices[i+2]) != None: if i+2 <= max(indices) and regvx.match(indices[i]) != None and regvy.match(indices[i+1]) != None and regvz.match(indices[i+2]) != None:
newname='' newname=''
if len(indices[i]) == 1: if len(indices[i]) == 1:
newname=indices[i] newname=indices[i]
else: else:
newname=indices[i][:-1] newname=indices[i][:-1]
vectors[newname]=i vectors[newname]=i
i+=3 i+=3
continue continue
if regf.match(indices[i]) != None or regc.match(indices[i]) != None or regv.match(indices[i]) != None: if regf.match(indices[i]) != None or regc.match(indices[i]) != None or regv.match(indices[i]) != None:
name = indices[i] name = indices[i]
number = int( name.split('[')[1].split(']')[0] ) number = int( name.split('[')[1].split(']')[0] )
nextName = name.split('[')[0]+'['+str(number+1)+']' nextName = name.split('[')[0]+'['+str(number+1)+']'
nextButOneName = name.split('[')[0]+'['+str(number+2)+']' nextButOneName = name.split('[')[0]+'['+str(number+2)+']'
newname = name[2:-(len(name.split('[')[1])+1)] newname = name[2:-(len(name.split('[')[1])+1)]
if i+2 <= max(indices) and indices[i+1] == nextName and indices[i+2] == nextButOneName: if i+2 <= max(indices) and indices[i+1] == nextName and indices[i+2] == nextButOneName:
vectors[newname]=i vectors[newname]=i
i+=3 i+=3
continue continue
else: else:
scalars[newname]=i scalars[newname]=i
i+=1 i+=1
continue continue
# program only here if not a vector # program only here if not a vector
if indices[i] != '': if indices[i] != '':
newname = indices[i] newname = indices[i]
scalars[newname]=i scalars[newname]=i
i+=1 i+=1
if 'x' not in vectors.keys(): if 'x' not in vectors.keys():
print "vector x y z has to be contained in dump file. please change liggghts input script accordingly." print "vector x y z has to be contained in dump file. please change liggghts input script accordingly."
exit() exit()
return scalars, vectors return scalars, vectors

24
src/xyz.py
View File

@ -3,7 +3,7 @@
# #
# Copyright (2005) Sandia Corporation. Under the terms of Contract # Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains # DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under # certain rights in this software. This software is distributed under
# the GNU General Public License. # the GNU General Public License.
# xyz tool # xyz tool
@ -11,14 +11,14 @@
oneline = "Convert LAMMPS snapshots to XYZ format" oneline = "Convert LAMMPS snapshots to XYZ format"
docstr = """ docstr = """
x = xyz(d) d = object containing atom coords (dump, data) x = xyz(d) d = object containing atom coords (dump, data)
x.one() write all snapshots to tmp.xyz x.one() write all snapshots to tmp.xyz
x.one("new") write all snapshots to new.xyz x.one("new") write all snapshots to new.xyz
x.many() write snapshots to tmp0000.xyz, tmp0001.xyz, etc x.many() write snapshots to tmp0000.xyz, tmp0001.xyz, etc
x.many("new") write snapshots to new0000.xyz, new0001.xyz, etc x.many("new") write snapshots to new0000.xyz, new0001.xyz, etc
x.single(N) write snapshot for timestep N to tmp.xyz x.single(N) write snapshot for timestep N to tmp.xyz
x.single(N,"file") write snapshot for timestep N to file.xyz x.single(N,"file") write snapshot for timestep N to file.xyz
""" """
# History # History
@ -41,7 +41,7 @@ class xyz:
def __init__(self,data): def __init__(self,data):
self.data = data self.data = data
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def one(self,*args): def one(self,*args):
@ -61,14 +61,14 @@ class xyz:
for atom in atoms: for atom in atoms:
itype = int(atom[1]) itype = int(atom[1])
print >>f,itype,atom[2],atom[3],atom[4] print >>f,itype,atom[2],atom[3],atom[4]
print time, print time,
sys.stdout.flush() sys.stdout.flush()
n += 1 n += 1
f.close() f.close()
print "\nwrote %d snapshots to %s in XYZ format" % (n,file) print "\nwrote %d snapshots to %s in XYZ format" % (n,file)
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def many(self,*args): def many(self,*args):
@ -80,7 +80,7 @@ class xyz:
which,time,flag = self.data.iterator(flag) which,time,flag = self.data.iterator(flag)
if flag == -1: break if flag == -1: break
time,box,atoms,bonds,tris,lines = self.data.viz(which) time,box,atoms,bonds,tris,lines = self.data.viz(which)
if n < 10: if n < 10:
file = root + "000" + str(n) file = root + "000" + str(n)
elif n < 100: elif n < 100:
@ -88,7 +88,7 @@ class xyz:
elif n < 1000: elif n < 1000:
file = root + "0" + str(n) file = root + "0" + str(n)
else: else:
file = root + str(n) file = root + str(n)
file += ".xyz" file += ".xyz"
f = open(file,"w") f = open(file,"w")
print >>f,len(atoms) print >>f,len(atoms)
@ -100,9 +100,9 @@ class xyz:
sys.stdout.flush() sys.stdout.flush()
f.close() f.close()
n += 1 n += 1
print "\nwrote %s snapshots in XYZ format" % n print "\nwrote %s snapshots in XYZ format" % n
# -------------------------------------------------------------------- # --------------------------------------------------------------------
def single(self,time,*args): def single(self,time,*args):