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12 Commits
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Author SHA1 Message Date
danielque
d64778295e rename 'list' variables 2023-08-23 15:12:23 +02:00
danielque
f2d890aa58 integer division 2023-08-23 15:10:19 +02:00
danielque
088e983c78 remove semicolons 2023-08-23 15:09:44 +02:00
danielque
50efb8ee82 increase python 2 - 3 compatibility 
python 2 vs 3 imports
 2023-08-10 16:44:58 +02:00
danielque
e77a3e64b9 add from __future__ import print_function 
python 2 vs 3 compatibility
 2023-08-10 15:47:46 +02:00
danielque
8c53380765 fix Tkinter vs tkinter import 2023-08-10 15:45:58 +02:00
danielque
d4f5ea374a python 3 compatibility for scripts/*.py files 2023-08-10 13:37:14 +02:00
danielque
cf710bcb9e add example files 2023-08-10 13:27:33 +02:00
danielque
e1556451fa update example dump files to contain atom property names 2023-08-10 13:26:48 +02:00
danielque
539fd060c2 python 3 compatibility for examples/*.py files 
add from __future__ import
print statement -> print() function
xrange -> range
map() -> list(map())
range() -> list(range())
StandardError -> Exception
 2023-08-10 13:25:36 +02:00
danielque
597e606bde python 3 compatibility for src/*.py files 
move imports to top of files
add from __future__ import
commands module -> subprocesses module
print statement -> print() function
exec statement -> exec() function
xrange -> range
map() -> list(map())
StandardError -> Exception
integer division: / -> //
x.has_key(y) -> y in x
sort(): use functools.cmp_to_key
type(x) is y -> isinstance(x, y)
raw_input -> input
change variable names 'list' to avoid clashes with list class
 2023-08-10 13:19:02 +02:00
danielque
d560b34214 convert tabs to spaces, remove extra spaces, fix comments 2023-08-09 16:49:09 +02:00
93 changed files with 33574 additions and 2827 deletions
Expand all files Collapse all files

6531
examples/files/data.peptide Normal file
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2
examples/files/dump.kinase
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@ -6,7 +6,7 @@ ITEM: BOX BOUNDS
-6.2035 6.2035
-6.2035 6.2035
-6.2035 6.2035
ITEM: ATOMS
ITEM: ATOMS id type x y z
1965739326 1 -2.73852 3.76042 0.0137829
1638062651 1 -4.08446 0.411239 0.994664
574343881 1 -2.25466 -3.0259 -0.036883

24054
examples/files/dump.melt Normal file
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File diff suppressed because it is too large Load Diff

2
examples/files/dump.micelle
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@ -6,7 +6,7 @@ ITEM: BOX BOUNDS
0 35.8569
0 35.8569
-0.1 0.1
ITEM: ATOMS
ITEM: ATOMS id type xs ys zs
1 2 0.972698 0.992397 0.5
2 1 0.0517232 0.999069 0.5
3 1 0.0504894 0.0385782 0.5

2
examples/files/dump.peptide
View File

@ -6,7 +6,7 @@
36.8401937129895 64.2115601793071
41.0136911525442 68.3850576188589
29.7680952261698 57.1394616924871
ITEM: ATOMS
ITEM: ATOMS id type xs ys zs ix iy iz
31 3 0.22450 0.39503 0.37295 0 0 0
306 14 0.29326 0.17604 0.15395 0 0 0
16 8 0.31495 0.27307 0.07008 0 0 0

2
examples/files/dump.peptide.1
View File

@ -6,7 +6,7 @@ ITEM: BOX BOUNDS
0 27.9398
0 27.9398
0 27.9398
ITEM: ATOMS
ITEM: ATOMS id type xs ys zs ix iy iz
1 1 0.410912 0.570945 0.36491 0 0 0
2 2 0.376227 0.6013 0.339084 0 0 0
3 3 0.397383 0.536983 0.387988 0 0 0

2
examples/files/dump.peptide.2
View File

@ -6,7 +6,7 @@ ITEM: BOX BOUNDS
0.482127 27.3191
0.477796 27.3148
0.47406 27.3111
ITEM: ATOMS
ITEM: ATOMS id type xs ys zs ix iy iz
1 1 0.404224 0.524373 0.362448 0 0 0
2 2 0.364265 0.561026 0.358768 0 0 0
3 3 0.394989 0.481736 0.350359 0 0 0

24
examples/group_energy.py
View File

@ -5,6 +5,8 @@
# return distance sq between 2 atoms with PBC
from __future__ import absolute_import
def distance(box,x1,y1,z1,x2,y2,z2):
delx = x2 - x1
@ -37,7 +39,7 @@ def distance(box,x1,y1,z1,x2,y2,z2):
# main script
if len(argv) < 3:
raise StandardError,"group_energy.py data.file dump.file1 dump.file2 ..."
raise Exception("group_energy.py data.file dump.file1 dump.file2 ...")
dt = data(argv[1]) # data file
q = dt.get("Atoms",4)
@ -75,32 +77,32 @@ while 1:
d.aselect.test("$id >= 1 and $id <= 7243 or $id >= 7274 and $id <= 14283",
time)
id2,type2,x2,y2,z2 = d.vecs(time,"id","type","x","y","z")
id1 = map(int,id1)
id2 = map(int,id2)
type1 = map(int,type1)
type2 = map(int,type2)
id1 = list(map(int,id1))
id2 = list(map(int,id2))
type1 = list(map(int,type1))
type2 = list(map(int,type2))
n1 = len(type1)
n2 = len(type2)
for i in xrange(n1):
for i in range(n1):
id1[i] -= 1
type1[i] -= 1
for i in xrange(n2):
for i in range(n2):
id2[i] -= 1
type2[i] -= 1
e_coul_sum = 0.0
e_vdwl_sum = 0.0
for i in xrange(n1):
for i in range(n1):
typei = type1[i]
qi = q[id1[i]]
for j in xrange(n2):
for j in range(n2):
rsq = distance(box,x1[i],y1[i],z1[i],x2[j],y2[j],z2[j])
if rsq < maxcut_sq:
eng_coul,eng_vdwl = p.single(rsq,typei,type2[j],qi,q[id2[j]])
e_coul_sum += eng_coul
e_vdwl_sum += eng_vdwl
print "eng_coul = %g at timestep %d" % (e_coul_sum,time)
print "eng_vdwl = %g at timestep %d" % (e_vdwl_sum,time)
print("eng_coul = %g at timestep %d" % (e_coul_sum,time))
print("eng_vdwl = %g at timestep %d" % (e_vdwl_sum,time))
d.tselect.none()
d.tselect.one(time)

6
examples/movie_flow.py
View File

@ -1,5 +1,7 @@
# movie of flow around obstacle
from __future__ import absolute_import
d = dump("dump.flow")
d.map(1,"id",2,"type",3,"x",4,"y",5,"z",6,"vx",7,"vy")
d.set("$ke = sqrt($vx*$vx + $vy*$vy)")
@ -7,8 +9,8 @@ d.spread("vx",100,"color")
d.atype = "color"
r = raster(d)
r.acol(range(100),["red","red","red","red","yellow","green","blue","purple","purple","purple","purple"])
r.arad(range(100),0.5)
r.acol(list(range(100)),["red","red","red","red","yellow","green","blue","purple","purple","purple","purple"])
r.arad(list(range(100)),0.5)
r.rotate(0,-90)
r.zoom(1.5)
r.file = "flow"

2
examples/movie_melt.py
View File

@ -1,6 +1,6 @@
# movie of melting LJ solid
a = dump("dump.melt")
a = dump("files/dump.melt")
a.tselect.test("$t == 0")
a.scale()
a.set("$ix = int($x * 4)")

6
examples/movie_micelle.py
View File

@ -1,10 +1,12 @@
# movie of self-assembling micelles
d = dump("dump.micelle")
from __future__ import absolute_import
d = dump("files/dump.micelle")
s = svg(d)
s.acol([1,2,3,4],["blue","red","cyan","yellow"])
s.arad(range(4),0.5)
s.arad(list(range(4)),0.5)
s.zoom(1.5)
s.file = "micelle"

6
examples/movie_peptide.py
View File

@ -1,8 +1,8 @@
# movie of solvated peptide data
d = dump("dump.peptide")
d = dump("files/dump.peptide")
d.unwrap()
p = pdb("peptide",d)
r.file = "peptide"
p = pdbfile("files/peptide",d)
r = rasmol(p)
r.all()

2
examples/movie_tri.py
View File

@ -1,6 +1,6 @@
# movie of triangular particle data
d = dump("dump.tri")
d = dump("files/dump.tri")
d.set("$center = ((int($id)-1)/36+1)*36")
d.owrap("center")

2
examples/test_animate.py
View File

@ -11,4 +11,4 @@ a.next()
a.previous()
a.frame(1)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_bdump.py
View File

@ -9,4 +9,4 @@ dm.extra(b)
g = gl(dm)
v = vcr(g)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_cdata.py
View File

@ -31,4 +31,4 @@ c.select("A","B","C","linebox","organelle","nuchalf")
g = gl(c)
v = vcr(g)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_cfg.py
View File

@ -9,4 +9,4 @@ x.one()
x.many()
x.single(0,"tmp.single")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_chain.py
View File

@ -14,4 +14,4 @@ c.build(10,25)
c.write("tmp.data.chain")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

10
examples/test_clog.py
View File

@ -4,13 +4,13 @@
c = log("files/log.ccell")
print "# of vectors =",c.nvec
print "length of vectors =",c.nlen
print "names of vectors =",c.names
print("# of vectors =",c.nvec)
print("length of vectors =",c.nlen)
print("names of vectors =",c.names)
time,a,b = c.get("Step","prey","predator")
print a,b
print(a,b)
c.write("tmp.clog")
c.write("tmp.clog.two","Step","prey")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

12
examples/test_data.py
View File

@ -1,18 +1,20 @@
# simple test of data tool
# requires files/data.micelle
# requires files/data.micelle and dump.micelle
# creates tmp.data
from __future__ import absolute_import
d = data("files/data.micelle")
d.map(1,"id",3,"type",4,"x",5,"y",6,"z")
coeffs = d.get("Masses")
print "Masses",coeffs
print("Masses",coeffs)
x = d.get("Atoms",4)
print "X of 1st atom",x[0]
print("X of 1st atom",x[0])
d.title = "New LAMMPS data file"
natoms = d.headers["atoms"]
vec = range(1,natoms+1)
vec = list(range(1,natoms+1))
vec.reverse()
d.replace("Atoms",1,vec)
@ -27,4 +29,4 @@ while 1:
d.write("tmp.data")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

12
examples/test_dump.py
View File

@ -27,12 +27,12 @@ d.set("$xyz = $x + $y + $z")
d.spread("x",100,"color")
d.clone(0,"color")
print "Time",d.time()
print("Time",d.time())
color = d.atom(1,"color")
print "Color of atom 1",color
print("Color of atom 1",color)
d.aselect.test("$id <= 10")
color = d.vecs(1000,"color")
print "Color of 1st 10 atoms in step 1000",color
print("Color of 1st 10 atoms in step 1000",color)
d.atype = "color"
@ -42,13 +42,13 @@ while 1:
if flag == -1: break
time,box,atoms,bonds,tris,lines = d.viz(index)
colors = [atom[1] for atom in atoms]
print time,colors
print(time,colors)
d = dump("files/dump.peptide.*",0)
while 1:
time = d.next()
if time < 0: break
print "Incrementally read snaps =",d.nsnaps
print("Incrementally read snaps =",d.nsnaps)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

4
examples/test_ensight.py
View File

@ -1,4 +1,4 @@
# simple test of xyz tool
# simple test of ensight tool
# requires files/dump.micelle.*
# creates tmp*.case, etc
@ -8,4 +8,4 @@ e.one()
e.many()
e.single(0)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

6
examples/test_gl.py
View File

@ -2,6 +2,8 @@
# requires files/dump.kinase
# creates tmp*.png
from __future__ import absolute_import
d = dump("files/dump.kinase")
g = gl(d)
@ -17,7 +19,7 @@ g.all()
from vizinfo import colors
g.acol([1,4,6,8,9],["gray","red","blue","green","yellow"])
g.arad(range(9),0.3)
g.arad(list(range(9)),0.3)
#g.label(0.2,0.4,'h',15,"red","test label #1")
#g.label(-0.2,-0.4,'h',15,"yellow","test label #2")
@ -25,4 +27,4 @@ g.show(0)
g.pan(60,130,1,60,30,0.5)
g.all(0,10,0)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

8
examples/test_gnu.py
View File

@ -1,17 +1,19 @@
# simple test of gnu tool
# creates tmp.eps
from __future__ import absolute_import
g = gnu()
g("plot sin(x) with lines")
a = range(10)
a = list(range(10))
b = [3,6,2,5,7,3,6,5,3,1]
g.plot(a)
g.plot(a,b)
g.plot(a,b,b,a)
g.mplot(0,10,2,"tmp",a,b)
g.mplot(2,10,2,"tmp",a,b)
g.export("tmp.gnu",a,b)
@ -30,4 +32,4 @@ g.ylog()
g.save("tmp")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_histo.py
View File

@ -10,4 +10,4 @@ g.ytitle("Particle Count")
g.title("Histogram of Particle Density")
g.plot(x,y)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

4
examples/test_image.py
View File

@ -4,6 +4,6 @@
i = image("files/bucky*.png")
i.convert("files/bucky*.png","tmp*.gif")
i.montage("","files/bucky*.png","tmp*.gif","tmpnew*.png")
i.view("")
i.view("*.png")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_ldump.py
View File

@ -12,4 +12,4 @@ g.lrad(1,5)
g.lcol(1,"green")
v = vcr(g)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

10
examples/test_log.py
View File

@ -4,13 +4,13 @@
lg = log("files/log.obstacle")
print "# of vectors =",lg.nvec
print "length of vectors =",lg.nlen
print "names of vectors =",lg.names
print("# of vectors =",lg.nvec)
print("length of vectors =",lg.nlen)
print("names of vectors =",lg.names)
time,temp,press = lg.get("Step","Temp","Press")
print temp,press
print(temp,press)
lg.write("tmp.log")
lg.write("tmp.log.two","Step","E_pair")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

6
examples/test_matlab.py
View File

@ -1,9 +1,11 @@
# simple test of matlab tool
# creates tmp.eps
from __future__ import absolute_import
m = matlab()
a = range(10)
a = list(range(10))
b = [3,6,2,5,7,3,6,5,3,1]
m.plot(a)
@ -30,4 +32,4 @@ m.ylog()
m.save("tmp")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

8
examples/test_mdump.py
View File

@ -12,7 +12,7 @@ m.tselect.all()
m.tselect.test("$t >= 100 and $t <= 200")
m.delete()
print "Time",m.time()
print("Time",m.time())
m.map(2,"spin")
m.etype = "spin"
@ -23,13 +23,13 @@ while 1:
if flag == -1: break
time,box,atoms,bonds,tris,lines = m.viz(index)
colors = [tri[1] for tri in tris]
print time,colors
print(time,colors)
m = dump("files/mesh.grain",0)
while 1:
time = m.next()
if time < 0: break
print "Incrementally read snaps =",m.nsnaps
print("Incrementally read snaps =",m.nsnaps)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

4
examples/test_pair.py
View File

@ -6,6 +6,6 @@ d = data("files/data.rhodo")
p.coeff(d)
p.init(8.0,10.0)
ev,ec = p.single(5.0,1,2,0.5,-0.5)
print "Energies",ev,ec
print("Energies",ev,ec)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_patch.py
View File

@ -7,4 +7,4 @@ p.build(100,"hex2",1,2,3)
p.build(50,"tri5",4,5)
p.write("tmp.data.patch")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

4
examples/test_pdbfile.py
View File

@ -15,6 +15,6 @@ while 1:
p.single(time,"tmp.single")
n += 1
print "Incrementally processed %d PDB files" % n
print("Incrementally processed %d PDB files" % n)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_plotview.py
View File

@ -15,4 +15,4 @@ p.no(2)
p.file("tmp.plotview")
p.save()
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

6
examples/test_rasmol.py
View File

@ -8,14 +8,14 @@ p = pdbfile("files/peptide",d)
r = rasmol(p)
r.file = "tmp"
print "kill image window when ready to contine ..."
print("kill image window when ready to contine ...")
r.show(0)
r.all()
# change RasMol settings, run all() with those settings
print "change RasMol settings as desired, then type 'quit' ..."
print("change RasMol settings as desired, then type 'quit' ...")
r.run(0)
r.all("tmp.rasmol")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

10
examples/test_raster.py
View File

@ -2,6 +2,8 @@
# requires files/dump.kinase
# creates tmp*.png
from __future__ import absolute_import
d = dump("files/dump.kinase")
r = raster(d)
@ -10,7 +12,7 @@ r.rotate(60,130)
r.box(1)
r.file = "tmp"
print "kill image window when ready to contine ..."
print("kill image window when ready to contine ...")
r.show(0)
r.all()
a1 = animate("tmp0*png")
@ -18,14 +20,14 @@ a1 = animate("tmp0*png")
from vizinfo import colors
r.acol([1,4,6,8,9],["gray","red","blue","green","yellow"])
r.arad(range(9),0.3)
r.arad(list(range(9)),0.3)
r.label(0.2,0.4,'h',15,"red","test label #1")
r.label(-0.2,-0.4,'h',15,"yellow","test label #2")
print "kill image window when ready to contine ..."
print("kill image window when ready to contine ...")
r.show(0)
r.pan(60,130,1,60,30,0.5)
r.all(0,10,0)
a2 = animate("tmp0*png")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

10
examples/test_svg.py
View File

@ -2,6 +2,8 @@
# requires files/dump.kinase
# creates tmp*.png
from __future__ import absolute_import
d = dump("files/dump.kinase")
s = svg(d)
@ -10,20 +12,20 @@ s.rotate(60,130)
s.box(1)
s.file = "tmp"
print "kill image window when ready to contine ..."
print("kill image window when ready to contine ...")
s.show(0)
s.all()
from vizinfo import colors
s.acol([1,4,6,8,9],["gray","red","blue","green","yellow"])
s.arad(range(9),0.3)
s.arad(list(range(9)),0.3)
s.label(0.2,0.4,'h',15,"red","test label #1")
s.label(-0.2,-0.4,'h',15,"yellow","test label #2")
print "kill image window when ready to contine ..."
print("kill image window when ready to contine ...")
s.show(0)
s.pan(60,130,1,60,30,0.5)
s.all(0,10,0)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

3
examples/test_vcr.py
View File

@ -1,5 +1,4 @@
# simple test of vcr tool
# requires files/bucky*png files
d = dump("files/dump.micelle")
dt = data("files/data.micelle")
@ -14,4 +13,4 @@ v.clipxlo(0.2)
v.clipxhi(0.5)
v.play()
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

10
examples/test_vec.py
View File

@ -4,13 +4,13 @@
v = vec("files/vec.txt")
print "# of vectors =",v.nvec
print "length of vectors =",v.nlen
print "names of vectors =",v.names
print("# of vectors =",v.nvec)
print("length of vectors =",v.nlen)
print("names of vectors =",v.names)
time,temp,press = v.get(1,"col2",6)
print temp,press
print(temp,press)
v.write("tmp.vec")
v.write("tmp.vec.two","col1",3)
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_vmd.py
View File

@ -8,4 +8,4 @@ v.rep('VDW')
v.new('files/peptide.pdb','pdb')
v.flush()
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_vtk.py
View File

@ -8,4 +8,4 @@ v.one()
v.many()
v.single(0,"tmp.single")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

2
examples/test_xyz.py
View File

@ -8,4 +8,4 @@ x.one()
x.many()
x.single(0,"tmp.single")
print "all done ... type CTRL-D to exit Pizza.py"
print("all done ... type CTRL-D to exit Pizza.py")

37
scripts/angle_distribute.py
View File

@ -17,13 +17,12 @@
import sys
from dump import dump
from math import sqrt,acos,atan
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 7:
raise StandardError, \
"Syntax: angle_distribute.py datafile nbin theta_min theta_max outfile files ..."
raise Exception("Syntax: angle_distribute.py datafile nbin theta_min theta_max outfile files ...")
dt = data(argv[1])
nbins = int(argv[2])
@ -40,18 +39,18 @@ atype = nangles * [0]
iatom = nangles * [0]
jatom = nangles * [0]
katom = nangles * [0]
for i in xrange(nangles):
for i in range(nangles):
atype[i] = int(angle[i][1] - 1)
iatom[i] = int(angle[i][2] - 1)
jatom[i] = int(angle[i][3] - 1)
katom[i] = int(angle[i][4] - 1)
ntypes = 0
for i in xrange(nangles): ntypes = max(angle[i][1],ntypes)
for i in range(nangles): ntypes = max(angle[i][1],ntypes)
ntypes = int(ntypes)
ncount = ntypes * [0]
bin = nbins * [0]
for i in xrange(nbins):
for i in range(nbins):
bin[i] = ntypes * [0]
# read snapshots one-at-a-time
@ -76,7 +75,7 @@ while 1:
d.sort()
x,y,z = d.vecs(time,"x","y","z")
for i in xrange(nangles):
for i in range(nangles):
delx1 = x[iatom[i]] - x[jatom[i]]
dely1 = y[iatom[i]] - y[jatom[i]]
@ -135,22 +134,22 @@ while 1:
bin[ibin][atype[i]] += nbins
ncount[atype[i]] += 1
else:
print "Warning: angle outside specified range"
print "angle type:", atype[i]+1
print "angle number:", i
print time,
print("Warning: angle outside specified range")
print("angle type:", atype[i]+1)
print("angle number:", i)
print(time, end=' ')
print
print "Printing normalized angle distributions to",outfile
print()
print("Printing normalized angle distributions to",outfile)
fp = open(outfile,"w")
theta_range = theta_max - theta_min
for i in xrange(nbins):
print >>fp, theta_min + theta_range*float(i)/float(nbins),
for j in xrange(ntypes):
for i in range(nbins):
print(theta_min + theta_range*float(i)/float(nbins), end=' ', file=fp)
for j in range(ntypes):
if (ncount[j] > 0):
print >>fp, float(bin[i][j])/float(ncount[j])/theta_range,
print(float(bin[i][j])/float(ncount[j])/theta_range, end=' ', file=fp)
else:
print >>fp, 0.0,
print >>fp
print(0.0, end=' ', file=fp)
print(file=fp)
fp.close()

38
scripts/block.py
View File

@ -13,12 +13,12 @@
import sys
from log import log
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 4:
raise StandardError, "Syntax: block.py nblocks nskip log.1 log.2 ..."
raise Exception("Syntax: block.py nblocks nskip log.1 log.2 ...")
nblocks = int(argv[1])
nskip = int(argv[2])
@ -35,8 +35,8 @@ if "Volume" in l.names:
volume = l.get("Volume")
else: vflag = 0
print "Computing %g block averages" % nblocks
print "Skipping first %g samples" % nskip
print("Computing %g block averages" % nblocks)
print("Skipping first %g samples" % nskip)
n = len(step)
n_per_block = (n-nskip)/nblocks
@ -48,11 +48,11 @@ e_total_ave = []
pressure_ave = []
volume_ave = []
print
print " Block Samples Temperature E_bond E_pair", \
" E_total Pressure Volume"
print()
print(" Block Samples Temperature E_bond E_pair", \
" E_total Pressure Volume")
for i in xrange(nblocks):
for i in range(nblocks):
temperature_sum = 0
e_bond_sum = 0
e_pair_sum = 0
@ -60,7 +60,7 @@ for i in xrange(nblocks):
pressure_sum = 0
volume_sum = 0
samples = 0
for j in xrange(n_per_block):
for j in range(n_per_block):
temperature_sum += temperature[k]
e_bond_sum += e_bond[k]
e_pair_sum += e_pair[k]
@ -75,9 +75,9 @@ for i in xrange(nblocks):
e_total_ave.append(e_total_sum/samples)
pressure_ave.append(pressure_sum/samples)
volume_ave.append(volume_sum/samples)
print " %5i %10i %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
print(" %5i %10i %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
(i+1, samples, temperature_ave[i], e_bond_ave[i], e_pair_ave[i], \
e_total_ave[i], pressure_ave[i], volume_ave[i])
e_total_ave[i], pressure_ave[i], volume_ave[i]))
grand_ave_temperature = 0.0
grand_ave_e_bond = 0.0
@ -91,7 +91,7 @@ stdev_e_pair = 0.0
stdev_e_total = 0.0
stdev_pressure = 0.0
stdev_volume = 0.0
for i in xrange(nblocks):
for i in range(nblocks):
grand_ave_temperature += temperature_ave[i]
grand_ave_e_bond += e_bond_ave[i]
grand_ave_e_pair += e_pair_ave[i]
@ -104,7 +104,7 @@ grand_ave_e_pair /= nblocks
grand_ave_e_total /= nblocks
grand_ave_pressure /= nblocks
grand_ave_volume /= nblocks
for i in xrange(nblocks):
for i in range(nblocks):
stdev_temperature += (temperature_ave[i] - grand_ave_temperature)* \
(temperature_ave[i] - grand_ave_temperature)
stdev_e_bond += (e_bond_ave[i] - grand_ave_e_bond)* \
@ -125,13 +125,13 @@ stdev_e_total = sqrt(stdev_e_total/(nblocks-1))
stdev_pressure = sqrt(stdev_pressure/(nblocks-1))
stdev_volume = sqrt(stdev_volume/(nblocks-1))
print " ====================================================", \
"==================================="
print(" ====================================================", \
"===================================")
print " Ave. %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
print(" Ave. %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
(grand_ave_temperature, grand_ave_e_bond, grand_ave_e_pair, \
grand_ave_e_total, grand_ave_pressure, grand_ave_volume)
grand_ave_e_total, grand_ave_pressure, grand_ave_volume))
print " Stdev %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
print(" Stdev %11.2f %11.2f %11.2f %11.2f %11.2f %11.2f" % \
(stdev_temperature, stdev_e_bond, stdev_e_pair, \
stdev_e_total, stdev_pressure, stdev_volume)
stdev_e_total, stdev_pressure, stdev_volume))

37
scripts/bond_distribute.py
View File

@ -17,13 +17,12 @@
import sys
from dump import dump
from math import sqrt
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 7:
raise StandardError, \
"Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ..."
raise Exception("Syntax: bond_distribute.py datafile nbin rmin rmax outfile files ...")
dt = data(argv[1])
nbins = int(argv[2])
@ -39,17 +38,17 @@ nbonds = len(bond)
btype = nbonds * [0]
iatom = nbonds * [0]
jatom = nbonds * [0]
for i in xrange(nbonds):
for i in range(nbonds):
btype[i] = int(bond[i][1] - 1)
iatom[i] = int(bond[i][2] - 1)
jatom[i] = int(bond[i][3] - 1)
ntypes = 0
for i in xrange(nbonds): ntypes = max(bond[i][1],ntypes)
for i in range(nbonds): ntypes = max(bond[i][1],ntypes)
ntypes = int(ntypes)
ncount = ntypes * [0]
bin = nbins * [0]
for i in xrange(nbins):
for i in range(nbins):
bin[i] = ntypes * [0]
# read snapshots one-at-a-time
@ -72,7 +71,7 @@ while 1:
d.sort()
x,y,z = d.vecs(time,"x","y","z")
for i in xrange(nbonds):
for i in range(nbonds):
delx = x[jatom[i]] - x[iatom[i]]
dely = y[jatom[i]] - y[iatom[i]]
@ -101,22 +100,22 @@ while 1:
bin[ibin][btype[i]] += nbins
ncount[btype[i]] += 1
else:
print "Warning: bond distance outside specified range"
print "Bond type:", btype[i]+1
print "Bond number:", i
print time,
print("Warning: bond distance outside specified range")
print("Bond type:", btype[i]+1)
print("Bond number:", i)
print(time, end=' ')
print
print "Printing bond distance normalized distribution to",outfile
print()
print("Printing bond distance normalized distribution to",outfile)
fp = open(outfile,"w")
rrange = rmax - rmin
for i in xrange(nbins):
print >>fp, rmin + rrange*float(i)/float(nbins),
for j in xrange(ntypes):
for i in range(nbins):
print(rmin + rrange*float(i)/float(nbins), end=' ', file=fp)
for j in range(ntypes):
if (ncount[j] > 0):
print >>fp, float(bin[i][j])/float(ncount[j])/rrange,
print(float(bin[i][j])/float(ncount[j])/rrange, end=' ', file=fp)
else:
print >>fp, 0.0,
print >>fp
print(0.0, end=' ', file=fp)
print(file=fp)
fp.close()

6
scripts/clogview.py
View File

@ -15,18 +15,18 @@ from clog import clog
from plotview import plotview
from gnu import gnu
from matlab import matlab
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 3:
raise StandardError, "Syntax: clogview.py gnu/matlab files ..."
raise Exception("Syntax: clogview.py gnu/matlab files ...")
style = argv[1]
files = ' '.join(argv[2:])
c = clog(files)
exec "plot = %s()" % style
exec("plot = %s()" % style)
p = plotview(c,plot)
p.x = "Time"

18
scripts/cluster.py
View File

@ -18,7 +18,7 @@
import sys
from dump import dump
from gnu import gnu
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
@ -62,7 +62,7 @@ def distance(atom1,atom2,box):
# main script
if len(argv) < 6:
raise StandardError,"cluster.py type1 type2 cutoff nbin dump.1 dump.2 ..."
raise Exception("cluster.py type1 type2 cutoff nbin dump.1 dump.2 ...")
type1 = int(argv[1])
type2 = int(argv[2])
@ -81,20 +81,20 @@ d.aselect.test("$type == %d or $type == %d" % (type1,type2))
cutsq = cutoff*cutoff
cluster = nbin*[0]
print "Clustering ..."
print("Clustering ...")
flag = 0
while 1:
which,time,flag = d.iterator(flag)
if flag == -1: break
time,box,atoms,bonds,tris = d.viz(which)
print time,
print(time, end=' ')
sys.stdout.flush()
# loop over all type1 atoms
n = len(atoms)
for i in xrange(n):
for i in range(n):
itype = atoms[i][1]
if itype != type1: continue
ncount = 0
@ -102,7 +102,7 @@ while 1:
# loop over all type2 atoms
# increment cluster count if distance is within cutoff
for j in xrange(n):
for j in range(n):
jtype = atoms[j][1]
if jtype != type2 or i == j: continue
distsq = distance(atoms[i],atoms[j],box)
@ -113,9 +113,9 @@ while 1:
if ncount >= nbin: cluster[nbin-1] += 1
else: cluster[ncount] += 1
print
print "Cluster size and count:"
for i in range(nbin): print i,cluster[i]
print()
print("Cluster size and count:")
for i in range(nbin): print(i,cluster[i])
# comment out if don't want plot

28
scripts/density.py
View File

@ -14,12 +14,12 @@
import sys
from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 5:
raise StandardError, "Syntax: density.py x/y/z nbin outfile files ..."
raise Exception("Syntax: density.py x/y/z nbin outfile files ...")
direction = argv[1]
nbins = int(argv[2])
@ -41,7 +41,7 @@ while 1:
tmp,ntypes = d.minmax("type")
ntypes = int(ntypes)
bin = nbins * [0]
for i in xrange(nbins): bin[i] = ntypes * [0]
for i in range(nbins): bin[i] = ntypes * [0]
first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
@ -52,26 +52,26 @@ while 1:
elif direction == "y": type,x = d.vecs(time,"type","y")
elif direction == "z": type,x = d.vecs(time,"type","z")
type = map(int,type)
type = list(map(int,type))
natoms = len(type)
for i in xrange(natoms): type[i] -= 1
for i in range(natoms): type[i] -= 1
for i in xrange(natoms):
for i in range(natoms):
ibin = int(nbins*x[i] + 0.5)
if (ibin < 0): ibin += nbins
if (ibin > nbins-1): ibin -= nbins
bin[ibin][type[i]] += nbins/vol
nsnaps += 1
print time,
print(time, end=' ')
print
print "Printing ", direction, "-directional density distribution in mol/L to",outfile
print()
print("Printing ", direction, "-directional density distribution in mol/L to",outfile)
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
fp = open(outfile,"w")
for i in xrange(nbins):
print >>fp, float(i)/float(nbins),
for j in xrange(ntypes):
print >>fp, conversion*bin[i][j]/nsnaps,
print >>fp
for i in range(nbins):
print(float(i)/float(nbins), end=' ', file=fp)
for j in range(ntypes):
print(conversion*bin[i][j]/nsnaps, end=' ', file=fp)
print(file=fp)
fp.close()

28
scripts/density2d.py
View File

@ -18,12 +18,12 @@
import sys
import numpy as np
from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 5:
raise StandardError, "Syntax: density.py x/y/z nbin vmin vmax outfile files ..."
raise Exception("Syntax: density.py x/y/z nbin vmin vmax outfile files ...")
direction = argv[1]
nbins = int(argv[2])
@ -102,11 +102,11 @@ while 1:
zmin = max(zmin,box[0])
vol = dx * dy * float(zmax - zmin)
type = map(int,type)
type = list(map(int,type))
natoms = len(type)
for i in xrange(natoms): type[i] -= 1
for i in range(natoms): type[i] -= 1
for i in xrange(natoms):
for i in range(natoms):
ibin = int(nbins*x[i])
jbin = int(nbins*y[i])
zloc = float(z[i])*float(dz)
@ -117,10 +117,10 @@ while 1:
if (jbin > nbins-1): jbin = nbins - 1
bin[jbin][ibin][type[i]] += nbins*nbins/vol
nsnaps += 1
print time,
print(time, end=' ')
print
print "Printing %s-mapped density distribution for %s-slice [%.2f,%.2f] in mol/L to %s" %(bidirect, direction, zmin, zmax, outfile)
print()
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
fp = open(outfile,"w")
@ -129,10 +129,10 @@ fp = open(outfile,"w")
# for k in xrange(ntypes):
# print >>fp, " %8s " %(k),
# print >>fp
for i in xrange(nbins):
for j 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)),
for k in xrange(ntypes):
print >>fp, " %8.3f " % (conversion*bin[j][i][k]/nsnaps),
print >>fp
for i in range(nbins):
for j in range(nbins):
print(" %8.3f %8.3f " %(float(i)/float(nbins)*float(dx)+float(x0), float(j)/float(nbins)*float(dy)+float(y0)), end=' ', file=fp)
for k in range(ntypes):
print(" %8.3f " % (conversion*bin[j][i][k]/nsnaps), end=' ', file=fp)
print(file=fp)
fp.close()

36
scripts/density_area.py
View File

@ -16,12 +16,12 @@
import sys
from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 5:
raise StandardError, "Syntax: density.py x/y/z nbin outfile files ..."
raise Exception("Syntax: density.py x/y/z nbin outfile files ...")
direction = argv[1]
nbins = int(argv[2])
@ -44,7 +44,7 @@ while 1:
tmp,ntypes = d.minmax("type")
ntypes = int(ntypes)
bin = nbins * [0]
for i in xrange(nbins): bin[i] = ntypes * [0]
for i in range(nbins): bin[i] = ntypes * [0]
first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
@ -55,21 +55,21 @@ while 1:
elif direction == "y": type,x = d.vecs(time,"type","y")
elif direction == "z": type,x = d.vecs(time,"type","z")
type = map(int,type)
type = list(map(int,type))
natoms = len(type)
for i in xrange(natoms): type[i] -= 1
for i in range(natoms): type[i] -= 1
for i in xrange(natoms):
for i in range(natoms):
ibin = int(nbins*x[i] + 0.5)
if (ibin < 0): ibin += nbins
if (ibin > nbins-1): ibin -= nbins
bin[ibin][type[i]] += nbins/vol
nsnaps += 1
print time,
print(time, end=' ')
print
print "Printing ",direction,"-directional density distribution in mol/L to", \
outfile
print()
print("Printing ",direction,"-directional density distribution in mol/L to", \
outfile)
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
# Output as x, density_1, area_1, ...
@ -78,20 +78,20 @@ fp = open(outfile,"w")
first = 1
xden = nbins * [0]
yden = nbins * [0]
for i in xrange(nbins): yden[i] = ntypes * [0]
for i in range(nbins): yden[i] = ntypes * [0]
sum = ntypes * [0]
for i in xrange(nbins):
for i in range(nbins):
xden[i] = float(i)/float(nbins)
print >>fp, xden[i],
print(xden[i], end=' ', file=fp)
if first:
for j in xrange(ntypes):
for j in range(ntypes):
yden[i][j] = conversion*bin[i][j]/nsnaps
print >>fp, yden[i][j], sum[j],
print(yden[i][j], sum[j], end=' ', file=fp)
first = 0
else:
for j in xrange(ntypes):
for j in range(ntypes):
yden[i][j] = conversion*bin[i][j]/nsnaps
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
print(yden[i][j], sum[j], end=' ', file=fp)
print(file=fp)
fp.close()

12
scripts/distance.py
View File

@ -12,7 +12,7 @@
from math import sqrt
if len(argv) < 3:
raise StandardError,"distance.py maxcut dump.file1 dump.file2 ..."
raise Exception("distance.py maxcut dump.file1 dump.file2 ...")
maxcut = float(argv[1])
maxcut_sq = maxcut*maxcut
@ -36,8 +36,8 @@ while 1:
yprd = box[4] - box[1]
zprd = box[5] - box[2]
for i in xrange(n):
for j in xrange(i+1,n):
for i in range(n):
for j in range(i+1,n):
delx = x[j] - x[i]
if abs(delx) > 0.5*xprd:
@ -65,11 +65,11 @@ while 1:
rsq = delx*delx + dely*dely + delz*delz
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" % \
(time, id[i], id[j], type[i], type[j], sqrt(rsq))
(time, id[i], id[j], type[i], type[j], sqrt(rsq)))
d.tselect.none()
d.tselect.one(time)
print "timestep = ", time
print("timestep = ", time)
d.delete()

2
scripts/dview.py
View File

@ -10,7 +10,7 @@
# main script
if len(argv) < 2:
raise StandardError, "Syntax: dview.py dump.1 ..."
raise Exception("Syntax: dview.py dump.1 ...")
files = ' '.join(argv[1:])

8
scripts/dview_standalone.py
View File

@ -13,18 +13,18 @@ import sys
from dump import dump
# w/out Pizza.py these lines need to come before import of gl tool
import Tkinter
tkroot = Tkinter.Tk()
import tkinter
tkroot = tkinter.Tk()
tkroot.withdraw()
from gl import gl
from vcr import vcr
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 2:
raise StandardError, "Syntax: dview.py dump.1 ..."
raise Exception("Syntax: dview.py dump.1 ...")
files = ' '.join(argv[1:])

18
scripts/flux.py
View File

@ -14,12 +14,12 @@
import sys
from dump import dump
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 5:
raise StandardError, "Syntax: flux.py x/y/z plane outfile files ..."
raise Exception("Syntax: flux.py x/y/z plane outfile files ...")
direction = argv[1]
scaled_plane = float(argv[2])
@ -58,7 +58,7 @@ while 1:
prd = hi - lo
plane = lo + scaled_plane*prd
print time,
print(time, end=' ')
sys.stdout.flush()
natoms = len(x)
@ -67,7 +67,7 @@ while 1:
typeflux = ntypes * [0]
for i in xrange(natoms):
for i in range(natoms):
id[i] = int(id[i])
type[i] = int(type[i])
if jconfig == 1: x_initial[id[i]] = x[i]
@ -78,10 +78,10 @@ while 1:
crossings = int((plane - x[i])/prd) + 1
typeflux[type[i]] -= crossings
print >>f,time,
for j in xrange(ntypes-1):
print >>f,typeflux[j+1],
print >>f
print
print(time, end=' ', file=f)
for j in range(ntypes-1):
print(typeflux[j+1], end=' ', file=f)
print(file=f)
print()
f.close()

4
scripts/iview.py
View File

@ -11,10 +11,10 @@
import sys
from animate import animate
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
# this could be done with one-line alias in shell start-up file
if len(argv) < 2: raise StandardError, "Syntax: iview.py files ..."
if len(argv) < 2: raise Exception("Syntax: iview.py files ...")
a = animate(' '.join(argv[1:]))

6
scripts/logview.py
View File

@ -15,17 +15,17 @@ from log import log
from plotview import plotview
from gnu import gnu
from matlab import matlab
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 3:
raise StandardError, "Syntax: logview.py gnu/matlab files ..."
raise Exception("Syntax: logview.py gnu/matlab files ...")
style = argv[1]
files = ' '.join(argv[2:])
lg = log(files)
exec "plot = %s()" % style
exec("plot = %s()" % style)
p = plotview(lg,plot)

6
scripts/movie.py
View File

@ -15,12 +15,12 @@ import sys
from dump import dump
from raster import raster
from svg import svg
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) < 5:
raise StandardError, "Syntax: movie.py raster/svg theta phi dump.1 ..."
raise Exception("Syntax: movie.py raster/svg theta phi dump.1 ...")
style = argv[1]
theta = float(argv[2])
@ -28,6 +28,6 @@ phi = float(argv[3])
files = ' '.join(argv[4:])
d = dump(files)
exec "viz = %s(d)" % style
exec("viz = %s(d)" % style)
viz.rotate(theta,phi)
viz.all()

6
scripts/plot.py
View File

@ -14,17 +14,17 @@ import sys
from plotview import plotview
from gnu import gnu
from matlab import matlab
if not globals().has_key("argv"): argv = sys.argv
if "argv" not in globals(): argv = sys.argv
# main script
if len(argv) != 3:
raise StandardError, "Syntax: plot.py gnu/matlab file"
raise Exception("Syntax: plot.py gnu/matlab file")
style = argv[1]
file = argv[2]
v = vec(file)
exec "plot = %s()" % style
exec("plot = %s()" % style)
p = plotview(v,plot)

26
src/animate.py
View File

@ -8,10 +8,20 @@
# animate tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, os, re, glob
try:
from Tkinter import *
except ImportError:
from tkinter import *
oneline = "Animate a series of image files"
docstr = """
a = animate("image*.png") create GUI to animate set of image files
a = animate("image*.png",1) 2nd arg = sort filenames, 0 = no sort, def = 1
Actions (same as GUI widgets):
@ -45,11 +55,6 @@ a.delay(0.4) set delay slider
# delay_value = delay between frames (secs)
# delay_msec = delay in millisec
# Imports and external programs
import sys, os, commands, re, glob
from Tkinter import *
from ImageTk import PhotoImage
# Class definition
@ -57,23 +62,24 @@ class animate:
# --------------------------------------------------------------------
def __init__(self,filestr):
def __init__(self,filestr,sortflag=1):
self.loop_flag = 0
self.delay_value = 0.0
self.delay_msec = 0
# convert filestr into full list of files
list = str.split(filestr)
flist = str.split(filestr)
self.files = []
for file in list: self.files += glob.glob(file)
for file in flist: self.files += glob.glob(file)
self.nframes = len(self.files)
if self.nframes == 0: raise StandardError, "No files to load"
if self.nframes == 0: raise Exception("No files to load")
if sortflag: self.files.sort()
# load all images
self.images = []
for i in xrange(self.nframes):
for i in range(self.nframes):
self.images.append(PhotoImage(file=self.files[i]))
# grab Tk instance from main

34
src/bdump.py
View File

@ -8,6 +8,13 @@
# bdump tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, types
import functools
from os import popen
oneline = "Read dump files with bond info"
docstr = """
@ -60,11 +67,6 @@ time,box,atoms,bonds,tris,lines = b.viz(index) return list of viz objects
# natoms = # of atoms
# atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
# Imports and external programs
import sys, commands, re, glob, types
from os import popen
try:
import numpy as np
oldnumeric = False
@ -92,7 +94,7 @@ class bdump:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no bdump file specified"
raise Exception("no bdump file specified")
if len(list) == 1:
self.increment = 0
@ -117,26 +119,26 @@ class bdump:
snap = self.read_snapshot(f)
while snap:
self.snaps.append(snap)
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
snap = self.read_snapshot(f)
f.close()
print
print()
# sort entries by timestep, cull duplicates
self.snaps.sort(self.compare_time)
self.snaps.sort(key = functools.cmp_to_key(self.compare_time))
self.cull()
self.nsnaps = len(self.snaps)
print "read %d snapshots" % self.nsnaps
print("read %d snapshots" % self.nsnaps)
# --------------------------------------------------------------------
# read next snapshot from list of files
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
# read next snapshot in current file using eof as pointer
# if fail, try next file
@ -183,14 +185,14 @@ class bdump:
if snap.natoms:
words = f.readline().split()
ncol = len(words)
for i in xrange(1,snap.natoms):
for i in range(1,snap.natoms):
words += f.readline().split()
floats = map(float,words)
floats = list(map(float,words))
if oldnumeric: atoms = np.zeros((snap.natoms,ncol),np.Float)
else: atoms = np.zeros((snap.natoms,ncol),np.float)
start = 0
stop = ncol
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atoms[i] = floats[start:stop]
start = stop
stop += ncol
@ -205,7 +207,7 @@ class bdump:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "bdump map() requires pairs of mappings"
raise Exception("bdump map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -269,7 +271,7 @@ class bdump:
# abs() of type since could be negative
bonds = []
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atom = snap.atoms[i]
bonds.append([int(atom[id]),abs(int(atom[type])),
int(atom[atom1]),int(atom[atom2])])

491
src/cdata.py
View File

File diff suppressed because it is too large Load Diff

95
src/cfg.py
View File

@ -8,6 +8,11 @@
# cfg tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys
oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
docstr = """
@ -34,10 +39,6 @@ c.single(N,"file") write snapshot for timestep N to file.cfg
# Variables
# data = data file to read from
# Imports and external programs
import sys
# Class definition
class cfg:
@ -65,18 +66,18 @@ class cfg:
ylen = box[4]-box[1]
zlen = box[5]-box[2]
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
print("Number of particles = %d " % len(atoms), file=f)
print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
print("H0(1,1) = %20.10f A " % xlen, file=f)
print("H0(1,2) = 0.0 A ", file=f)
print("H0(1,3) = 0.0 A ", file=f)
print("H0(2,1) = 0.0 A ", file=f)
print("H0(2,2) = %20.10f A " % ylen, file=f)
print("H0(2,3) = 0.0 A ", file=f)
print("H0(3,1) = 0.0 A ", file=f)
print("H0(3,2) = 0.0 A ", file=f)
print("H0(3,3) = %20.10f A " % zlen, file=f)
print("#", file=f)
for atom in atoms:
itype = int(atom[1])
@ -84,14 +85,14 @@ class cfg:
yfrac = (atom[3]-box[1])/ylen
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 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print("1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
f.close()
print "\nwrote %d snapshots to %s in CFG format" % (n,file)
print("\nwrote %d snapshots to %s in CFG format" % (n,file))
# --------------------------------------------------------------------
@ -120,18 +121,18 @@ class cfg:
ylen = box[4]-box[1]
zlen = box[5]-box[2]
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
print("Number of particles = %d " % len(atoms), file=f)
print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
print("H0(1,1) = %20.10f A " % xlen, file=f)
print("H0(1,2) = 0.0 A ", file=f)
print("H0(1,3) = 0.0 A ", file=f)
print("H0(2,1) = 0.0 A ", file=f)
print("H0(2,2) = %20.10f A " % ylen, file=f)
print("H0(2,3) = 0.0 A ", file=f)
print("H0(3,1) = 0.0 A ", file=f)
print("H0(3,2) = 0.0 A ", file=f)
print("H0(3,3) = %20.10f A " % zlen, file=f)
print("#", file=f)
for atom in atoms:
itype = int(atom[1])
@ -139,14 +140,14 @@ class cfg:
yfrac = (atom[3]-box[1])/ylen
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 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print("1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
print time,
print(time, end=' ')
sys.stdout.flush()
f.close()
n += 1
print "\nwrote %s snapshots in CFG format" % n
print("\nwrote %s snapshots in CFG format" % n)
# --------------------------------------------------------------------
@ -163,18 +164,18 @@ class cfg:
ylen = box[4]-box[1]
zlen = box[5]-box[2]
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
print("Number of particles = %d " % len(atoms), file=f)
print("# Timestep %d \n#\nA = 1.0 Angstrom" % time, file=f)
print("H0(1,1) = %20.10f A " % xlen, file=f)
print("H0(1,2) = 0.0 A ", file=f)
print("H0(1,3) = 0.0 A ", file=f)
print("H0(2,1) = 0.0 A ", file=f)
print("H0(2,2) = %20.10f A " % ylen, file=f)
print("H0(2,3) = 0.0 A ", file=f)
print("H0(3,1) = 0.0 A ", file=f)
print("H0(3,2) = 0.0 A ", file=f)
print("H0(3,3) = %20.10f A " % zlen, file=f)
print("#", file=f)
for atom in atoms:
itype = int(atom[1])
@ -182,6 +183,6 @@ class cfg:
yfrac = (atom[3]-box[1])/ylen
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 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print("1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac), file=f)
f.close()

35
src/chain.py
View File

@ -8,6 +8,12 @@
# chain tool
# Imports and external programs
from __future__ import print_function, division, absolute_import
import math
from data import data
oneline = "Create bead-spring chains for LAMMPS input"
docstr = """
@ -52,11 +58,6 @@ c.write("data.file") write out all built chains to LAMMPS data file
# xlo,ylo,zlo = -xyz prd / 2
# xhi,yhi,zhi = x,y,zprd /2
# Imports and external programs
import math
from data import data
# Class definition
class chain:
@ -92,12 +93,12 @@ class chain:
self.zlo = -self.zprd/2.0
self.zhi = self.zprd/2.0
print "Simulation box: %g by %g by %g" % (self.xprd,self.yprd,self.zprd)
print("Simulation box: %g by %g by %g" % (self.xprd,self.yprd,self.zprd))
# --------------------------------------------------------------------
def build(self,n,nper):
for ichain in xrange(n):
for ichain in range(n):
atoms = []
bonds = []
id_atom_prev = id_mol_prev = id_bond_prev = 0
@ -107,7 +108,7 @@ class chain:
if len(self.bonds):
id_bond_prev = self.bonds[-1][0]
for imonomer in xrange(nper):
for imonomer in range(nper):
if imonomer == 0:
x = self.xlo + self.random()*self.xprd
y = self.ylo + self.random()*self.yprd
@ -143,10 +144,10 @@ class chain:
idmol = imonomer + 1
elif self.id == "end2":
idmol = imonomer + 1
if idmol > nper/2:
if idmol > nper//2:
idmol = nper - imonomer
else:
raise StandardError,"chain ID is not a valid value"
raise Exception("chain ID is not a valid value")
atoms.append([idatom,idmol,self.mtype,x,y,z,ix,iy,iz])
if imonomer:
@ -160,16 +161,16 @@ class chain:
def write(self,file):
if len(self.atoms) != self.n:
raise StandardError,"%d monomers instead of requested %d" % \
(len(self.atoms),self.n)
raise Exception("%d monomers instead of requested %d" % \
(len(self.atoms),self.n))
list = [atom[2] for atom in self.atoms]
atypes = max(list)
atlist = [atom[2] for atom in self.atoms]
atypes = max(atlist)
btypes = 0
if len(self.bonds):
list = [bond[1] for bond in self.bonds]
btypes = max(list)
btlist = [bond[1] for bond in self.bonds]
btypes = max(btlist)
# create the data file
@ -229,7 +230,7 @@ class chain:
# --------------------------------------------------------------------
def random(self):
k = self.seed/IQ
k = self.seed//IQ
self.seed = IA*(self.seed-k*IQ) - IR*k
if self.seed < 0:
self.seed += IM

51
src/clog.py
View File

@ -8,6 +8,12 @@
# clog tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob
from os import popen
oneline = "Read ChemCell and SPPARKS log files and extract time-series data"
docstr = """
@ -46,11 +52,6 @@ c.write("file.txt","A","B",...) write listed vectors to a file
# data[i][j] = 2d array of floats, i = 0 to # of entries, j = 0 to nvecs-1
# firststr = string that begins a time-series section in log file
# Imports and external programs
import sys, re, glob
from os import popen
try: tmp = PIZZA_GUNZIP
except: PIZZA_GUNZIP = "gunzip"
@ -74,7 +75,7 @@ class clog:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no log file specified"
raise Exception("no log file specified")
if len(list) > 1 and len(list[1]): self.firststr = list[1]
if len(list) == 3: self.ave = 1
@ -86,12 +87,12 @@ class clog:
def read_all(self):
self.read_header(self.flist[0])
if self.nvec == 0: raise StandardError,"log file has no values"
if self.nvec == 0: raise Exception("log file has no values")
# read all files
for file in self.flist: self.read_one(file)
print
print()
# if no average, sort entries by timestep, cull duplicates
# if average, call self.average()
@ -102,17 +103,17 @@ class clog:
else: self.average()
self.nlen = len(self.data)
print "read %d log entries" % self.nlen
print("read %d log entries" % self.nlen)
# --------------------------------------------------------------------
def get(self,*keys):
if len(keys) == 0:
raise StandardError, "no log vectors specified"
raise Exception("no log vectors specified")
map = []
for key in keys:
if self.ptr.has_key(key):
if key in self.ptr:
map.append(self.ptr[key])
else:
count = 0
@ -123,12 +124,12 @@ class clog:
if count == 1:
map.append(index)
else:
raise StandardError, "unique log vector %s not found" % key
raise Exception("unique log vector %s not found" % key)
vecs = []
for i in range(len(keys)):
vecs.append(self.nlen * [0])
for j in xrange(self.nlen):
for j in range(self.nlen):
vecs[i][j] = self.data[j][map[i]]
if len(keys) == 1: return vecs[0]
@ -140,7 +141,7 @@ class clog:
if len(keys):
map = []
for key in keys:
if self.ptr.has_key(key):
if key in self.ptr:
map.append(self.ptr[key])
else:
count = 0
@ -151,15 +152,15 @@ class clog:
if count == 1:
map.append(index)
else:
raise StandardError, "unique log vector %s not found" % key
raise Exception("unique log vector %s not found" % key)
else:
map = range(self.nvec)
map = list(range(self.nvec))
f = open(filename,"w")
for i in xrange(self.nlen):
for j in xrange(len(map)):
print >>f,self.data[i][map[j]],
print >>f
for i in range(self.nlen):
for j in range(len(map)):
print(self.data[i][map[j]], end=' ', file=f)
print(file=f)
f.close()
# --------------------------------------------------------------------
@ -195,12 +196,12 @@ class clog:
data.append(self.nvec*[0])
nlen += 1
counts[j] += 1
for m in xrange(self.nvec): data[j][m] += self.data[i][m]
for m in range(self.nvec): data[j][m] += self.data[i][m]
j += 1
i += 1
for i in xrange(nlen):
for j in xrange(self.nvec):
for i in range(nlen):
for j in range(self.nvec):
data[i][j] /= counts[j]
self.nlen = nlen
@ -291,11 +292,11 @@ class clog:
lines = chunk.split("\n")
for line in lines:
words = line.split()
self.data.append(map(float,words))
self.data.append(list(map(float,words)))
# print last timestep of chunk
print int(self.data[len(self.data)-1][0]),
print(int(self.data[len(self.data)-1][0]), end=' ')
sys.stdout.flush()
return eof

76
src/data.py
View File

@ -8,6 +8,11 @@
# data tool
# Imports and external programs
from __future__ import print_function, absolute_import
from os import popen
oneline = "Read, write, manipulate LAMMPS data files"
docstr = """
@ -70,10 +75,6 @@ d.write("data.new") write a LAMMPS data file
# sections = dictionary with section name as key, array of lines as values
# nselect = 1 = # of snapshots
# Imports and external programs
from os import popen
try: tmp = PIZZA_GUNZIP
except: PIZZA_GUNZIP = "gunzip"
@ -129,15 +130,14 @@ class data:
keyword,length = pair[0],pair[1]
if keyword == line:
found = 1
if not headers.has_key(length):
raise StandardError, \
"data section %s has no matching header value" % line
if length not in headers:
raise Exception("data section %s has no matching header value" % line)
f.readline()
list = []
for i in xrange(headers[length]): list.append(f.readline())
for i in range(headers[length]): list.append(f.readline())
sections[keyword] = list
if not found:
raise StandardError,"invalid section %s in data file" % line
raise Exception("invalid section %s in data file" % line)
f.readline()
line = f.readline()
if not line:
@ -153,7 +153,7 @@ class data:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "data map() requires pairs of mappings"
raise Exception("data map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -161,19 +161,19 @@ class data:
# --------------------------------------------------------------------
# extract info from data file fields
def get(self,*list):
if len(list) == 1:
field = list[0]
def get(self,*flist):
if len(flist) == 1:
field = flist[0]
array = []
lines = self.sections[field]
for line in lines:
words = line.split()
values = map(float,words)
values = list(map(float,words))
array.append(values)
return array
elif len(list) == 2:
field = list[0]
n = list[1] - 1
elif len(flist) == 2:
field = flist[0]
n = flist[1] - 1
vec = []
lines = self.sections[field]
for line in lines:
@ -181,7 +181,7 @@ class data:
vec.append(float(words[n]))
return vec
else:
raise StandardError, "invalid arguments for data.get()"
raise Exception("invalid arguments for data.get()")
# --------------------------------------------------------------------
# reorder columns in a data file field
@ -192,10 +192,10 @@ class data:
oldlines = self.sections[name]
newlines = natoms*[""]
for index in order:
for i in xrange(len(newlines)):
for i in range(len(newlines)):
words = oldlines[i].split()
newlines[i] += words[index-1] + " "
for i in xrange(len(newlines)):
for i in range(len(newlines)):
newlines[i] += "\n"
self.sections[name] = newlines
@ -206,7 +206,7 @@ class data:
lines = self.sections[name]
newlines = []
j = icol - 1
for i in xrange(len(lines)):
for i in range(len(lines)):
line = lines[i]
words = line.split()
words[j] = str(vector[i])
@ -222,19 +222,15 @@ class data:
def newxyz(self,dm,ntime):
nsnap = dm.findtime(ntime)
if dm.scaled(nsnap): scaleflag = 1
else: scaleflag = 0
dm.sort(ntime)
if scaleflag: dm.unscale(ntime)
x,y,z = dm.vecs(ntime,"x","y","z")
if scaleflag: dm.scale(ntime)
self.replace("Atoms",self.names['x']+1,x)
self.replace("Atoms",self.names['y']+1,y)
self.replace("Atoms",self.names['z']+1,z)
if dm.names.has_key("ix") and self.names.has_key("ix"):
if "ix" in dm.names and "ix" in self.names:
ix,iy,iz = dm.vecs(ntime,"ix","iy","iz")
self.replace("Atoms",self.names['ix']+1,ix)
self.replace("Atoms",self.names['iy']+1,iy)
@ -245,33 +241,33 @@ class data:
def delete(self,keyword):
if self.headers.has_key(keyword): del self.headers[keyword]
elif self.sections.has_key(keyword): del self.sections[keyword]
else: raise StandardError, "keyword not found in data object"
if keyword in self.headers: del self.headers[keyword]
elif keyword in self.sections: del self.sections[keyword]
else: raise Exception("keyword not found in data object")
# --------------------------------------------------------------------
# write out a LAMMPS data file
def write(self,file):
f = open(file,"w")
print >>f,self.title
print(self.title, file=f)
for keyword in hkeywords:
if self.headers.has_key(keyword):
if keyword in self.headers:
if keyword == "xlo xhi" or keyword == "ylo yhi" or \
keyword == "zlo zhi":
pair = self.headers[keyword]
print >>f,pair[0],pair[1],keyword
print(pair[0],pair[1],keyword, file=f)
elif keyword == "xy xz yz":
triple = self.headers[keyword]
print >>f,triple[0],triple[1],triple[2],keyword
print(triple[0],triple[1],triple[2],keyword, file=f)
else:
print >>f,self.headers[keyword],keyword
print(self.headers[keyword],keyword, file=f)
for pair in skeywords:
keyword = pair[0]
if self.sections.has_key(keyword):
print >>f,"\n%s\n" % keyword
if keyword in self.sections:
print("\n%s\n" % keyword, file=f)
for line in self.sections[keyword]:
print >>f,line,
print(line, end=' ', file=f)
f.close()
# --------------------------------------------------------------------
@ -286,13 +282,13 @@ class data:
def findtime(self,n):
if n == 0: return 0
raise StandardError, "no step %d exists" % (n)
raise Exception("no step %d exists" % (n))
# --------------------------------------------------------------------
# return list of atoms and bonds to viz for data object
def viz(self,isnap):
if isnap: raise StandardError, "cannot call data.viz() with isnap != 0"
if isnap: raise Exception("cannot call data.viz() with isnap != 0")
id = self.names["id"]
type = self.names["type"]
@ -318,7 +314,7 @@ class data:
# assumes atoms are sorted so can lookup up the 2 atoms in each bond
bonds = []
if self.sections.has_key("Bonds"):
if "Bonds" in self.sections:
bondlines = self.sections["Bonds"]
for line in bondlines:
words = line.split()

319
src/dump.py
View File

@ -8,6 +8,15 @@
# dump tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, types
from os import popen
from math import * # any function could be used by set()
import os
import functools
oneline = "Read, write, manipulate dump files and particle attributes"
docstr = """
@ -61,7 +70,7 @@ d.write("file",head,app) write selected steps/atoms to dump file
d.scatter("tmp") write selected steps/atoms to multiple files
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
d.scale() scale x,y,z to 0-1 for all timesteps
@ -180,13 +189,6 @@ d.extra(obj) extract bond/tri/line info from obj
# xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float)
# atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
# Imports and external programs
import sys, commands, re, glob, types
from os import popen
from math import * # any function could be used by set()
import os
try:
import numpy as np
oldnumeric = False
@ -228,7 +230,7 @@ class dump:
# check whether to output or not
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.multiprocflag = 1
@ -240,7 +242,7 @@ class dump:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(input) == 1:
raise StandardError,"no dump file specified"
raise Exception("no dump file specified")
if len(input) == 1:
self.increment = 0
@ -261,31 +263,32 @@ class dump:
outputfl = True
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):
if file[-3:] == ".gz":
f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
else: f = open(file)
else:
f = open(file)
snap = self.read_snapshot(f)
while snap:
self.snaps.append(snap)
if outputfl: print snap.time,
if outputfl: print(snap.time,end=' ')
self.fileNums.append(snap.time)
sys.stdout.flush()
snap = self.read_snapshot(f)
f.close()
if outputfl: print
if outputfl: print()
# sort entries by timestep, cull duplicates
self.snaps.sort(self.compare_time)
self.snaps.sort(key = functools.cmp_to_key(self.compare_time))
self.fileNums.sort()
self.cull()
self.nsnaps = len(self.snaps)
#print "read %d snapshots" % self.nsnaps
#print("read %d snapshots" % self.nsnaps)
# select all timesteps and atoms
@ -294,32 +297,32 @@ class dump:
# set default names for atom columns if file wasn't self-describing
if len(self.snaps) == 0:
if outputfl: print "no column assignments made"
if outputfl: print("no column assignments made")
elif len(self.names):
if outputfl: print "assigned columns:",self.names2str()
if outputfl: print("assigned columns:",self.names2str())
else:
if outputfl: print "no column assignments made"
if outputfl: print("no column assignments made")
pass
# if snapshots are scaled, unscale them
if (not self.names.has_key("x")) or \
(not self.names.has_key("y")) or \
(not self.names.has_key("z")):
print "dump scaling status is unknown"
if ("x" not in self.names) or \
("y" not in self.names) or \
("z" not in self.names):
print("dump scaling status is unknown")
elif self.nsnaps > 0:
if self.scale_original == 1: self.unscale()
elif self.scale_original == 0:
if outputfl: print "dump is already unscaled"
if outputfl: print("dump is already unscaled")
else:
if outputfl: print "dump scaling status is unknown"
if outputfl: print("dump scaling status is unknown")
# --------------------------------------------------------------------
# read next snapshot from list of files
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
# read next snapshot in current file using eof as pointer
# if fail, try next file
@ -345,10 +348,11 @@ class dump:
# select the new snapshot with all its atoms
self.snaps.append(snap)
self.fileNums.append(snap.time)
snap = self.snaps[self.nsnaps]
snap.tselect = 1
snap.nselect = snap.natoms
for i in xrange(snap.natoms): snap.aselect[i] = 1
for i in range(snap.natoms): snap.aselect[i] = 1
self.nsnaps += 1
self.nselect += 1
@ -411,14 +415,14 @@ class dump:
if snap.natoms:
words = f.readline().split()
ncol = len(words)
for i in xrange(1,snap.natoms):
for i in range(1,snap.natoms):
words += f.readline().split()
floats = map(float,words)
floats = list(map(float,words))
if oldnumeric: atoms = np.zeros((snap.natoms,ncol),np.Float)
else: atoms = np.zeros((snap.natoms,ncol),np.float)
start = 0
stop = ncol
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atoms[i] = floats[start:stop]
start = stop
stop += ncol
@ -433,7 +437,7 @@ class dump:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "dump map() requires pairs of mappings"
raise Exception("dump map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -445,25 +449,26 @@ class dump:
ndel = i = 0
while i < self.nsnaps:
if not self.snaps[i].tselect:
del self.fileNums[i]
del self.snaps[i]
self.nsnaps -= 1
ndel += 1
else: i += 1
print "%d snapshots deleted" % ndel
print "%d snapshots remaining" % self.nsnaps
print("%d snapshots deleted" % ndel)
print("%d snapshots remaining" % self.nsnaps)
# --------------------------------------------------------------------
# scale coords to 0-1 for all snapshots or just one
def scale(self,*list):
if len(list) == 0:
print "Scaling dump ..."
def scale(self,*dumplist):
if len(dumplist) == 0:
print("Scaling dump ...")
x = self.names["x"]
y = self.names["y"]
z = self.names["z"]
for snap in self.snaps: self.scale_one(snap,x,y,z)
else:
i = self.findtime(list[0])
i = self.findtime(dumplist[0])
x = self.names["x"]
y = self.names["y"]
z = self.names["z"]
@ -483,15 +488,15 @@ class dump:
# --------------------------------------------------------------------
# unscale coords from 0-1 to box size for all snapshots or just one
def unscale(self,*list):
if len(list) == 0:
print "Unscaling dump ..."
def unscale(self,*dumplist):
if len(dumplist) == 0:
print("Unscaling dump ...")
x = self.names["x"]
y = self.names["y"]
z = self.names["z"]
for snap in self.snaps: self.unscale_one(snap,x,y,z)
else:
i = self.findtime(list[0])
i = self.findtime(dumplist[0])
x = self.names["x"]
y = self.names["y"]
z = self.names["z"]
@ -512,7 +517,7 @@ class dump:
# wrap coords from outside box to inside
def wrap(self):
print "Wrapping dump ..."
print("Wrapping dump ...")
x = self.names["x"]
y = self.names["y"]
@ -534,7 +539,7 @@ class dump:
# unwrap coords from inside box to outside
def unwrap(self):
print "Unwrapping dump ..."
print("Unwrapping dump ...")
x = self.names["x"]
y = self.names["y"]
@ -557,7 +562,7 @@ class dump:
# if dynamic extra lines or triangles defined, owrap them as well
def owrap(self,other):
print "Wrapping to other ..."
print("Wrapping to other ...")
id = self.names["id"]
x = self.names["x"]
@ -574,9 +579,9 @@ class dump:
zprd = snap.zhi - snap.zlo
atoms = snap.atoms
ids = {}
for i in xrange(snap.natoms):
for i in range(snap.natoms):
ids[atoms[i][id]] = i
for i in xrange(snap.natoms):
for i in range(snap.natoms):
j = ids[atoms[i][iother]]
atoms[i][x] += (atoms[i][ix]-atoms[j][ix])*xprd
atoms[i][y] += (atoms[i][iy]-atoms[j][iy])*yprd
@ -589,11 +594,11 @@ class dump:
# convert column names assignment to a string, in column order
def names2str(self):
ncol = max(self.names.values()) #len(self.snaps[0].atoms[0])
pairs = self.names.items()
values = self.names.values()
pairs = list(self.names.items())
values = list(self.names.values())
ncol = len(pairs)
str = ""
for i in xrange(ncol):
for i in range(ncol):
if i in values: str += pairs[values.index(i)][0] + ' '
return str
@ -602,24 +607,24 @@ class dump:
# if arg = string, sort all steps by that column
# if arg = numeric, sort atoms in single step
def sort(self,*list, **kwargs):
def sort(self,*tslist, **kwargs):
# check whether to output or not
outputfl = True
if "output" in kwargs: outputfl = kwargs["output"]
if len(list) == 0:
if outputfl: print "Sorting selected snapshots ..."
if len(tslist) == 0:
if outputfl: print("Sorting selected snapshots ...")
id = self.names["id"]
for snap in self.snaps:
if snap.tselect: self.sort_one(snap,id)
elif type(list[0]) is types.StringType:
if outputfl: print "Sorting selected snapshots by %s ..." % list[0]
id = self.names[list[0]]
elif isinstance(tslist[0], str):
if outputfl: print("Sorting selected snapshots by %s ..." % tslist[0])
id = self.names[tslist[0]]
for snap in self.snaps:
if snap.tselect: self.sort_one(snap,id)
else:
i = self.findtime(list[0])
i = self.findtime(tslist[0])
id = self.names["id"]
self.sort_one(self.snaps[i],id)
@ -630,7 +635,7 @@ class dump:
atoms = snap.atoms
ids = atoms[:,id]
ordering = np.argsort(ids)
for i in xrange(len(atoms[0])):
for i in range(len(atoms[0])):
atoms[:,i] = np.take(atoms[:,i],ordering)
# --------------------------------------------------------------------
@ -642,33 +647,33 @@ class dump:
else: f = open(file,"a")
for snap in self.snaps:
if not snap.tselect: continue
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
if header:
print >>f,"ITEM: TIMESTEP"
print >>f,snap.time
print >>f,"ITEM: NUMBER OF ATOMS"
print >>f,snap.nselect
print >>f,"ITEM: BOX BOUNDS"
print >>f,snap.xlo,snap.xhi
print >>f,snap.ylo,snap.yhi
print >>f,snap.zlo,snap.zhi
print >>f,"ITEM: ATOMS",namestr
print("ITEM: TIMESTEP", file=f)
print(snap.time, file=f)
print("ITEM: NUMBER OF ATOMS", file=f)
print(snap.nselect, file=f)
print("ITEM: BOX BOUNDS", file=f)
print(snap.xlo,snap.xhi, file=f)
print(snap.ylo,snap.yhi, file=f)
print(snap.zlo,snap.zhi, file=f)
print("ITEM: ATOMS",namestr, file=f)
atoms = snap.atoms
nvalues = len(atoms[0])
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
line = ""
for j in xrange(nvalues):
for j in range(nvalues):
if (j < 2):
line += str(int(atoms[i][j])) + " "
else:
line += str(atoms[i][j]) + " "
print >>f,line
print(line, file=f)
f.close()
print "\n%d snapshots" % self.nselect
print("\n%d snapshots" % self.nselect)
# --------------------------------------------------------------------
# write one dump file per snapshot from current selection
@ -677,34 +682,34 @@ class dump:
if len(self.snaps): namestr = self.names2str()
for snap in self.snaps:
if not snap.tselect: continue
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
file = root + "." + str(snap.time)
f = open(file,"w")
print >>f,"ITEM: TIMESTEP"
print >>f,snap.time
print >>f,"ITEM: NUMBER OF ATOMS"
print >>f,snap.nselect
print >>f,"ITEM: BOX BOUNDS"
print >>f,snap.xlo,snap.xhi
print >>f,snap.ylo,snap.yhi
print >>f,snap.zlo,snap.zhi
print >>f,"ITEM: ATOMS",namestr
print("ITEM: TIMESTEP", file=f)
print(snap.time, file=f)
print("ITEM: NUMBER OF ATOMS", file=f)
print(snap.nselect, file=f)
print("ITEM: BOX BOUNDS", file=f)
print(snap.xlo,snap.xhi, file=f)
print(snap.ylo,snap.yhi, file=f)
print(snap.zlo,snap.zhi, file=f)
print("ITEM: ATOMS",namestr, file=f)
atoms = snap.atoms
nvalues = len(atoms[0])
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
line = ""
for j in xrange(nvalues):
for j in range(nvalues):
if (j < 2):
line += str(int(atoms[i][j])) + " "
else:
line += str(atoms[i][j]) + " "
print >>f,line
print(line, file=f)
f.close()
print "\n%d snapshots" % self.nselect
print("\n%d snapshots" % self.nselect)
# --------------------------------------------------------------------
# find min/max across all selected snapshots/atoms for a particular column
@ -716,7 +721,7 @@ class dump:
for snap in self.snaps:
if not snap.tselect: continue
atoms = snap.atoms
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
if atoms[i][icol] < min: min = atoms[i][icol]
if atoms[i][icol] > max: max = atoms[i][icol]
@ -726,15 +731,15 @@ class dump:
# set a column value via an equation for all selected snapshots
def set(self,eq):
print "Setting ..."
print("Setting ...")
pattern = "\$\w*"
list = re.findall(pattern,eq)
eqlist = re.findall(pattern,eq)
lhs = list[0][1:]
if not self.names.has_key(lhs):
lhs = eqlist[0][1:]
if lhs not in self.names:
self.newcolumn(lhs)
for item in list:
for item in eqlist:
name = item[1:]
column = self.names[name]
insert = "snap.atoms[i][%d]" % (column)
@ -743,25 +748,25 @@ class dump:
for snap in self.snaps:
if not snap.tselect: continue
for i in xrange(snap.natoms):
if snap.aselect[i]: exec ceq
for i in range(snap.natoms):
if snap.aselect[i]: exec(ceq)
# --------------------------------------------------------------------
# set a column value via an input vec for all selected snapshots/atoms
def setv(self,colname,vec):
print "Setting ..."
if not self.names.has_key(colname):
print("Setting ...")
if colname not in self.names:
self.newcolumn(colname)
icol = self.names[colname]
for snap in self.snaps:
if not snap.tselect: continue
if snap.nselect != len(vec):
raise StandardError,"vec length does not match # of selected atoms"
raise Exception("vec length does not match # of selected atoms")
atoms = snap.atoms
m = 0
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if snap.aselect[i]:
atoms[i][icol] = vec[m]
m += 1
@ -774,12 +779,12 @@ class dump:
icol = self.names[col]
id = self.names["id"]
ids = {}
for i in xrange(self.snaps[istep].natoms):
for i in range(self.snaps[istep].natoms):
ids[self.snaps[istep].atoms[i][id]] = i
for snap in self.snaps:
if not snap.tselect: continue
atoms = snap.atoms
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
j = ids[atoms[i][id]]
atoms[i][icol] = self.snaps[istep].atoms[j][icol]
@ -789,18 +794,18 @@ class dump:
def spread(self,old,n,new):
iold = self.names[old]
if not self.names.has_key(new): self.newcolumn(new)
if new not in self.names: self.newcolumn(new)
inew = self.names[new]
min,max = self.minmax(old)
print "min/max = ",min,max
print("min/max = ",min,max)
gap = max - min
invdelta = n/gap
for snap in self.snaps:
if not snap.tselect: continue
atoms = snap.atoms
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
ivalue = int((atoms[i][iold] - min) * invdelta) + 1
if ivalue > n: ivalue = n
@ -822,12 +827,12 @@ class dump:
# --------------------------------------------------------------------
# extract vector(s) of values for atom ID n at each selected timestep
def atom(self,n,*list):
if len(list) == 0:
raise StandardError, "no columns specified"
def atom(self,n,*tslist):
if len(tslist) == 0:
raise Exception("no columns specified")
columns = []
values = []
for name in list:
for name in tslist:
columns.append(self.names[name])
values.append(self.nselect * [0])
ncol = len(columns)
@ -837,40 +842,40 @@ class dump:
for snap in self.snaps:
if not snap.tselect: continue
atoms = snap.atoms
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if atoms[i][id] == n: break
if atoms[i][id] != n:
raise StandardError, "could not find atom ID in snapshot"
for j in xrange(ncol):
raise Exception("could not find atom ID in snapshot")
for j in range(ncol):
values[j][m] = atoms[i][columns[j]]
m += 1
if len(list) == 1: return values[0]
if len(tslist) == 1: return values[0]
else: return values
# --------------------------------------------------------------------
# extract vector(s) of values for selected atoms at chosen timestep
def vecs(self,n,*list):
def vecs(self,n,*tslist):
snap = self.snaps[self.findtime(n)]
if len(list) == 0:
raise StandardError, "no columns specified"
if len(tslist) == 0:
raise Exception("no columns specified")
columns = []
values = []
for name in list:
for name in tslist:
columns.append(self.names[name])
values.append(snap.nselect * [0])
ncol = len(columns)
m = 0
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
for j in xrange(ncol):
for j in range(ncol):
values[j][m] = snap.atoms[i][columns[j]]
m += 1
if len(list) == 1: return values[0]
if len(tslist) == 1: return values[0]
else: return values
# --------------------------------------------------------------------
@ -915,7 +920,7 @@ class dump:
def iterator(self,flag):
start = 0
if flag: start = self.iterate + 1
for i in xrange(start,self.nsnaps):
for i in range(start,self.nsnaps):
if self.snaps[i].tselect:
self.iterate = i
return i,self.snaps[i].time,1
@ -951,7 +956,7 @@ class dump:
# need Numeric/Numpy mode here
atoms = []
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
atom = snap.atoms[i]
atoms.append([atom[id],atom[type],atom[x],atom[y],atom[z]])
@ -970,7 +975,7 @@ class dump:
elif self.bondflag == 2:
tmp1,tmp2,tmp3,bondlist,tmp4,tmp5 = self.objextra.viz(time,1)
alist = {}
for i in xrange(len(atoms)): alist[int(atoms[i][0])] = i
for i in range(len(atoms)): alist[int(atoms[i][0])] = i
for bond in bondlist:
try:
i = alist[bond[2]]
@ -1004,9 +1009,9 @@ class dump:
# --------------------------------------------------------------------
def findtime(self,n):
for i in xrange(self.nsnaps):
for i in range(self.nsnaps):
if self.snaps[i].time == n: return i
raise StandardError, "no step %d exists" % n
raise Exception("no step %d exists" % n)
# --------------------------------------------------------------------
# return maximum box size across all selected snapshots
@ -1033,7 +1038,7 @@ class dump:
for snap in self.snaps:
if not snap.tselect: continue
atoms = snap.atoms
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
if atoms[i][icol] > max: max = atoms[i][icol]
return int(max)
@ -1046,7 +1051,7 @@ class dump:
# data object, grab bonds statically
if type(arg) is types.InstanceType and ".data" in str(arg.__class__):
if isinstance(arg, object) and ".data" in str(arg.__class__):
self.bondflag = 0
try:
bondlist = []
@ -1059,11 +1064,11 @@ class dump:
self.bondflag = 1
self.bondlist = bondlist
except:
raise StandardError,"could not extract bonds from data object"
raise Exception("could not extract bonds from data object")
# cdata object, grab tris and lines statically
elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
elif isinstance(arg, object) and ".cdata" in str(arg.__class__):
self.triflag = self.lineflag = 0
try:
tmp,tmp,tmp,tmp,tris,lines = arg.viz(0)
@ -1074,34 +1079,34 @@ class dump:
self.lineflag = 1
self.linelist = lines
except:
raise StandardError,"could not extract tris/lines from cdata object"
raise Exception("could not extract tris/lines from cdata object")
# mdump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
elif isinstance(arg, object) and ".mdump" in str(arg.__class__):
self.triflag = 2
self.objextra = arg
# bdump object, grab bonds dynamically
elif type(arg) is types.InstanceType and ".bdump" in str(arg.__class__):
elif isinstance(arg, object) and ".bdump" in str(arg.__class__):
self.bondflag = 2
self.objextra = arg
# ldump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".ldump" in str(arg.__class__):
elif isinstance(arg, object) and ".ldump" in str(arg.__class__):
self.lineflag = 2
self.objextra = arg
# tdump object, grab tris dynamically
elif type(arg) is types.InstanceType and ".tdump" in str(arg.__class__):
elif isinstance(arg, object) and ".tdump" in str(arg.__class__):
self.triflag = 2
self.objextra = arg
else:
raise StandardError,"unrecognized argument to dump.extra()"
raise Exception("unrecognized argument to dump.extra()")
# --------------------------------------------------------------------
@ -1140,7 +1145,7 @@ class tselect:
snap.tselect = 1
data.nselect = len(data.snaps)
data.aselect.all()
if outputfl: print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
if outputfl: print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
# --------------------------------------------------------------------
@ -1152,7 +1157,7 @@ class tselect:
data.snaps[i].tselect = 1
data.nselect = 1
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))
# --------------------------------------------------------------------
@ -1161,7 +1166,7 @@ class tselect:
for snap in data.snaps:
snap.tselect = 0
data.nselect = 0
print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
# --------------------------------------------------------------------
@ -1177,7 +1182,7 @@ class tselect:
snap.tselect = 0
data.nselect -= 1
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))
# --------------------------------------------------------------------
@ -1186,14 +1191,16 @@ class tselect:
snaps = data.snaps
cmd = "flag = " + teststr.replace("$t","snaps[i].time")
ccmd = compile(cmd,'','single')
for i in xrange(data.nsnaps):
for i in range(data.nsnaps):
if not snaps[i].tselect: continue
exec ccmd
ldict = {'data':data,'snaps':snaps,'i':i}
exec(ccmd,globals(),ldict)
flag = ldict['flag']
if not flag:
snaps[i].tselect = 0
data.nselect -= 1
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))
# --------------------------------------------------------------------
# atom selection class
@ -1210,12 +1217,12 @@ class aselect:
if len(args) == 0: # all selected timesteps
for snap in data.snaps:
if not snap.tselect: continue
for i in xrange(snap.natoms): snap.aselect[i] = 1
for i in range(snap.natoms): snap.aselect[i] = 1
snap.nselect = snap.natoms
else: # one timestep
n = data.findtime(args[0])
snap = data.snaps[n]
for i in xrange(snap.natoms): snap.aselect[i] = 1
for i in range(snap.natoms): snap.aselect[i] = 1
snap.nselect = snap.natoms
# --------------------------------------------------------------------
@ -1226,8 +1233,8 @@ class aselect:
# replace all $var with snap.atoms references and compile test string
pattern = "\$\w*"
list = re.findall(pattern,teststr)
for item in list:
testlist = re.findall(pattern,teststr)
for item in testlist:
name = item[1:]
column = data.names[name]
insert = "snap.atoms[i][%d]" % column
@ -1238,29 +1245,33 @@ class aselect:
if len(args) == 0: # all selected timesteps
for snap in data.snaps:
if not snap.tselect: continue
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
exec ccmd
ldict = {'snap':snap,'i':i}
exec(ccmd,globals(),ldict)
flag = ldict['flag']
if not flag:
snap.aselect[i] = 0
snap.nselect -= 1
for i in xrange(data.nsnaps):
for i in range(data.nsnaps):
if data.snaps[i].tselect:
print "%d atoms of %d selected in first step %d" % \
(data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time)
print("%d atoms of %d selected in first step %d" % \
(data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
break
for i in xrange(data.nsnaps-1,-1,-1):
for i in range(data.nsnaps-1,-1,-1):
if data.snaps[i].tselect:
print "%d atoms of %d selected in last step %d" % \
(data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time)
print("%d atoms of %d selected in last step %d" % \
(data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
break
else: # one timestep
n = data.findtime(args[0])
snap = data.snaps[n]
for i in xrange(snap.natoms):
for i in range(snap.natoms):
if not snap.aselect[i]: continue
exec ccmd
ldict = {'snap':snap,'i':i}
exec(ccmd,globals(),ldict)
flag = ldict['flag']
if not flag:
snap.aselect[i] = 0
snap.nselect -= 1

11
src/dump2force.py
View File

@ -27,6 +27,7 @@ and dump match the format here - this will be checked in future!
"""
from __future__ import print_function, absolute_import
from evtk.vtk import VtkFile, VtkGroup, VtkUnstructuredGrid
from bdump import bdump
import numpy as np
@ -80,7 +81,7 @@ timestep = forcedata.next()
# NOTE: the first timesteps are often blank, and then natoms returns 0, so this doesn't really work...
#
if forcedata.snaps[fileindex].natoms !=0 and len(forcedata.snaps[0].atoms[0]) < 12:
print "Error - dump file requires at least all parameters from a compute pair/gran/local id pos force (12 in total)"
print("Error - dump file requires at least all parameters from a compute pair/gran/local id pos force (12 in total)")
sys.exit()
# loop through available timesteps
@ -104,7 +105,7 @@ while timestep >= 0:
if forcedata.snaps[fileindex].natoms == 0:
vtufile = fileprefix+'_'+str(timestep)+'.vtu'
vtufile = os.path.join(outputdir,vtufile)
vtuwrite = file(vtufile,'w')
vtuwrite = open(vtufile,'w')
vtuwrite.write("""<?xml version="1.0"?>
<VTKFile byte_order="LittleEndian" version="0.1" type="UnstructuredGrid">
<UnstructuredGrid>
@ -134,8 +135,8 @@ while timestep >= 0:
nconnex = ncells - nperiodic
# extract the IDs as an array of integers
id1 = np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["id1"]],dtype=long)
id2 = np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["id2"]],dtype=long)
id1 = np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["id1"]],dtype=int)
id2 = np.array(forcedata.snaps[fileindex].atoms[:,forcedata.names["id2"]],dtype=int)
# and convert to lists
id1 = id1.tolist()
@ -153,7 +154,7 @@ while timestep >= 0:
# number of points = number of unique IDs (particles)
npoints = len(ids)
print 'Timestep:',str(timestep),'npoints=',str(npoints),'ncells=',str(ncells),'nperiodic=',nperiodic, 'nconnex=',str(nconnex)
print('Timestep:',str(timestep),'npoints=',str(npoints),'ncells=',str(ncells),'nperiodic=',nperiodic, 'nconnex=',str(nconnex))
# ******************************************

233
src/ensight.py
View File

@ -8,6 +8,11 @@
# ensight tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, types
oneline = "Convert LAMMPS snapshots or meshes to Ensight format"
docstr = """
@ -50,10 +55,6 @@ e.single(N) same args as one() prepended by N, but write a single snap
# which = 0 for particles, 1 for elements
# change = 0 for unchanging mesh coords, 1 for changing mesh coords (def = 0)
# Imports and external programs
import sys, types
# Class definition
class ensight:
@ -64,16 +65,16 @@ class ensight:
self.change = 0
self.maxtype = 0
self.data = data
if type(data) is types.InstanceType and ".dump" in str(data.__class__):
if isinstance(data, object) and ".dump" in str(data.__class__):
self.which = 0
elif type(data) is types.InstanceType and ".data" in str(data.__class__):
elif isinstance(data, object) and ".data" in str(data.__class__):
self.which = 0
elif type(data) is types.InstanceType and ".mdump" in str(data.__class__):
elif isinstance(data, object) and ".mdump" in str(data.__class__):
self.which = 1
elif type(data) is types.InstanceType and ".cdata" in str(data.__class__):
elif isinstance(data, object) and ".cdata" in str(data.__class__):
self.which = 1
else:
raise StandardError,"unrecognized object passed to ensight"
raise Exception("unrecognized object passed to ensight")
# --------------------------------------------------------------------
@ -114,34 +115,34 @@ class ensight:
if flag == -1: break
if self.which == 0:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,atoms,bonds,tris,lines = self.data.viz(which)
self.coord_file_atoms(f,box,atoms)
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
elif self.change == 0 and first:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,nodes,elements,nvalues,evalues = self.data.mviz(which)
self.coord_file_elements(f,box,nodes,elements)
etype = len(elements[0])
first = 0
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
elif self.change:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,nodes,elements,nvalues,evalues = self.data.mviz(which)
self.coord_file_elements(f,box,nodes,elements)
etype = len(elements[0])
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
for i in range(len(pairs)):
print >>vfiles[i],"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=vfiles[i])
values = self.data.vecs(time,pairs[i][0])
if self.which == 0:
self.variable_file_atoms(vfiles[i],pairs[i][1],atoms,values)
else:
self.variable_file_elements(vfiles[i],pairs[i][1],etype,values)
print >>vfiles[i],"END TIME STEP"
print("END TIME STEP", file=vfiles[i])
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
@ -150,7 +151,7 @@ class ensight:
f.close()
for f in vfiles: f.close()
print "\nwrote %s snapshots in Ensight format" % n
print("\nwrote %s snapshots in Ensight format" % n)
# --------------------------------------------------------------------
@ -181,41 +182,41 @@ class ensight:
first = 1
n = etype = 0
while 1:
time = self.data.next()
time = next(self.data)
if time == -1: break
times.append(time)
self.data.tselect.one(time)
self.data.delete()
if self.which == 0:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,atoms,bonds,tris,lines = self.data.viz(0)
self.coord_file_atoms(f,box,atoms)
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
elif self.change == 0 and first:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,nodes,elements,nvalues,evalues = self.data.mviz(0)
self.coord_file_elements(f,box,nodes,elements)
etype = len(elements[0])
first = 0
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
elif self.change:
print >>f,"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=f)
time,box,nodes,elements,nvalues,evalues = self.data.mviz(0)
self.coord_file_elements(f,box,nodes,elements)
etype = len(elements[0])
print >>f,"END TIME STEP"
print("END TIME STEP", file=f)
for i in range(len(pairs)):
print >>vfiles[i],"BEGIN TIME STEP"
print("BEGIN TIME STEP", file=vfiles[i])
values = self.data.vecs(time,pairs[i][0])
if self.which == 0:
self.variable_file_atoms(vfiles[i],pairs[i][1],atoms,values)
else:
self.variable_file_elements(vfiles[i],pairs[i][1],etype,values)
print >>vfiles[i],"END TIME STEP"
print("END TIME STEP", file=vfiles[i])
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
@ -230,7 +231,7 @@ class ensight:
self.case_file(f,root,pairs,0,len(times),times)
f.close()
print "\nwrote %s snapshots in Ensight format" % n
print("\nwrote %s snapshots in Ensight format" % n)
# --------------------------------------------------------------------
@ -311,11 +312,11 @@ class ensight:
self.variable_file_elements(f,pairs[i][1],etype,values)
f.close()
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
print "\nwrote %s snapshots in Ensight format" % n
print("\nwrote %s snapshots in Ensight format" % n)
# --------------------------------------------------------------------
@ -367,55 +368,55 @@ class ensight:
# write Ensight case file
def case_file(self,f,root,pairs,multifile,nsnaps,times):
print >>f,"# Ensight case file\n"
print >>f,"FORMAT\ntype: ensight gold\n"
print("# Ensight case file\n", file=f)
print("FORMAT\ntype: ensight gold\n", file=f)
if self.which == 0:
if multifile:
# print >>f,"GEOMETRY\nmodel: %s****.xyz change_coords_only\n" % root
print >>f,"GEOMETRY\nmodel: %s****.xyz\n" % root
print("GEOMETRY\nmodel: %s****.xyz\n" % root, file=f)
else:
# print >>f,"GEOMETRY\nmodel: 1 1 %s.xyz change_coords_only\n" % root
print >>f,"GEOMETRY\nmodel: 1 1 %s.xyz\n" % root
print("GEOMETRY\nmodel: 1 1 %s.xyz\n" % root, file=f)
else:
if self.change == 0:
print >>f,"GEOMETRY\nmodel: %s.xyz\n" % root
print("GEOMETRY\nmodel: %s.xyz\n" % root, file=f)
elif multifile:
print >>f,"GEOMETRY\nmodel: %s****.xyz\n" % root
print("GEOMETRY\nmodel: %s****.xyz\n" % root, file=f)
else:
print >>f,"GEOMETRY\nmodel: 1 1 %s.xyz\n" % root
print("GEOMETRY\nmodel: 1 1 %s.xyz\n" % root, file=f)
if len(pairs):
print >>f,"VARIABLE"
print("VARIABLE", file=f)
for pair in pairs:
if self.which == 0:
if multifile:
print >>f,"scalar per node: %s %s****.%s" % (pair[1],root,pair[0])
print("scalar per node: %s %s****.%s" % (pair[1],root,pair[0]), file=f)
else:
print >>f,"scalar per node: 1 1 %s %s.%s" % (pair[1],root,pair[0])
print("scalar per node: 1 1 %s %s.%s" % (pair[1],root,pair[0]), file=f)
else:
if multifile:
print >>f,"scalar per element: %s %s****.%s" % (pair[1],root,pair[0])
print("scalar per element: %s %s****.%s" % (pair[1],root,pair[0]), file=f)
else:
print >>f,"scalar per element: 1 1 %s %s.%s" % (pair[1],root,pair[0])
print >>f
print("scalar per element: 1 1 %s %s.%s" % (pair[1],root,pair[0]), file=f)
print(file=f)
print >>f,"TIME"
print >>f,"time set: 1"
print >>f,"number of steps:",nsnaps
print >>f,"filename start number: 0"
print >>f,"filename increment: 1"
print >>f,"time values:"
print("TIME", file=f)
print("time set: 1", file=f)
print("number of steps:",nsnaps, file=f)
print("filename start number: 0", file=f)
print("filename increment: 1", file=f)
print("time values:", file=f)
for i in range(nsnaps):
print >>f,times[i],
if i % 10 == 9: print >>f
print >>f
print >>f
print(times[i], end=' ', file=f)
if i % 10 == 9: print(file=f)
print(file=f)
print(file=f)
if not multifile:
print >>f,"FILE"
print >>f,"file set: 1"
print >>f,"number of steps:",nsnaps
print("FILE", file=f)
print("file set: 1", file=f)
print("number of steps:",nsnaps, file=f)
# --------------------------------------------------------------------
# write Ensight coordinates for atoms
@ -423,65 +424,65 @@ class ensight:
# one part = coords for all atoms of a single type
def coord_file_atoms(self,f,box,atoms):
print >>f,"Particle geometry\nfor a collection of atoms"
print >>f,"node id given"
print >>f,"element id off"
print >>f,"extents"
print >>f,"%12.5e%12.5e" % (box[0],box[3])
print >>f,"%12.5e%12.5e" % (box[1],box[4])
print >>f,"%12.5e%12.5e" % (box[2],box[5])
print("Particle geometry\nfor a collection of atoms", file=f)
print("node id given", file=f)
print("element id off", file=f)
print("extents", file=f)
print("%12.5e%12.5e" % (box[0],box[3]), file=f)
print("%12.5e%12.5e" % (box[1],box[4]), file=f)
print("%12.5e%12.5e" % (box[2],box[5]), file=f)
for type in xrange(1,self.maxtype+1):
print >>f,"part"
print >>f,"%10d" % type
print >>f,"type",type
print >>f,"coordinates"
for type in range(1,self.maxtype+1):
print("part", file=f)
print("%10d" % type, file=f)
print("type",type, file=f)
print("coordinates", file=f)
group = [atom for atom in atoms if int(atom[1]) == type]
print >>f,"%10d" % len(group)
for atom in group: print >>f,"%10d" % int(atom[0])
for atom in group: print >>f,"%12.5e" % atom[2]
for atom in group: print >>f,"%12.5e" % atom[3]
for atom in group: print >>f,"%12.5e" % atom[4]
print >>f,"point"
print >>f,"%10d" % len(group)
for i in xrange(1,len(group)+1): print >>f,"%10d" % i
print("%10d" % len(group), file=f)
for atom in group: print("%10d" % int(atom[0]), file=f)
for atom in group: print("%12.5e" % atom[2], file=f)
for atom in group: print("%12.5e" % atom[3], file=f)
for atom in group: print("%12.5e" % atom[4], file=f)
print("point", file=f)
print("%10d" % len(group), file=f)
for i in range(1,len(group)+1): print("%10d" % i, file=f)
# --------------------------------------------------------------------
# write Ensight coordinates for elements
def coord_file_elements(self,f,box,nodes,elements):
print >>f,"Element geometry\nfor a collection of elements"
print >>f,"node id given"
print >>f,"element id given"
print >>f,"extents"
print >>f,"%12.5e%12.5e" % (box[0],box[3])
print >>f,"%12.5e%12.5e" % (box[1],box[4])
print >>f,"%12.5e%12.5e" % (box[2],box[5])
print("Element geometry\nfor a collection of elements", file=f)
print("node id given", file=f)
print("element id given", file=f)
print("extents", file=f)
print("%12.5e%12.5e" % (box[0],box[3]), file=f)
print("%12.5e%12.5e" % (box[1],box[4]), file=f)
print("%12.5e%12.5e" % (box[2],box[5]), file=f)
print >>f,"part"
print >>f,"%10d" % 1
print >>f,"all elements"
print >>f,"coordinates"
print >>f,"%10d" % len(nodes)
for node in nodes: print >>f,"%10d" % int(node[0])
for node in nodes: print >>f,"%12.5e" % node[2]
for node in nodes: print >>f,"%12.5e" % node[3]
for node in nodes: print >>f,"%12.5e" % node[4]
print("part", file=f)
print("%10d" % 1, file=f)
print("all elements", file=f)
print("coordinates", file=f)
print("%10d" % len(nodes), file=f)
for node in nodes: print("%10d" % int(node[0]), file=f)
for node in nodes: print("%12.5e" % node[2], file=f)
for node in nodes: print("%12.5e" % node[3], file=f)
for node in nodes: print("%12.5e" % node[4], file=f)
if len(elements[0]) == 5: print >>f,"tria3"
elif len(elements[0]) == 6: print >>f,"tetra4"
else: raise StandardError,"unrecognized element type"
print >>f,"%10d" % len(elements)
if len(elements[0]) == 5: print("tria3", file=f)
elif len(elements[0]) == 6: print("tetra4", file=f)
else: raise Exception("unrecognized element type")
print("%10d" % len(elements), file=f)
for element in elements: print >>f,"%10d" % int(element[0])
for element in elements: print("%10d" % int(element[0]), file=f)
if len(elements[0]) == 5:
for element in elements:
print >>f,"%10d%10d%10d" % \
(int(element[2]),int(element[3]),int(element[4]))
print("%10d%10d%10d" % \
(int(element[2]),int(element[3]),int(element[4])), file=f)
elif len(elements[0]) == 6:
for element in elements:
print >>f,"%10d%10d%10d%10d" % \
(int(element[2]),int(element[3]),int(element[4]),int(element[5]))
print("%10d%10d%10d%10d" % \
(int(element[2]),int(element[3]),int(element[4]),int(element[5])), file=f)
# --------------------------------------------------------------------
# write Ensight variable values for atoms
@ -489,22 +490,22 @@ class ensight:
# one part = values for all atoms of a single type
def variable_file_atoms(self,f,name,atoms,values):
print >>f,"Particle %s" % name
for type in xrange(1,self.maxtype+1):
print >>f,"part"
print >>f,"%10d" % type
print >>f,"coordinates"
group = [values[i] for i in xrange(len(atoms))
print("Particle %s" % name, file=f)
for type in range(1,self.maxtype+1):
print("part", file=f)
print("%10d" % type, file=f)
print("coordinates", file=f)
group = [values[i] for i in range(len(atoms))
if int(atoms[i][1]) == type]
for value in group: print >>f,"%12.5e" % value
for value in group: print("%12.5e" % value, file=f)
# --------------------------------------------------------------------
# write Ensight variable values for elements
def variable_file_elements(self,f,name,etype,values):
print >>f,"Element %s" % name
print >>f,"part"
print >>f,"%10d" % 1
if etype == 5: print >>f,"tria3"
elif etype == 6: print >>f,"tetra4"
for value in values: print >>f,"%12.5e" % value
print("Element %s" % name, file=f)
print("part", file=f)
print("%10d" % 1, file=f)
if etype == 5: print("tria3", file=f)
elif etype == 6: print("tetra4", file=f)
for value in values: print("%12.5e" % value, file=f)

68
src/gl.py
View File

@ -8,6 +8,16 @@
# gl tool
# Imports and external programs
from __future__ import print_function, absolute_import
from math import sin,cos,sqrt,pi,acos
from OpenGL.Tk import *
from OpenGL.GLUT import *
from PIL import Image
from vizinfo import vizinfo
oneline = "3d interactive visualization via OpenGL"
docstr = """
@ -122,14 +132,6 @@ g.sview(theta,phi,x,y,scale,up) set all view parameters
# up[3] = screen up direction in simulation box (unit vector)
# right[3] = screen right direction in simulation box (unit vector)
# Imports and external programs
from math import sin,cos,sqrt,pi,acos
from OpenGL.Tk import *
from OpenGL.GLUT import *
import Image
from vizinfo import vizinfo
# Class definition
class gl:
@ -442,8 +444,8 @@ class gl:
# --------------------------------------------------------------------
def shift(self,x,y):
self.xshift = x;
self.yshift = y;
self.xshift = x
self.yshift = y
self.setview()
self.w.tkRedraw()
@ -500,7 +502,7 @@ class gl:
# add GL-specific info to each bond
def reload(self):
print "Loading data into gl tool ..."
print("Loading data into gl tool ...")
data = self.data
self.timeframes = []
@ -528,9 +530,9 @@ class gl:
self.triframes.append(tris)
self.lineframes.append(lines)
print time,
print(time, end=' ')
sys.stdout.flush()
print
print()
self.nframes = len(self.timeframes)
self.distance = compute_distance(self.boxframes[0])
@ -652,7 +654,7 @@ class gl:
self.w.tkRedraw()
self.save(file)
print time,
print(time, end=' ')
sys.stdout.flush()
i += 1
n += 1
@ -707,11 +709,11 @@ class gl:
self.w.tkRedraw()
self.save(file)
print n,
print(n, end=' ')
sys.stdout.flush()
n += 1
print "\n%d images" % ncount
print("\n%d images" % ncount)
# --------------------------------------------------------------------
@ -777,7 +779,7 @@ class gl:
ncolor = self.vizinfo.nlcolor
for line in self.linedraw:
itype = int(line[1])
if itype > ncolor: raise StandardError,"line type too big"
if itype > ncolor: raise Exception("line type too big")
red,green,blue = self.vizinfo.lcolor[itype]
glColor3f(red,green,blue)
thick = self.vizinfo.lrad[itype]
@ -826,7 +828,7 @@ class gl:
for bond in self.bonddraw:
if bond[10] > bound: continue
itype = int(bond[1])
if itype > ncolor: raise StandardError,"bond type too big"
if itype > ncolor: raise Exception("bond type too big")
red,green,blue = self.vizinfo.bcolor[itype]
rad = self.vizinfo.brad[itype]
glPushMatrix()
@ -849,7 +851,7 @@ class gl:
ncolor = self.vizinfo.ntcolor
for tri in self.tridraw:
itype = int(tri[1])
if itype > ncolor: raise StandardError,"tri type too big"
if itype > ncolor: raise Exception("tri type too big")
red,green,blue = self.vizinfo.tcolor[itype]
glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,[red,green,blue,1.0]);
glMaterialf(GL_FRONT_AND_BACK,GL_SHININESS,self.shiny);
@ -907,7 +909,7 @@ class gl:
ymin >= ylo and ymax <= yhi and zmin >= zlo and zmax <= zhi:
if bond[10] > bound: continue
itype = int(bond[1])
if itype > ncolor: raise StandardError,"bond type too big"
if itype > ncolor: raise Exception("bond type too big")
red,green,blue = self.vizinfo.bcolor[itype]
rad = self.vizinfo.brad[itype]
glPushMatrix()
@ -939,7 +941,7 @@ class gl:
ymin >= ylo and ymax <= yhi and \
zmin >= zlo and zmax <= zhi:
itype = int(tri[1])
if itype > ncolor: raise StandardError,"tri type too big"
if itype > ncolor: raise Exception("tri type too big")
red,green,blue = self.vizinfo.tcolor[itype]
glMaterialfv(GL_FRONT_AND_BACK,GL_EMISSION,
[red,green,blue,1.0]);
@ -991,7 +993,7 @@ class gl:
# create new calllist for each atom type
for itype in xrange(1,self.vizinfo.nacolor+1):
for itype in range(1,self.vizinfo.nacolor+1):
if self.calllist[itype]: glDeleteLists(self.calllist[itype],1)
ilist = glGenLists(1)
self.calllist[itype] = ilist
@ -1101,7 +1103,8 @@ class gl:
pstring = glReadPixels(0,0,self.xpixels,self.ypixels,
GL_RGBA,GL_UNSIGNED_BYTE)
snapshot = Image.fromstring("RGBA",(self.xpixels,self.ypixels),pstring)
#snapshot = Image.fromstring("RGBA",(self.xpixels,self.ypixels),pstring)
snapshot = Image.frombytes("RGBA",(self.xpixels,self.ypixels),pstring)
snapshot = snapshot.transpose(Image.FLIP_TOP_BOTTOM)
if not file: file = self.file
@ -1110,8 +1113,11 @@ class gl:
# --------------------------------------------------------------------
def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45)
rlist = list(range(100))
#self.vizinfo.setcolors("atom",list(range(100)),"loop")
#self.vizinfo.setradii("atom",list(range(100)),0.45)
self.vizinfo.setcolors("atom",rlist,"loop")
self.vizinfo.setradii("atom",rlist,0.45)
self.make_atom_calllist()
self.cachelist = -self.cachelist
self.w.tkRedraw()
@ -1119,24 +1125,24 @@ class gl:
# --------------------------------------------------------------------
def bdef(self):
self.vizinfo.setcolors("bond",range(100),"loop")
self.vizinfo.setradii("bond",range(100),0.25)
self.vizinfo.setcolors("bond",list(range(100)),"loop")
self.vizinfo.setradii("bond",list(range(100)),0.25)
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0)
self.vizinfo.setcolors("tri",list(range(100)),"loop")
self.vizinfo.setfills("tri",list(range(100)),0)
self.cachelist = -self.cachelist
self.w.tkRedraw()
# --------------------------------------------------------------------
def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25)
self.vizinfo.setcolors("line",list(range(100)),"loop")
self.vizinfo.setradii("line",list(range(100)),0.25)
self.cachelist = -self.cachelist
self.w.tkRedraw()

31
src/gnu.py
View File

@ -8,6 +8,11 @@
# gnu tool
# Imports and external programs
from __future__ import print_function, division, absolute_import
import types, os
oneline = "Create plots via GnuPlot plotting program"
docstr = """
@ -82,10 +87,6 @@ g.curve(N,'r') set color of curve N
# figures = list of figure objects with each plot's attributes
# so they aren't lost between replots
# Imports and external programs
import types, os
try: from DEFAULTS import PIZZA_GNUPLOT
except: PIZZA_GNUPLOT = "gnuplot"
try: from DEFAULTS import PIZZA_GNUTERM
@ -119,7 +120,7 @@ class gnu:
def enter(self):
while 1:
command = raw_input("gnuplot> ")
command = input("gnuplot> ")
if command == "quit" or command == "exit": return
self.__call__(command)
@ -129,15 +130,15 @@ class gnu:
def plot(self,*vectors):
if len(vectors) == 1:
file = self.file + ".%d.1" % self.current
linear = range(len(vectors[0]))
linear = list(range(len(vectors[0])))
self.export(file,linear,vectors[0])
self.figures[self.current-1].ncurves = 1
else:
if len(vectors) % 2: raise StandardError,"vectors must come in pairs"
if len(vectors) % 2: raise Exception("vectors must come in pairs")
for i in range(0,len(vectors),2):
file = self.file + ".%d.%d" % (self.current,i/2+1)
file = self.file + ".%d.%d" % (self.current,i//2+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()
# --------------------------------------------------------------------
@ -167,13 +168,13 @@ class gnu:
def export(self,filename,*vectors):
n = len(vectors[0])
for vector in vectors:
if len(vector) != n: raise StandardError,"vectors must be same length"
if len(vector) != n: raise Exception("vectors must be same length")
f = open(filename,'w')
nvec = len(vectors)
for i in xrange(n):
for j in xrange(nvec):
print >>f,vectors[j][i],
print >>f
for i in range(n):
for j in range(nvec):
print(vectors[j][i], end=' ', file=f)
print(file=f)
f.close()
# --------------------------------------------------------------------
@ -353,7 +354,7 @@ class gnu:
for i in range(fig.ncurves):
file = self.file + ".%d.%d" % (self.current,i+1)
if len(fig.colors) > i and fig.colors[i]:
cmd += "'" + file + "' using 1:2 with line %d, " % fig.colors[i]
cmd += "'" + file + "' using 1:2 with lines lc %d, " % fig.colors[i]
else:
cmd += "'" + file + "' using 1:2 with lines, "
self.__call__(cmd[:-2])

10
src/histo.py
View File

@ -43,7 +43,7 @@ class histo:
if dim == 'x': idim = 2
elif dim == 'y': idim = 3
elif dim == 'z': idim = 4
else: raise StandardError,"illegal dim value"
else: raise Exception("illegal dim value")
y = nbins*[0]
@ -78,9 +78,9 @@ class histo:
n += 1
x = nbins*[0]
for i in xrange(nbins): x[i] = (i+0.5)*delta
for i in range(nbins): x[i] = (i+0.5)*delta
print "histogram snapshots = ",n
print "histogram counts (per snap) = %d (%g)" % (count,float(count)/n)
print "histogram bounds = ",lo,hi
print("histogram snapshots = ",n)
print("histogram counts (per snap) = %d (%g)" % (count,float(count)/n))
print("histogram bounds = ",lo,hi)
return x,y

44
src/image.py
View File

@ -8,6 +8,22 @@
# image tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, os, re, glob
try:
import commands
except ImportError:
import subprocess as commands
from math import *
try:
from Tkinter import *
except ImportError:
from tkinter import *
import Pmw
from PIL import Image
oneline = "View and manipulate images"
docstr = """
@ -46,14 +62,6 @@ i.montage("-geometry 512x512","i*.png","new.png") 1st arg is switch
# Variables
# Imports and external programs
import sys, os, commands, re, glob
from math import *
from Tkinter import *
import Pmw
import Image,ImageTk
try: from DEFAULTS import PIZZA_CONVERT
except: PIZZA_CONVERT = "convert"
try: from DEFAULTS import PIZZA_MONTAGE
@ -77,7 +85,7 @@ class image:
list = str.split(filestr)
files = []
for file in list: files += glob.glob(file)
if len(files) == 0: raise StandardError, "no image files to load"
if len(files) == 0: raise Exception("no image files to load")
# grab Tk instance from main
@ -93,7 +101,7 @@ class image:
pane = scroll.interior()
ncolumns = 4
for i in xrange(len(files)):
for i in range(len(files)):
# create new row frame if 1st in column
@ -107,7 +115,7 @@ class image:
imt.thumbnail((60,60),Image.ANTIALIAS)
basename = os.path.basename(files[i])
imt.save("tmp." + basename)
thumbnail = ImageTk.PhotoImage(file = "tmp." + basename)
thumbnail = PhotoImage(file = "tmp." + basename)
os.remove("tmp." + basename)
# read in full size image
@ -115,7 +123,7 @@ class image:
# create button that calls the thumbnail, label with filename
# buttton needs to store thumbnail else it is garbage collected
big = ImageTk.PhotoImage(file=files[i])
big = PhotoImage(file=files[i])
obj = thumbnails(gui,files[i],big,thumbnail)
Button(oneframe,image=thumbnail,command=obj.display).pack(side=TOP)
Label(oneframe,text=basename).pack(side=BOTTOM)
@ -150,17 +158,17 @@ class image:
middle = re.search(expr,file1).group(1)
file2 = "%s%s%s" % (pre2,middle,post2)
cmd = "%s %s %s %s" % (PIZZA_CONVERT,switch,file1,file2)
print middle,
print(middle, end=' ')
sys.stdout.flush()
commands.getoutput(cmd)
print
print()
# --------------------------------------------------------------------
# wrapper on ImageMagick montage command
def montage(self,switch,*fileargs):
nsets = len(fileargs)
if nsets < 2: raise StandardError,"montage requires 2 or more file args"
if nsets < 2: raise Exception("montage requires 2 or more file args")
for i in range(nsets):
if fileargs[i].find('*') < 0:
@ -174,7 +182,7 @@ class image:
for i in range(nsets-1):
filesets.append(glob.glob(fileargs[i]))
if len(filesets[-1]) != nfiles:
raise StandardError,"each montage arg must represent equal # of files"
raise Exception("each montage arg must represent equal # of files")
index = fileargs[0].index('*')
pre1 = fileargs[0][:index]
@ -191,9 +199,9 @@ class image:
fileN = "%s%s%s" % (preN,middle,postN)
cmd += " %s" % fileN
commands.getoutput(cmd)
print middle,
print(middle, end=' ')
sys.stdout.flush()
print
print()
# --------------------------------------------------------------------
# thumbnail class

40
src/ldump.py
View File

@ -8,6 +8,13 @@
# ldump tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, types
import functools
from os import popen
oneline = "Read dump files with line segment info"
docstr = """
@ -67,11 +74,6 @@ l.owrap(...) wrap lines to same image as their atoms
# xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float)
# atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
# Imports and external programs
import sys, commands, re, glob, types
from os import popen
try:
import numpy as np
oldnumeric = False
@ -99,7 +101,7 @@ class ldump:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no ldump file specified"
raise Exception("no ldump file specified")
if len(list) == 1:
self.increment = 0
@ -124,26 +126,26 @@ class ldump:
snap = self.read_snapshot(f)
while snap:
self.snaps.append(snap)
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
snap = self.read_snapshot(f)
f.close()
print
print()
# sort entries by timestep, cull duplicates
self.snaps.sort(self.compare_time)
self.snaps.sort(key = functools.cmp_to_key(self.compare_time))
self.cull()
self.nsnaps = len(self.snaps)
print "read %d snapshots" % self.nsnaps
print("read %d snapshots" % self.nsnaps)
# --------------------------------------------------------------------
# read next snapshot from list of files
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
# read next snapshot in current file using eof as pointer
# if fail, try next file
@ -197,14 +199,14 @@ class ldump:
if snap.natoms:
words = f.readline().split()
ncol = len(words)
for i in xrange(1,snap.natoms):
for i in range(1,snap.natoms):
words += f.readline().split()
floats = map(float,words)
floats = list(map(float,words))
if oldnumeric: atoms = np.zeros((snap.natoms,ncol),np.Float)
else: atoms = np.zeros((snap.natoms,ncol),np.float)
start = 0
stop = ncol
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atoms[i] = floats[start:stop]
start = stop
stop += ncol
@ -219,7 +221,7 @@ class ldump:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "ldump map() requires pairs of mappings"
raise Exception("ldump map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -249,9 +251,9 @@ class ldump:
# --------------------------------------------------------------------
def findtime(self,n):
for i in xrange(self.nsnaps):
for i in range(self.nsnaps):
if self.snaps[i].time == n: return i
raise StandardError, "no step %d exists" % n
raise Exception("no step %d exists" % n)
# --------------------------------------------------------------------
# delete successive snapshots with duplicate time stamp
@ -293,7 +295,7 @@ class ldump:
# don't add line if all 4 values are 0 since not a line
lines = []
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atom = snap.atoms[i]
e1x = atom[end1x]
e1y = atom[end1y]
@ -323,7 +325,7 @@ class ldump:
# 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
for i in xrange(snap.natoms):
for i in range(snap.natoms):
tag = atoms[i][id]
idump = idsdump[tag]
jdump = idsdump[atomsdump[idump][iother]]

64
src/log.py
View File

@ -8,6 +8,13 @@
# log tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob
import functools
from os import popen
oneline = "Read LAMMPS log files and extract thermodynamic data"
docstr = """
@ -50,11 +57,6 @@ l.write("file.txt","Time","PE",...) write listed vectors to a file
# increment = 1 if log file being read incrementally
# eof = ptr into incremental file for where to start next read
# Imports and external programs
import sys, re, glob
from os import popen
try: tmp = PIZZA_GUNZIP
except: PIZZA_GUNZIP = "gunzip"
@ -76,14 +78,14 @@ class log:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no log file specified"
raise Exception("no log file specified")
if len(list) == 1:
self.increment = 0
self.read_all()
else:
if len(self.flist) > 1:
raise StandardError,"can only incrementally read one log file"
raise Exception("can only incrementally read one log file")
self.increment = 1
self.eof = 0
@ -92,24 +94,24 @@ class log:
def read_all(self):
self.read_header(self.flist[0])
if self.nvec == 0: raise StandardError,"log file has no values"
if self.nvec == 0: raise Exception("log file has no values")
# read all files
for file in self.flist: self.read_one(file)
print
print()
# sort entries by timestep, cull duplicates
self.data.sort(self.compare)
self.data.sort(key = functools.cmp_to_key(self.compare))
self.cull()
self.nlen = len(self.data)
print "read %d log entries" % self.nlen
print("read %d log entries" % self.nlen)
# --------------------------------------------------------------------
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
if self.nvec == 0:
try: open(self.flist[0],'r')
@ -124,11 +126,11 @@ class log:
def get(self,*keys):
if len(keys) == 0:
raise StandardError, "no log vectors specified"
raise Exception("no log vectors specified")
map = []
for key in keys:
if self.ptr.has_key(key):
if key in self.ptr:
map.append(self.ptr[key])
else:
count = 0
@ -139,12 +141,12 @@ class log:
if count == 1:
map.append(index)
else:
raise StandardError, "unique log vector %s not found" % key
raise Exception("unique log vector %s not found" % key)
vecs = []
for i in range(len(keys)):
vecs.append(self.nlen * [0])
for j in xrange(self.nlen):
for j in range(self.nlen):
vecs[i][j] = self.data[j][map[i]]
if len(keys) == 1: return vecs[0]
@ -156,7 +158,7 @@ class log:
if len(keys):
map = []
for key in keys:
if self.ptr.has_key(key):
if key in self.ptr:
map.append(self.ptr[key])
else:
count = 0
@ -167,15 +169,15 @@ class log:
if count == 1:
map.append(index)
else:
raise StandardError, "unique log vector %s not found" % key
raise Exception("unique log vector %s not found" % key)
else:
map = range(self.nvec)
map = list(range(self.nvec))
f = open(filename,"w")
for i in xrange(self.nlen):
for j in xrange(len(map)):
print >>f,self.data[i][map[j]],
print >>f
for i in range(self.nlen):
for j in range(len(map)):
print(self.data[i][map[j]], end=' ', file=f)
print(file=f)
f.close()
# --------------------------------------------------------------------
@ -241,18 +243,18 @@ class log:
# --------------------------------------------------------------------
def read_one(self,*list):
def read_one(self,*flist):
# if 2nd arg exists set file ptr to that value
# read entire (rest of) file into txt
file = list[0]
file = flist[0]
if file[-3:] == ".gz":
f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'rb')
f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
else:
f = open(file,'rb')
f = open(file,'r')
if len(list) == 2: f.seek(list[1])
if len(flist) == 2: f.seek(flist[1])
txt = f.read()
if file[-3:] == ".gz": eof = 0
else: eof = f.tell()
@ -318,17 +320,17 @@ class log:
word1 = [re.search(pat1,section).group(1)]
word2 = re.findall(pat2,section)
words = word1 + word2
self.data.append(map(float,words))
self.data.append(list(map(float,words)))
else:
lines = chunk.split("\n")
for line in lines:
words = line.split()
self.data.append(map(float,words))
self.data.append(list(map(float,words)))
# print last timestep of chunk
print int(self.data[len(self.data)-1][0]),
print(int(self.data[len(self.data)-1][0]), end=' ')
sys.stdout.flush()
return eof

151
src/lpp.py
View File

@ -1,21 +1,22 @@
#!/usr/bin/env python
from __future__ import print_function, absolute_import
import getopt
import os
import time
import sys
import multiprocessing
import glob
import vtk
from math import ceil
from math import floor
from dump import dump
oneline = "writing pp-data in vtk format automatically, saving memory"
docstr = """this is the docstr of LIGGGHTSPostProcessing"""
from dump import dump
from math import floor
from math import ceil
import vtk
import glob
import multiprocessing
import sys
import time
import os
import exceptions
# changes py p.s. - include a few command line options
import getopt
class lpp:
@ -35,43 +36,66 @@ class lpp:
self.cpunum = multiprocessing.cpu_count()
self.chunksize = 8
self.overwrite = True
self.Nth = 1
self.timesteps = "all"
if "--chunksize" in kwargs:
try:
if int(kwargs["--chunksize"]) > 0:
self.chunksize = int(kwargs["--chunksize"])
else: raise ValueError
else:
raise ValueError
except ValueError:
raise ValueError, "Invalid or no argument given for chunksize"
raise ValueError("Invalid or no argument given for chunksize")
if "--Nth" in kwargs:
try:
if int(kwargs["--Nth"]) > 0 and int(kwargs["--Nth"]) >= self.Nth:
self.Nth = int(kwargs["--Nth"])
else:
raise ValueError
except ValueError:
raise ValueError("Invalid or no argument given for Nth")
if "--timesteps" in kwargs:
try:
self.timesteps = kwargs["--timesteps"]
except ValueError:
raise ValueError("Invalid or no argument given for timesteps")
if "--cpunum" in kwargs:
try:
if int(kwargs["--cpunum"]) > 0 and int(kwargs["--cpunum"]) <= self.cpunum:
self.cpunum = int(kwargs["--cpunum"])
else: raise ValueError
else:
raise ValueError
except ValueError:
raise ValueError, "Invalid or no argument given for cpunum"
raise ValueError("Invalid or no argument given for cpunum")
# do not overwrite existing files
if "--no-overwrite" in kwargs:
self.overwrite = False
# suppress output with 'False'
if "--debug" in kwargs: self.debugMode = True
else: self.debugMode = False
if "--debug" in kwargs:
self.debugMode = True
else:
self.debugMode = False
if "--quiet" in kwargs:
self.output = False
self.debugMode = False
else: self.output = True
else:
self.output = True
if self.output:
print "starting LIGGGHTS memory optimized parallel post processing"
print "chunksize:", self.chunksize, "-->",self.chunksize,\
"files are processed per chunk. If you run out of memory reduce chunksize."
print("starting LIGGGHTS memory optimized parallel post processing")
print("chunksize:", self.chunksize, "-->",self.chunksize,\
"files are processed per chunk. If you run out of memory reduce chunksize.")
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
self.flist = []
@ -86,42 +110,47 @@ class lpp:
self.flist = list[0]
listlen = len(self.flist)
if listlen == 0 and len(list) == 1:
raise StandardError, "no dump file specified"
raise Exception("no dump file specified")
if listlen == 1 and self.overwrite == False:
raise StandardError, "Cannot process single dump files with --no-overwrite."
raise Exception("Cannot process single dump files with --no-overwrite.")
if self.output:
print "Working with", self.cpunum, "processes..."
print("Working with", self.cpunum, "processes...")
# seperate list in pieces+rest
self.slices = []
residualPresent = int(bool(listlen-floor(listlen/self.chunksize)*self.chunksize))
for i in xrange(int(floor(listlen/self.chunksize))+residualPresent):
for i in range(int(floor(listlen/self.chunksize))+residualPresent):
slice = self.flist[i*self.chunksize:(i+1)*self.chunksize]
self.slices.append(slice)
self.flist = []
output = ""
if "-o" in kwargs: output = kwargs["-o"]
if "-o" in kwargs:
output = kwargs["-o"]
# generate input for lppWorker
dumpInput = [{"filelist":self.slices[i],\
"debugMode":self.debugMode,\
"output":output,\
"overwrite":self.overwrite} \
for i in xrange(len(self.slices))]
"overwrite":self.overwrite,\
"timesteps":self.timesteps,\
"Nth":self.Nth} \
for i in range(len(self.slices))]
if self.debugMode: print "dumpInput:",dumpInput
if self.debugMode:
print("dumpInput:",dumpInput)
numberOfRuns = len(dumpInput)
i = 0
while i < len(dumpInput):
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
job_server = multiprocessing.Pool(processes = self.cpunum)
@ -136,14 +165,16 @@ class lpp:
endtime = time.time()
if self.output:
print "wrote", listlen,"granular snapshots in VTK format"
print "time needed:",endtime-starttime,"sec"
print("wrote", listlen,"granular snapshots in VTK format")
print("time needed:",endtime-starttime,"sec")
def lppWorker(input):
flist = input["filelist"]
debugMode = input["debugMode"]
outfileName = input["output"]
overwrite = input["overwrite"]
Nth = input["Nth"]
timesteps = input["timesteps"]
flistlen = len(flist)
# generate name of manyGran
@ -184,8 +215,25 @@ def lppWorker(input):
# call dump, vtk, manyGran on shortFlist
try:
d = dump({"filelist":shortFlist, "debugMode":debugMode})
if timesteps != "all":
tsteps = timesteps.split(",")
filterstring = ""
j = 1
for i in tsteps:
if j == 1:
filterstring = filterstring + "$t == " + str(i)
else:
filterstring = filterstring + " or $t == " + str(i)
j = j + 1
d.tselect.test(filterstring)
elif Nth != 1:
d.tselect.skip(Nth)
d.delete()
v = vtk.vtk(d)
if debugMode: print "\nfileNums: ",d.fileNums,"\n"
if debugMode:
print("\nfileNums: ",d.fileNums,"\n")
v.manyGran(granName,fileNos=d.fileNums,output=debugMode)
except KeyboardInterrupt:
raise
@ -193,21 +241,24 @@ def lppWorker(input):
return 0
def printHelp():
print "usage: pizza [options] dump.example\n where dump.example is a filename",\
"or regular expression passing all relevant dump files to pizza."
print "Important command line options:"
print "-o fname : define output file name (default is liggghts + timestep number)"
print "--chunksize : sets the chunksize, default: 8"
print "--cpunum : sets the number of processes to start, default (and maximum)",\
"is the amout of cpu cores avaliable at your system"
print "--help : writes this help message and exits"
print "--no-overwrite: disables overwriting of already post-processed files."
print "For details, read README_GRANULAR.txt"
print("usage: pizza [options] dump.example\n where dump.example is a filename",\
"or regular expression passing all relevant dump files to pizza.")
print("Important command line options:")
print("-o fname : define output file name (default is liggghts + timestep number)")
print("--chunksize : sets the chunksize, default: 8")
print("--cpunum : sets the number of processes to start, default (and maximum)",\
"is the amout of cpu cores avaliable at your system")
print("--help : writes this help message and exits")
print("--no-overwrite: disables overwriting of already post-processed files.")
print("--timesteps: time steps to be converted, input as comma seperated list.")
print("--Nth: every Nth time step will be converted, cannot be combined with timesteps.")
print("For details, read README_GRANULAR.txt")
if __name__ == "__main__":
if len(sys.argv) > 1:
# parse options
optlist, args = getopt.gnu_getopt(sys.argv[1:],'o:',['chunksize=','cpunum=','debug','help','quiet','no-overwrite'])
optlist, args = getopt.gnu_getopt(sys.argv[1:],'o:',[
'chunksize=','cpunum=','Nth=','timesteps=','debug','help','quiet','no-overwrite'])
optdict = dict(optlist)
if "--help" in optdict:
printHelp()
@ -215,16 +266,16 @@ if __name__ == "__main__":
try:
lpp(args,**optdict)
except KeyboardInterrupt:
print "aborted by user"
except BaseException, e:
print "aborting due to errors:", e
print("aborted by user")
except BaseException as e:
print("aborting due to errors:", e)
# ===========================================================================
# except:
# if sys.exc_type == exceptions.SystemExit:
# pass
# else:
# print sys.exc_info()
# print(sys.exc_info())
# ===========================================================================
else:
printHelp()

29
src/matlab.py
View File

@ -8,6 +8,11 @@
# matlab tool
# Imports and external programs
from __future__ import print_function, division, absolute_import
import types, os
oneline = "Create plots via MatLab numerical analysis program"
docstr = """
@ -91,10 +96,6 @@ m.curve(N,'b','-','v') set color, line style, symbol of curve N
# allow for alternate export command to name the variables from Python
# in MatLab and vice versa
# Imports and external programs
import types, os
try: from DEFAULTS import PIZZA_MATLAB
except: PIZZA_MATLAB = "matlab -nosplash -nodesktop -nojvm"
@ -126,7 +127,7 @@ class matlab:
def enter(self):
while 1:
command = raw_input("matlab> ")
command = input("matlab> ")
if command == "quit" or command == "exit": return
self.__call__(command)
@ -136,15 +137,15 @@ class matlab:
def plot(self,*vectors):
if len(vectors) == 1:
file = self.file + ".%d.1" % self.current
linear = range(len(vectors[0]))
linear = list(range(len(vectors[0])))
self.export(file,linear,vectors[0])
self.figures[self.current-1].ncurves = 1
else:
if len(vectors) % 2: raise StandardError,"vectors must come in pairs"
if len(vectors) % 2: raise Exception("vectors must come in pairs")
for i in range(0,len(vectors),2):
file = self.file + ".%d.%d" % (self.current,i/2+1)
file = self.file + ".%d.%d" % (self.current,i//2+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()
# --------------------------------------------------------------------
@ -174,13 +175,13 @@ class matlab:
def export(self,filename,*vectors):
n = len(vectors[0])
for vector in vectors:
if len(vector) != n: raise StandardError,"vectors must be same length"
if len(vector) != n: raise Exception("vectors must be same length")
f = open(filename,'w')
nvec = len(vectors)
for i in xrange(n):
for j in xrange(nvec):
print >>f,vectors[j][i],
print >>f
for i in range(n):
for j in range(nvec):
print(vectors[j][i], end=' ', file=f)
print(file=f)
f.close()
# --------------------------------------------------------------------

120
src/mdump.py
View File

@ -8,6 +8,14 @@
# mdump tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, types
import functools
from os import popen
from math import * # any function could be used by set()
oneline = "Read, write, manipulate mesh dump files"
docstr = """
@ -124,12 +132,6 @@ m.etype = "color" set column returned as "type" by viz
# nevalues = # of node values
# evalues[i][j] = 2d array of floats, i = 0 to Nel-1, j = 0 to Ncol
# Imports and external programs
import sys, commands, re, glob, types
from os import popen
from math import * # any function could be used by set()
try:
import numpy as np
oldnumeric = False
@ -160,7 +162,7 @@ class mdump:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no dump file specified"
raise Exception("no dump file specified")
if len(list) == 1:
self.increment = 0
@ -185,16 +187,16 @@ class mdump:
snap = self.read_snapshot(f)
while snap:
self.snaps.append(snap)
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
snap = self.read_snapshot(f)
f.close()
print
print()
# sort entries by timestep, cull and combine duplicates
self.snaps.sort(self.compare_time)
self.snaps.sort(key = functools.cmp_to_key(self.compare_time))
self.cull()
# sort all node, element, nvalue, evalue arrays by ID
@ -204,25 +206,25 @@ class mdump:
array = snap.nodes
ids = array[:,0]
ordering = np.argsort(ids)
for i in xrange(len(array[0])):
for i in range(len(array[0])):
array[:,i] = np.take(array[:,i],ordering)
if snap.eflag:
array = snap.elements
ids = array[:,0]
ordering = np.argsort(ids)
for i in xrange(len(array[0])):
for i in range(len(array[0])):
array[:,i] = np.take(array[:,i],ordering)
if snap.nvalueflag:
array = snap.nvalues
ids = array[:,0]
ordering = np.argsort(ids)
for i in xrange(len(array[0])):
for i in range(len(array[0])):
array[:,i] = np.take(array[:,i],ordering)
if snap.evalueflag:
array = snap.evalues
ids = array[:,0]
ordering = np.argsort(ids)
for i in xrange(len(array[0])):
for i in range(len(array[0])):
array[:,i] = np.take(array[:,i],ordering)
# reference definitions of nodes and elements in previous timesteps
@ -230,7 +232,7 @@ class mdump:
self.reference()
self.nsnaps = len(self.snaps)
print "read %d snapshots" % self.nsnaps
print("read %d snapshots" % self.nsnaps)
# select all timesteps and elements
@ -241,7 +243,7 @@ class mdump:
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
# read next snapshot in current file using eof as pointer
# if fail, try next file
@ -271,7 +273,7 @@ class mdump:
snap.tselect = 1
snap.nselect = snap.nelements
if snap.eflag:
for i in xrange(snap.nelements): snap.eselect[i] = 1
for i in range(snap.nelements): snap.eselect[i] = 1
self.nsnaps += 1
self.nselect += 1
@ -295,7 +297,7 @@ class mdump:
elif "NUMBER OF CUBES" in str: snap.eflag = 4
elif "NUMBER OF NODE VALUES" in str: snap.nvalueflag = 1
elif "NUMBER OF ELEMENT VALUES" in str: snap.evalueflag = 1
else: raise StandardError,"unrecognized snapshot in dump file"
else: raise Exception("unrecognized snapshot in dump file")
n = int(f.readline())
if snap.eflag: snap.eselect = np.zeros(n)
@ -313,14 +315,14 @@ class mdump:
if n:
words = f.readline().split()
ncol = len(words)
for i in xrange(1,n):
for i in range(1,n):
words += f.readline().split()
floats = map(float,words)
floats = list(map(float,words))
if oldnumeric: values = np.zeros((n,ncol),np.Float)
else: values = np.zeros((n,ncol),np.float)
start = 0
stop = ncol
for i in xrange(n):
for i in range(n):
values[i] = floats[start:stop]
start = stop
stop += ncol
@ -343,7 +345,7 @@ class mdump:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "mdump map() requires pairs of mappings"
raise Exception("mdump map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -360,15 +362,15 @@ class mdump:
self.nsnaps -= 1
ndel += 1
else: i += 1
print "%d snapshots deleted" % ndel
print "%d snapshots remaining" % self.nsnaps
print("%d snapshots deleted" % ndel)
print("%d snapshots remaining" % self.nsnaps)
# --------------------------------------------------------------------
# sort elements by ID in all selected timesteps or one timestep
def sort(self,*list):
if len(list) == 0:
print "Sorting selected snapshots ..."
print("Sorting selected snapshots ...")
id = self.names["id"]
for snap in self.snaps:
if snap.tselect: self.sort_one(snap,id)
@ -385,7 +387,7 @@ class mdump:
atoms = snap.atoms
ids = atoms[:,id]
ordering = np.argsort(ids)
for i in xrange(len(atoms[0])):
for i in range(len(atoms[0])):
atoms[:,i] = np.take(atoms[:,i],ordering)
# --------------------------------------------------------------------
@ -406,10 +408,10 @@ class mdump:
def vecs(self,n,*list):
snap = self.snaps[self.findtime(n)]
if not snap.evalues:
raise StandardError, "snapshot has no element values"
raise Exception("snapshot has no element values")
if len(list) == 0:
raise StandardError, "no columns specified"
raise Exception("no columns specified")
columns = []
values = []
for name in list:
@ -418,9 +420,9 @@ class mdump:
ncol = len(columns)
m = 0
for i in xrange(len(snap.evalues)):
for i in range(len(snap.evalues)):
if not snap.eselect[i]: continue
for j in xrange(ncol):
for j in range(ncol):
values[j][m] = snap.evalues[i][columns[j]]
m += 1
@ -482,9 +484,9 @@ class mdump:
# if not, point it at most recent shapshot that does
def reference(self):
for i in xrange(len(self.snaps)):
for i in range(len(self.snaps)):
if not self.snaps[i].nflag:
for j in xrange(i,-1,-1):
for j in range(i,-1,-1):
if self.snaps[j].nflag:
self.snaps[i].nflag = self.snaps[j].nflag
self.snaps[i].nnodes = self.snaps[j].nnodes
@ -497,9 +499,9 @@ class mdump:
self.snaps[i].zhi = self.snaps[j].zhi
break
if not self.snaps[i].nflag:
raise StandardError,"no nodal coords found in previous snapshots"
raise Exception("no nodal coords found in previous snapshots")
if not self.snaps[i].eflag:
for j in xrange(i,-1,-1):
for j in range(i,-1,-1):
if self.snaps[j].eflag:
self.snaps[i].eflag = self.snaps[j].eflag
self.snaps[i].nelements = self.snaps[j].nelements
@ -507,7 +509,7 @@ class mdump:
self.snaps[i].eselect = self.snaps[j].eselect
break
if not self.snaps[i].eflag:
raise StandardError,"no elem connections found in previous snapshots"
raise Exception("no elem connections found in previous snapshots")
# --------------------------------------------------------------------
# iterate over selected snapshots
@ -515,7 +517,7 @@ class mdump:
def iterator(self,flag):
start = 0
if flag: start = self.iterate + 1
for i in xrange(start,self.nsnaps):
for i in range(start,self.nsnaps):
if self.snaps[i].tselect:
self.iterate = i
return i,self.snaps[i].time,1
@ -550,7 +552,7 @@ class mdump:
tris = []
nodes = snap.nodes
for i in xrange(snap.nelements):
for i in range(snap.nelements):
if not snap.eselect[i]: continue
element = snap.elements[i]
if snap.evalueflag: evalue = snap.evalues[i]
@ -699,9 +701,9 @@ class mdump:
# --------------------------------------------------------------------
def findtime(self,n):
for i in xrange(self.nsnaps):
for i in range(self.nsnaps):
if self.snaps[i].time == n: return i
raise StandardError, "no step %d exists" % n
raise Exception("no step %d exists" % n)
# --------------------------------------------------------------------
# return maximum box size across all selected snapshots
@ -751,7 +753,7 @@ class tselect:
snap.tselect = 1
data.nselect = len(data.snaps)
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))
# --------------------------------------------------------------------
@ -763,7 +765,7 @@ class tselect:
data.snaps[i].tselect = 1
data.nselect = 1
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))
# --------------------------------------------------------------------
@ -772,7 +774,7 @@ class tselect:
for snap in data.snaps:
snap.tselect = 0
data.nselect = 0
print "%d snapshots selected out of %d" % (data.nselect,data.nsnaps)
print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
# --------------------------------------------------------------------
@ -788,7 +790,7 @@ class tselect:
snap.tselect = 0
data.nselect -= 1
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))
# --------------------------------------------------------------------
@ -797,14 +799,16 @@ class tselect:
snaps = data.snaps
cmd = "flag = " + teststr.replace("$t","snaps[i].time")
ccmd = compile(cmd,'','single')
for i in xrange(data.nsnaps):
for i in range(data.nsnaps):
if not snaps[i].tselect: continue
exec ccmd
ldict = {'data':data,'snaps':snaps,'i':i}
exec(ccmd,globals(),ldict)
flag = ldict['flag']
if not flag:
snaps[i].tselect = 0
data.nselect -= 1
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))
# --------------------------------------------------------------------
# element selection class
@ -821,12 +825,12 @@ class eselect:
if len(args) == 0: # all selected timesteps
for snap in data.snaps:
if not snap.tselect: continue
for i in xrange(snap.nelements): snap.eselect[i] = 1
for i in range(snap.nelements): snap.eselect[i] = 1
snap.nselect = snap.nelements
else: # one timestep
n = data.findtime(args[0])
snap = data.snaps[n]
for i in xrange(snap.nelements): snap.eselect[i] = 1
for i in range(snap.nelements): snap.eselect[i] = 1
snap.nselect = snap.nelements
# --------------------------------------------------------------------
@ -849,29 +853,29 @@ class eselect:
if len(args) == 0: # all selected timesteps
for snap in data.snaps:
if not snap.tselect: continue
for i in xrange(snap.nelements):
for i in range(snap.nelements):
if not snap.eselect[i]: continue
exec ccmd
exec(ccmd)
if not flag:
snap.eselect[i] = 0
snap.nselect -= 1
for i in xrange(data.nsnaps):
for i in range(data.nsnaps):
if data.snaps[i].tselect:
print "%d atoms of %d selected in first step %d" % \
(data.snaps[i].nselect,data.snaps[i].nelements,data.snaps[i].time)
print("%d atoms of %d selected in first step %d" % \
(data.snaps[i].nselect,data.snaps[i].nelements,data.snaps[i].time))
break
for i in xrange(data.nsnaps-1,-1,-1):
for i in range(data.nsnaps-1,-1,-1):
if data.snaps[i].tselect:
print "%d atoms of %d selected in last step %d" % \
(data.snaps[i].nselect,data.snaps[i].nelements,data.snaps[i].time)
print("%d atoms of %d selected in last step %d" % \
(data.snaps[i].nselect,data.snaps[i].nelements,data.snaps[i].time))
break
else: # one timestep
n = data.findtime(args[0])
snap = data.snaps[n]
for i in xrange(snap.nelements):
for i in range(snap.nelements):
if not snap.eselect[i]: continue
exec ccmd
exec(ccmd)
if not flag:
snap.eselect[i] = 0
snap.nselect -= 1

23
src/pair.py
View File

@ -8,6 +8,11 @@
# pair tool
# Imports and external programs
from __future__ import print_function, absolute_import
from math import sqrt
oneline = "Compute LAMMPS pairwise energies"
docstr = """
@ -41,10 +46,6 @@ e_vdwl,e_coul = p.single(rsq,itype,jtype,q1,q2,...) compute LJ/Coul energy
# Variables
# Imports and external programs
from math import sqrt
# Class definition
class pair:
@ -68,7 +69,7 @@ class pair:
self.init_func = self.init_lj_charmm_coul_charmm
self.single_func = self.single_lj_charmm_coul_charmm
else:
raise StandardError, "this pair style not yet supported"
raise Exception("this pair style not yet supported")
# --------------------------------------------------------------------
# generic coeff method
@ -99,10 +100,10 @@ class pair:
self.lj3 = []
self.lj4 = []
for i in xrange(ntypes):
for i in range(ntypes):
self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0])
for j in xrange(ntypes):
for j in range(ntypes):
epsilon_ij = sqrt(epsilon[i]*epsilon[j])
sigma_ij = sqrt(sigma[i]*sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);
@ -143,10 +144,10 @@ class pair:
self.lj3 = []
self.lj4 = []
for i in xrange(ntypes):
for i in range(ntypes):
self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0])
for j in xrange(ntypes):
for j in range(ntypes):
epsilon_ij = sqrt(epsilon[i]*epsilon[j])
sigma_ij = sqrt(sigma[i]*sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);
@ -197,10 +198,10 @@ class pair:
self.lj3 = []
self.lj4 = []
for i in xrange(ntypes):
for i in range(ntypes):
self.lj3.append(ntypes * [0])
self.lj4.append(ntypes * [0])
for j in xrange(ntypes):
for j in range(ntypes):
epsilon_ij = sqrt(epsilon[i]*epsilon[j])
sigma_ij = 0.5 * (sigma[i] + sigma[j])
self.lj3[i][j] = 4.0 * epsilon_ij * pow(sigma_ij,12.0);

29
src/patch.py
View File

@ -8,6 +8,12 @@
# patch tool
# Imports and external programs
from __future__ import print_function, absolute_import
from math import sqrt,pi,cos,sin
from data import data
oneline = "Create patchy Lennard-Jones particles for LAMMPS input"
docstr = """
@ -61,11 +67,6 @@ p.write("data.patch") write out system to LAMMPS data file
# seed = random seed
# molecules = list of atoms, grouped by molecule
# Imports and external programs
from math import sqrt,pi,cos,sin
from data import data
# Class definition
class patch:
@ -98,8 +99,14 @@ class patch:
if style == "linebox" or style == "linetri": self.style = "line"
if style == "tritet" or style == "tribox": self.style = "tri"
cmd = "atoms,bonds,tris,segments,volume = self.%s(*types)" % style
for i in xrange(n):
exec cmd
for i in range(n):
ldict = {'i':i,'self':self,'types':types}
exec(cmd,globals(),ldict)
atoms = ldict['atoms']
bonds = ldict['bonds']
tris = ldict['tris']
segments = ldict['segments']
volume = ldict['volume']
self.molecules.append([atoms,bonds,tris,segments])
self.volume += volume
@ -131,7 +138,7 @@ class patch:
latflag = 1
if self.lattice[0]*self.lattice[1]*self.lattice[2] != \
len(self.molecules):
raise StandardError,"lattice inconsistent with # of molecules"
raise Exception("lattice inconsistent with # of molecules")
else: latflag = 0
idatom = idbond = idtri = idmol = 0
@ -343,7 +350,7 @@ class patch:
if self.lattice[0] or self.lattice[1]:
latflag = 1
if self.lattice[0]*self.lattice[1] != len(self.molecules):
raise StandardError,"lattice inconsistent with # of molecules"
raise Exception("lattice inconsistent with # of molecules")
else: latflag = 0
idatom = idbond = idmol = 0
@ -885,7 +892,7 @@ class patch:
sep = params[1]
type = params[2]
if n % 2 == 0:
raise StandardError, "N in patch::star2d is not odd"
raise Exception("N in patch::star2d is not odd")
middle = n/2
atoms = []
@ -1131,7 +1138,7 @@ class patch:
# --------------------------------------------------------------------
def random(self):
k = self.seed/IQ
k = self.seed//IQ
self.seed = IA*(self.seed-k*IQ) - IR*k
if self.seed < 0:
self.seed += IM

51
src/pdbfile.py
View File

@ -8,6 +8,15 @@
# pdb tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, types, glob
try:
import urllib.request, urllib.parse, urllib.error
except ImportError:
import urllib
oneline = "Read, write PDB files in combo with LAMMPS snapshots"
docstr = """
@ -62,10 +71,6 @@ index,time,flag = p.iterator(1)
# atomlines = dict of ATOM lines in original PDB file
# key = atom id, value = tuple of (beginning,end) of line
# Imports and external programs
import sys, types, glob, urllib
# Class definition
class pdbfile:
@ -74,7 +79,7 @@ class pdbfile:
def __init__(self,*args):
if len(args) == 1:
if type(args[0]) is types.StringType:
if type(args[0]) is bytes:
filestr = args[0]
self.data = None
else:
@ -83,7 +88,7 @@ class pdbfile:
elif len(args) == 2:
filestr = args[0]
self.data = args[1]
else: raise StandardError, "invalid args for pdb()"
else: raise Exception("invalid args for pdb()")
# flist = full list of all PDB input file names
# append .pdb if needed
@ -94,17 +99,17 @@ class pdbfile:
for file in list:
if '*' in file: flist += glob.glob(file)
else: flist.append(file)
for i in xrange(len(flist)):
for i in range(len(flist)):
if flist[i][-4:] != ".pdb": flist[i] += ".pdb"
if len(flist) == 0:
raise StandardError,"no PDB file specified"
raise Exception("no PDB file specified")
self.files = flist
else: self.files = []
if len(self.files) > 1 and self.data:
raise StandardError, "cannot use multiple PDB files with data object"
raise Exception("cannot use multiple PDB files with data object")
if len(self.files) == 0 and not self.data:
raise StandardError, "no input PDB file(s)"
raise Exception("no input PDB file(s)")
# grab PDB file from http://rcsb.org if not a local file
@ -112,9 +117,9 @@ class pdbfile:
try:
open(self.files[0],'r').close()
except:
print "downloading %s from http://rcsb.org" % self.files[0]
print("downloading %s from http://rcsb.org" % self.files[0])
fetchstr = "http://www.rcsb.org/pdb/cgi/export.cgi/%s?format=PDB&pdbId=2cpk&compression=None" % self.files[0]
urllib.urlretrieve(fetchstr,self.files[0])
urllib.request.urlretrieve(fetchstr,self.files[0])
if self.data and len(self.files): self.read_template(self.files[0])
@ -142,20 +147,20 @@ class pdbfile:
which,time,flag = self.data.iterator(flag)
if flag == -1: break
self.convert(f,which)
print >>f,"END"
print time,
print("END", file=f)
print(time, end=' ')
sys.stdout.flush()
n += 1
else:
for file in self.files:
f.write(open(file,'r').read())
print >>f,"END"
print file,
print("END", file=f)
print(file, end=' ')
sys.stdout.flush()
f.close()
print "\nwrote %d datasets to %s in PDB format" % (n,file)
print("\nwrote %d datasets to %s in PDB format" % (n,file))
# --------------------------------------------------------------------
# write series of numbered PDB files
@ -190,7 +195,7 @@ class pdbfile:
self.convert(f,which)
f.close()
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
@ -210,12 +215,12 @@ class pdbfile:
f = open(file,'w')
f.write(open(infile,'r').read())
f.close()
print file,
print(file, end=' ')
sys.stdout.flush()
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))
# --------------------------------------------------------------------
# write a single PDB file
@ -277,13 +282,13 @@ class pdbfile:
if len(self.files):
for atom in atoms:
id = atom[0]
if self.atomlines.has_key(id):
if id in self.atomlines:
(begin,end) = self.atomlines[id]
line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end)
print >>f,line,
print(line, end=' ', file=f)
else:
for atom in atoms:
begin = "ATOM %6d %2d R00 1 " % (atom[0],atom[1])
middle = "%8.3f%8.3f%8.3f" % (atom[2],atom[3],atom[4])
end = " 1.00 0.00 NONE"
print >>f,begin+middle+end
print(begin+middle+end, file=f)

147
src/pizza.py
View File

@ -15,6 +15,12 @@
# ToDo list:
# modules needed by pizza.py
from __future__ import print_function, absolute_import
import sys, os, string, glob, re
import time
# Help strings:
version = "LPP 1.0 based on pizza - 7 Oct 2011"
@ -50,18 +56,13 @@ Tools:
"""
# -------------------------------------------------------------------------
# modules needed by pizza.py
import sys, commands, os, string, exceptions, glob, re
from time import clock
# readline not available in all Pythons
try:
import readline
readline_flag = 1
except ImportError, exception:
print "readline option not available"
except ImportError as exception:
print("readline option not available")
readline_flag = 0
# create global Tk root if Tkinter is loaded
@ -72,10 +73,12 @@ try:
import Tkinter
tkroot = Tkinter.Tk()
tkroot.withdraw()
except ImportError, exception:
nodisplay = True
except ImportError as exception:
import tkinter
tkroot = tkinter.Tk()
tkroot.withdraw()
pass
except Exception, exception:
except Exception as exception:
nodisplay = True
pass
@ -107,22 +110,22 @@ def trap(type,value,tback):
words = value.text.split()
if len(words) == 1 and words[0] == "?":
print intro[1:] % version
print help[1:]," ",
for tool in tools: print tool,
print
print(intro[1:] % version)
print(help[1:]," ", end=' ')
for tool in tools: print(tool, end=' ')
print()
elif len(words) == 1 and words[0] == "??":
for tool in tools:
exec "oneline = oneline_%s" % tool
print "%-11s%s" % (tool,oneline)
print
exec("oneline = oneline_%s" % tool)
print("%-11s%s" % (tool,oneline))
print()
scripts = []
for dir in PIZZA_SCRIPTS[1:]:
list = glob.glob("%s/*.py" % dir)
list.sort()
scripts += list
flist = glob.glob("%s/*.py" % dir)
flist.sort()
scripts += flist
for script in scripts:
filename = os.path.basename(script)
lines = open(script,'r').readlines()
@ -133,7 +136,7 @@ def trap(type,value,tback):
break
if flag: doc = line[line.find("Purpose:")+8:]
else: doc = " not available\n"
print "%-20s%s" % (filename,doc),
print("%-20s%s" % (filename,doc), end=' ')
elif len(words) == 2 and words[0] == "?":
if words[1][-3:] == ".py":
@ -145,25 +148,25 @@ def trap(type,value,tback):
lineflag = 0
lines = open(filename,'r').readlines()
for line in lines:
if line.find("# Purpose:") >= 0: print line[2:],
if line.find("# Purpose:") >= 0: print(line[2:], end=' ')
if line.find("# Syntax:") >= 0:
lineflag = 1
break
if not lineflag: print "%s has no Syntax line" % words[1]
else: print line[2:],
if not lineflag: print("%s has no Syntax line" % words[1])
else: print(line[2:], end=' ')
break
if not fileflag:
print "%s is not a recognized script" % words[1]
print("%s is not a recognized script" % words[1])
else:
if words[1] in tools:
exec "txt = docstr_%s" % words[1]
exec("txt = docstr_%s" % words[1])
txt = re.sub("\n\s*\n","\n",txt)
txt = re.sub("\n .*","",txt)
exec "print oneline_%s" % words[1]
print txt
exec("print oneline_%s" % words[1])
print(txt)
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] == "??":
if words[1][-3:] == ".py":
@ -175,18 +178,18 @@ def trap(type,value,tback):
lines = open(filename,'r').readlines()
for line in lines:
if len(line.strip()) == 0: continue
if line[0] == '#': print line,
if line[0] == '#': print(line, end=' ')
else: break
break
if not fileflag:
print "%s is not a recognized script" % words[1]
print("%s is not a recognized script" % words[1])
else:
if words[1] in tools:
exec "print oneline_%s" % words[1]
exec "print docstr_%s" % words[1]
exec("print oneline_%s" % words[1])
exec("print docstr_%s" % words[1])
else:
print "%s is not a recognized class" % words[1]
print("%s is not a recognized class" % words[1])
return
@ -208,13 +211,13 @@ def trap(type,value,tback):
return
elif words[0][1:] == "log":
if readline_flag == 0:
print "cannot use @log without readline module"
print("cannot use @log without readline module")
return
f = open(words[1],"w")
print >>f,"# pizza.py log file\n"
print("# pizza.py log file\n", file=f)
nlines = readline.get_current_history_length()
for i in xrange(1,nlines):
print >>f,readline.get_history_item(i)
for i in range(1,nlines):
print(readline.get_history_item(i), file=f)
f.close()
return
elif words[0][1:] == "run":
@ -225,17 +228,17 @@ def trap(type,value,tback):
fullfile = dir + '/' + file
if os.path.exists(fullfile):
flag = 1
print "Executing file:",fullfile
execfile(fullfile,namespace)
print("Executing file:",fullfile)
exec(compile(open(fullfile).read(), fullfile, 'exec'),namespace)
break
if not flag: print "Could not find file",file
if not flag: print("Could not find file",file)
return
elif words[0][1:] == "time":
cmd = string.join(words[1:])
t1 = clock()
exec cmd in namespace
exec(cmd, namespace)
t2 = clock()
print "CPU time = ",t2-t1
print("CPU time = ",t2-t1)
return
# unrecognized command, let system handle error
@ -255,7 +258,7 @@ quitflag = 0
iarg = 1
while (iarg < len(sys.argv)):
if (sys.argv[iarg][0] != '-'):
print "ERROR: arg is not a switch: %s" % (sys.argv[iarg])
print("ERROR: arg is not a switch: %s" % (sys.argv[iarg]))
sys.exit()
if (sys.argv[iarg] == "-s"):
silent = 1
@ -274,37 +277,37 @@ while (iarg < len(sys.argv)):
iarg = jarg
elif (sys.argv[iarg] == "-f"):
jarg = iarg + 1
list = []
flist = []
while (jarg < len(sys.argv) and sys.argv[jarg][0] != '-'):
list.append(sys.argv[jarg])
flist.append(sys.argv[jarg])
jarg += 1
task = ("script",list)
task = ("script",flist)
tasks.append(task)
iarg = jarg
elif (sys.argv[iarg] == "-c"):
jarg = iarg + 1
list = []
clist = []
while (jarg < len(sys.argv) and sys.argv[jarg][0] != '-'):
list.append(sys.argv[jarg])
clist.append(sys.argv[jarg])
jarg += 1
task = ("command",list)
task = ("command",clist)
tasks.append(task)
iarg = jarg
elif (sys.argv[iarg] == "-q"):
quitflag = 1
iarg += 1
else:
print "ERROR: unknown switch: %s" % (sys.argv[iarg])
print("ERROR: unknown switch: %s" % (sys.argv[iarg]))
sys.exit()
# print intro message
if not silent: print intro[1:] % version,
if not silent: print(intro[1:] % version, end=' ')
# error test on m,x command-line switches
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()
# -------------------------------------------------------------------------
@ -313,12 +316,12 @@ if len(yes_tools) > 0 and len(no_tools) > 0:
# else scan for *.py files in all dirs in PIZZA_TOOLS list
# and then Pizza.py src dir (sys.path[0])
if not silent: print "Loading tools ..."
if not silent and nodisplay: print "Display not available ... no GUIs"
if not silent: print("Loading tools ...")
if not silent and nodisplay: print("Display not available ... no GUIs")
try: from DEFAULTS import PIZZA_TOOLS
except: PIZZA_TOOLS = []
PIZZA_TOOLS = map(os.path.expanduser,PIZZA_TOOLS)
PIZZA_TOOLS = list(map(os.path.expanduser,PIZZA_TOOLS))
PIZZA_TOOLS.append(sys.path[0])
if len(yes_tools) > 0: tools = yes_tools
@ -359,12 +362,12 @@ for tool in tools:
failed.append(tool)
continue
try:
exec "from %s import %s" % (tool,tool)
exec "from %s import oneline as oneline_%s" % (tool,tool)
exec "from %s import docstr as docstr_%s" % (tool,tool)
except Exception, exception:
print "%s tool did not load:" % tool
print " ",exception
exec("from %s import %s" % (tool,tool))
exec("from %s import oneline as oneline_%s" % (tool,tool))
exec("from %s import docstr as docstr_%s" % (tool,tool))
except Exception as exception:
print("%s tool did not load:" % tool)
print(" ",exception)
failed.append(tool)
for dir in PIZZA_TOOLS: sys.path = sys.path[1:]
@ -384,7 +387,7 @@ sys.path.insert(0,'')
try: from DEFAULTS import PIZZA_SCRIPTS
except: PIZZA_SCRIPTS = []
PIZZA_SCRIPTS = map(os.path.expanduser,PIZZA_SCRIPTS)
PIZZA_SCRIPTS = list(map(os.path.expanduser,PIZZA_SCRIPTS))
PIZZA_SCRIPTS.insert(0,'.')
PIZZA_SCRIPTS.append(sys.path[1][:-3] + "scripts") # path for pizza.py
@ -403,27 +406,27 @@ for task in tasks:
for dir in PIZZA_SCRIPTS:
fullfile = dir + '/' + file
if os.path.exists(fullfile):
print "Executing file:",fullfile
execfile(fullfile)
print("Executing file:",fullfile)
exec(compile(open(fullfile).read(), fullfile, 'exec'))
flag = 1
break
if not flag: print "Could not find file",file
except StandardError, exception:
if not flag: print("Could not find file",file)
except Exception as exception:
(type,value,tback) = sys.exc_info()
print type,value,tback
print(type,value,tback)
type = str(type)
type = type[type.find(".")+1:]
print "%s with value: %s" % (type,value)
print("%s with value: %s" % (type,value))
tback = tback.tb_next
while tback:
print "error on line %d of file %s" % \
(tback.tb_lineno,tback.tb_frame.f_code.co_filename)
print("error on line %d of file %s" % \
(tback.tb_lineno,tback.tb_frame.f_code.co_filename))
tback = tback.tb_next
elif task[0] == "command":
argv = task[1]
cmd = ""
for arg in argv: cmd += arg + " "
exec cmd
exec(cmd)
# -------------------------------------------------------------------------
# store global namespace

16
src/plotview.py
View File

@ -8,6 +8,15 @@
# plotview tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, time
try:
from Tkinter import *
except ImportError:
from tkinter import *
oneline = "Plot multiple vectors from a data set"
docstr = """
@ -46,11 +55,6 @@ p.save() save currently selected plot to file.eps
# checkvars = list of status of check buttons
# checkold = list of status of check buttons before click
# Imports and external programs
import sys, re, glob, time
from Tkinter import *
# Class definition
class plotview:
@ -148,7 +152,7 @@ class plotview:
def save(self):
n = self.radiovar.get()
if n == 0: raise StandardError,"no plot selected"
if n == 0: raise Exception("no plot selected")
name = self.entry.get()
self.plot.save(name)

51
src/rasmol.py
View File

@ -8,6 +8,16 @@
# rasmol tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, os, re, types
try:
import commands
except ImportError:
import subprocess as commands
from pdbfile import pdbfile
oneline = "3d visualization via RasMol program"
docstr = """
@ -38,11 +48,6 @@ r.run(N,"new.rasmol","old.rasmol") type quit to save RasMol script file
# Variables
# Imports and external programs
import sys, os, commands, re, types
from pdbfile import pdbfile
try: from DEFAULTS import PIZZA_RASMOL
except: PIZZA_RASMOL = "rasmol"
try: from DEFAULTS import PIZZA_DISPLAY
@ -67,7 +72,7 @@ class rasmol:
def enter(self):
while 1:
command = raw_input("rasmol> ")
command = input("rasmol> ")
if command == "quit" or command == "exit": return
self.__call__(command)
@ -85,19 +90,19 @@ class rasmol:
# --------------------------------------------------------------------
def show(self,*list):
def show(self,*arglist):
# create tmp.pdb with atom data
n = list[0]
n = arglist[0]
self.pdb.single(n,"tmp.pdb")
# if RasMol input script specified, read it
# replace load pdb "file" with load pdb "%s"
# if no RasMol input script specified, use rasmol_template
if len(list) == 2:
rasmol_text = open(list[1],"r").read()
if len(arglist) == 2:
rasmol_text = open(arglist[1],"r").read()
rasmol_text = re.sub('load pdb ".*"','load pdb "%s"',rasmol_text)
else:
rasmol_text = rasmol_template
@ -106,7 +111,7 @@ class rasmol:
f = open("tmp.rasmol","w")
text = rasmol_text % "tmp.pdb"
print >>f,text
print(text, file=f)
f.close()
# run RasMol to create image in tmp.gif
@ -123,14 +128,14 @@ class rasmol:
# --------------------------------------------------------------------
def all(self,*list):
def all(self,*arglist):
# if RasMol script specified, read it
# replace load pdb "file" with load pdb "%s"
# if no RasMol script specified, just use rasmol_template
if len(list) == 1:
rasmol_text = open(list[0],"r").read()
if len(arglist) == 1:
rasmol_text = open(arglist[0],"r").read()
rasmol_text = re.sub('load pdb ".*"','load pdb "%s"',rasmol_text)
else:
rasmol_text = rasmol_template
@ -160,10 +165,10 @@ class rasmol:
text = rasmol_text % file_pdb
file_rasmol = "tmp%s.rasmol" % ncount
f = open(file_rasmol,"w")
print >>f,text
print(text, file=f)
f.close()
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
@ -172,7 +177,7 @@ class rasmol:
self.start()
loop = n
for n in xrange(loop):
for n in range(loop):
if n < 10:
ncount = "000" + str(n)
elif n < 100:
@ -196,19 +201,19 @@ class rasmol:
# --------------------------------------------------------------------
def run(self,*list):
def run(self,*arglist):
# create tmp.pdb with atom data
n = list[0]
n = arglist[0]
self.pdb.single(n,"tmp.pdb")
# if RasMol script specified, read it
# replace load pdb "file" with load pdb "%s"
# if no RasMol script specified, just use rasmol_template
if len(list) == 3:
rasmol_text = open(list[2],"r").read()
if len(arglist) == 3:
rasmol_text = open(arglist[2],"r").read()
rasmol_text = re.sub('load pdb ".*"','load pdb "%s"',rasmol_text)
else:
rasmol_text = rasmol_template
@ -217,7 +222,7 @@ class rasmol:
f = open("tmp.rasmol","w")
text = rasmol_template % "tmp.pdb"
print >>f,text
print(text, file=f)
f.close()
# run RasMol to create image in tmp.gif
@ -226,7 +231,7 @@ class rasmol:
self.__call__("source tmp.rasmol")
self.enter()
if len(list) > 1: newfile = list[1]
if len(arglist) > 1: newfile = arglist[1]
else: newfile = "tmp.rasmol"
self.__call__("write script %s" % newfile)
self.stop()

137
src/raster.py
View File

@ -8,6 +8,17 @@
# raster tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, os, re
try:
import commands
except ImportError:
import subprocess as commands
from vizinfo import vizinfo
from math import fabs,atan,cos,sin
oneline = "3d visualization via Raster3d program"
docstr = """
@ -108,16 +119,10 @@ colors["nickname"] = [R,G,B] set new RGB values from 0 to 255
# vizinfo = scene attributes
# xtrans,ytrans,ztrans = translation factors computed by Raster3d
# Imports and external programs
import sys, os, commands, re
from vizinfo import vizinfo
from math import fabs,atan,cos,sin
try: from DEFAULTS import PIZZA_RENDER
except: PIZZA_RENDER = "render"
try: from DEFAULTS import PIZZA_LABEL3D
except: PIZZA_LABEL3D = "label3d"
except: PIZZA_LABEL3D = "render -labels"
try: from DEFAULTS import PIZZA_DISPLAY
except: PIZZA_DISPLAY = "display"
@ -152,6 +157,8 @@ class raster:
self.tdef()
self.ldef()
os.environ["TMPDIR"] = "/tmp"
# --------------------------------------------------------------------
def bg(self,color):
@ -222,7 +229,7 @@ class raster:
self.xtrans = self.ytrans = self.ztrans = 0.0
output = self.single(1,self.file,box,atoms,bonds,tris,lines)
print output
print(output)
nums = re.findall("translation to:\s*(\S*)\s*(\S*)\s*(\S*)\s",output)
self.xtrans = float(nums[0][0])
self.ytrans = float(nums[0][1])
@ -306,7 +313,7 @@ class raster:
self.ztrans = float(nums[0][2])
self.single(0,file,box,atoms,bonds,tris,lines)
print time,
print(time, end=' ')
sys.stdout.flush()
i += 1
n += 1
@ -353,11 +360,11 @@ class raster:
self.ztrans = float(nums[0][2])
self.single(0,file,box,atoms,bonds,tris,lines)
print n,
print(n, end=' ')
sys.stdout.flush()
n += 1
print "\n%d images" % ncount
print("\n%d images" % ncount)
# --------------------------------------------------------------------
@ -374,7 +381,7 @@ class raster:
(self.xpixels,self.ypixels,color[0],color[1],color[2],
self.eye,matrix,self.xtrans+xshift,self.ytrans+yshift,
self.ztrans,1.6*self.distance/self.scale)
print >>f,header,
print(header, end=' ', file=f)
# draw box if boxflag or flag is set
# flag = 1 is a pre-call of single to set frame size correctly
@ -385,53 +392,53 @@ class raster:
ncolor = self.vizinfo.nacolor
for atom in atoms:
itype = int(atom[1])
if itype > ncolor: raise StandardError,"atom type too big"
if itype > ncolor: raise Exception("atom type too big")
color = self.vizinfo.acolor[itype]
rad = self.vizinfo.arad[itype]
print >>f,2
print >>f,atom[2],atom[3],atom[4],rad,color[0],color[1],color[2]
print(2, file=f)
print(atom[2],atom[3],atom[4],rad,color[0],color[1],color[2], file=f)
# need to include vizinfo.tfill options
ncolor = self.vizinfo.ntcolor
for tri in tris:
itype = int(tri[1])
if itype > ncolor: raise StandardError,"tri type too big"
if itype > ncolor: raise Exception("tri type too big")
color = self.vizinfo.tcolor[itype]
print >>f,1
print >>f,tri[2],tri[3],tri[4],tri[5],tri[6],tri[7], \
tri[8],tri[9],tri[10],color[0],color[1],color[2]
print(1, file=f)
print(tri[2],tri[3],tri[4],tri[5],tri[6],tri[7], \
tri[8],tri[9],tri[10],color[0],color[1],color[2], file=f)
bound = 0.25 * self.distance
ncolor = self.vizinfo.nbcolor
for bond in bonds:
itype = int(bond[1])
if itype > ncolor: raise StandardError,"bond type too big"
if itype > ncolor: raise Exception("bond type too big")
color = self.vizinfo.bcolor[itype]
rad = self.vizinfo.brad[itype]
if fabs(bond[2]-bond[5]) > bound or fabs(bond[3]-bond[6]) > bound:
continue
print >>f,5
print >>f,bond[2],bond[3],bond[4],rad, \
bond[5],bond[6],bond[7],0.0,color[0],color[1],color[2]
print(5, file=f)
print(bond[2],bond[3],bond[4],rad, \
bond[5],bond[6],bond[7],0.0,color[0],color[1],color[2], file=f)
ncolor = self.vizinfo.nlcolor
for line in lines:
itype = int(line[1])
if itype > ncolor: raise StandardError,"line type too big"
if itype > ncolor: raise Exception("line type too big")
color = self.vizinfo.lcolor[itype]
thick = self.vizinfo.lrad[itype]
print >>f,3
print >>f,line[2],line[3],line[4],thick, \
line[5],line[6],line[7],thick,color[0],color[1],color[2]
print(3, file=f)
print(line[2],line[3],line[4],thick, \
line[5],line[6],line[7],thick,color[0],color[1],color[2], file=f)
for label in self.labels:
print >>f,15
print >>f,10
print >>f,label[2],label[3],label[4]
print >>f,11
print >>f,label[0],label[1],0.0,label[5][0],label[5][1],label[5][2]
print >>f,label[6]
print(15, file=f)
print(10, file=f)
print(label[2],label[3],label[4], file=f)
print(11, file=f)
print(label[0],label[1],0.0,label[5][0],label[5][1],label[5][2], file=f)
print(label[6], file=f)
f.close()
@ -446,26 +453,26 @@ class raster:
# --------------------------------------------------------------------
def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45)
self.vizinfo.setcolors("atom",list(range(100)),"loop")
self.vizinfo.setradii("atom",list(range(100)),0.45)
# --------------------------------------------------------------------
def bdef(self):
self.vizinfo.setcolors("bond",range(100),"loop")
self.vizinfo.setradii("bond",range(100),0.25)
self.vizinfo.setcolors("bond",list(range(100)),"loop")
self.vizinfo.setradii("bond",list(range(100)),0.25)
# --------------------------------------------------------------------
def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0)
self.vizinfo.setcolors("tri",list(range(100)),"loop")
self.vizinfo.setfills("tri",list(range(100)),0)
# --------------------------------------------------------------------
def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25)
self.vizinfo.setcolors("line",list(range(100)),"loop")
self.vizinfo.setradii("line",list(range(100)),0.25)
# --------------------------------------------------------------------
@ -526,32 +533,32 @@ def box_write(f,box,color,thick):
green = color[1]
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("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xhi,ylo,zlo,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zlo,thick,xhi,yhi,zlo,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zhi,thick,xhi,ylo,zhi,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zhi,thick,xhi,yhi,zhi,thick,red,green,blue), file=f)
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)
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)
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)
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)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xlo,yhi,zlo,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zlo,thick,xhi,yhi,zlo,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zhi,thick,xlo,yhi,zhi,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zhi,thick,xhi,yhi,zhi,thick,red,green,blue), file=f)
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)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,ylo,zlo,thick,xlo,ylo,zhi,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,ylo,zlo,thick,xhi,ylo,zhi,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xlo,yhi,zlo,thick,xlo,yhi,zhi,thick,red,green,blue), file=f)
print("3\n%g %g %g %g %g %g %g %g %g %g %g" % \
(xhi,yhi,zlo,thick,xhi,yhi,zhi,thick,red,green,blue), file=f)
# --------------------------------------------------------------------
# compute 3x3 rotation matrix for viewing angle

80
src/svg.py
View File

@ -8,6 +8,18 @@
# svg tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, os, re
try:
import commands
except ImportError:
import subprocess as commands
import functools
from vizinfo import vizinfo
from math import sqrt,atan,cos,sin,fabs
oneline = "3d visualization via SVG files"
docstr = """
@ -110,12 +122,6 @@ s.thick = 2.0 pixel thickness of black atom border
# bgcol = color of background
# vizinfo = scene attributes
# Imports and external programs
import sys, os, commands, re
from vizinfo import vizinfo
from math import sqrt,atan,cos,sin,fabs
try: from DEFAULTS import PIZZA_DISPLAY
except: PIZZA_DISPLAY = "display"
@ -273,7 +279,7 @@ class svg:
if n == nstart or self.panflag: scaleflag = 1
self.single(file,box,atoms,bonds,tris,lines,scaleflag)
print time,
print(time, end=' ')
sys.stdout.flush()
i += 1
n += 1
@ -315,11 +321,11 @@ class svg:
if n == nstart or self.panflag: scaleflag = 1
self.single(file,box,atoms,bonds,tris,lines,scaleflag)
print n,
print(n, end=' ')
sys.stdout.flush()
n += 1
print "\n%d images" % ncount
print("\n%d images" % ncount)
# --------------------------------------------------------------------
@ -420,7 +426,7 @@ class svg:
# convert objects by factor/offset and sort by z-depth
self.convert(olist)
olist.sort(cmprz)
olist.sort(key = functools.cmp_to_key(cmprz))
# write SVG file
@ -430,19 +436,19 @@ class svg:
header = '<?xml version="1.0"?> <svg height="%s" width="%s" >' % \
(self.ypixels,self.xpixels)
header += '<g style="fill-opacity:1.0; stroke:black; stroke-width:0.001;">'
print >>f,header
print(header, file=f)
color = '<rect x="0" y="0" height="%s" width="%s" ' % \
(self.ypixels,self.xpixels)
color += 'fill="rgb(%s,%s,%s)"/>' % \
(self.bgcol[0]*255,self.bgcol[1]*255,self.bgcol[2]*255)
print >>f,color
print(color, file=f)
for element in olist: self.write(f,0,element)
for label in self.labels: self.write(f,1,label)
footer = "</g></svg>"
print >> f,footer
print(footer, file=f)
f.close()
@ -514,80 +520,80 @@ class svg:
if obj[0] == 0: # atom with its color and radius
itype = int(obj[1])
if itype > self.vizinfo.nacolor:
raise StandardError,"atom type too big"
raise Exception("atom type too big")
color = self.vizinfo.acolor[itype]
rad = self.vizinfo.arad[itype]
print >>f,'<circle cx="%s" cy="%s" r="%s" fill="rgb(%s,%s,%s)" stroke-width="%s" />' % \
print('<circle cx="%s" cy="%s" r="%s" fill="rgb(%s,%s,%s)" stroke-width="%s" />' % \
(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), file=f)
elif obj[0] == 1: # tri with its color (need to add fill type)
itype = int(obj[1])
if itype > self.vizinfo.ntcolor:
raise StandardError,"tri type too big"
raise Exception("tri type too big")
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('<polygon points= "%s,%s %s,%s %s,%s" fill="rgb(%s,%s,%s)" stroke="black" stroke-width="0.01" />' % \
(obj[2],obj[3],obj[5],obj[6],obj[8],obj[9],
color[0]*255,color[1]*255,color[2]*255)
color[0]*255,color[1]*255,color[2]*255), file=f)
elif obj[0] == 2: # bond with its color and thickness
itype = int(obj[1])
if itype > self.vizinfo.nbcolor:
raise StandardError,"bond type too big"
raise Exception("bond type too big")
color = self.vizinfo.bcolor[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('<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],
color[0]*255,color[1]*255,color[2]*255,thick*self.factor)
color[0]*255,color[1]*255,color[2]*255,thick*self.factor), file=f)
elif obj[0] == 3: # line with its color and thickness
itype = int(obj[1])
if itype > self.vizinfo.nlcolor:
raise StandardError,"line type too big"
raise Exception("line type too big")
color = self.vizinfo.lcolor[itype]
thick = self.vizinfo.lrad[itype]
print >>f,'<line x1="%s" y1="%s" x2="%s" y2="%s" stroke="rgb(%s,%s,%s)" stroke-width="%s" />' % \
print('<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],
color[0]*255,color[1]*255,color[2]*255,thick*self.factor)
color[0]*255,color[1]*255,color[2]*255,thick*self.factor), file=f)
elif obj[0] == 4: # box line with built-in color and thickness
color = self.bxcol
thick = self.bxthick
print >>f,'<line x1="%s" y1="%s" x2="%s" y2="%s" stroke="rgb(%s,%s,%s)" stroke-width="%s" />' % \
print('<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],
color[0]*255,color[1]*255,color[2]*255,thick*self.factor)
color[0]*255,color[1]*255,color[2]*255,thick*self.factor), file=f)
elif flag == 1:
x = (obj[0]*self.xpixels) + (self.xpixels/2.0)
y = (self.ypixels/2.0) - (obj[1]*self.ypixels)
color = obj[4]
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('<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,
color[0]*255,color[1]*255,color[2]*255,obj[5])
color[0]*255,color[1]*255,color[2]*255,obj[5]), file=f)
# --------------------------------------------------------------------
def adef(self):
self.vizinfo.setcolors("atom",range(100),"loop")
self.vizinfo.setradii("atom",range(100),0.45)
self.vizinfo.setcolors("atom",list(range(100)),"loop")
self.vizinfo.setradii("atom",list(range(100)),0.45)
# --------------------------------------------------------------------
def bdef(self):
self.vizinfo.setcolors("bond",range(100),"loop")
self.vizinfo.setradii("bond",range(100),0.25)
self.vizinfo.setcolors("bond",list(range(100)),"loop")
self.vizinfo.setradii("bond",list(range(100)),0.25)
# --------------------------------------------------------------------
def tdef(self):
self.vizinfo.setcolors("tri",range(100),"loop")
self.vizinfo.setfills("tri",range(100),0)
self.vizinfo.setcolors("tri",list(range(100)),"loop")
self.vizinfo.setfills("tri",list(range(100)),0)
# --------------------------------------------------------------------
def ldef(self):
self.vizinfo.setcolors("line",range(100),"loop")
self.vizinfo.setradii("line",range(100),0.25)
self.vizinfo.setcolors("line",list(range(100)),"loop")
self.vizinfo.setradii("line",list(range(100)),0.25)
# --------------------------------------------------------------------

46
src/tdump.py
View File

@ -8,6 +8,14 @@
# tdump tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys, re, glob, types
import functools
from math import sqrt
from os import popen
oneline = "Read dump files with triangle info"
docstr = """
@ -67,12 +75,6 @@ t.owrap(...) wrap tris to same image as their atoms
# xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float)
# atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
# Imports and external programs
import sys, commands, re, glob, types
from math import sqrt
from os import popen
try:
import numpy as np
oldnumeric = False
@ -100,7 +102,7 @@ class tdump:
self.flist = []
for word in words: self.flist += glob.glob(word)
if len(self.flist) == 0 and len(list) == 1:
raise StandardError,"no ldump file specified"
raise Exception("no ldump file specified")
if len(list) == 1:
self.increment = 0
@ -125,26 +127,26 @@ class tdump:
snap = self.read_snapshot(f)
while snap:
self.snaps.append(snap)
print snap.time,
print(snap.time, end=' ')
sys.stdout.flush()
snap = self.read_snapshot(f)
f.close()
print
print()
# sort entries by timestep, cull duplicates
self.snaps.sort(self.compare_time)
self.snaps.sort(key = functools.cmp_to_key(self.compare_time))
self.cull()
self.nsnaps = len(self.snaps)
print "read %d snapshots" % self.nsnaps
print("read %d snapshots" % self.nsnaps)
# --------------------------------------------------------------------
# read next snapshot from list of files
def next(self):
if not self.increment: raise StandardError,"cannot read incrementally"
if not self.increment: raise Exception("cannot read incrementally")
# read next snapshot in current file using eof as pointer
# if fail, try next file
@ -198,14 +200,14 @@ class tdump:
if snap.natoms:
words = f.readline().split()
ncol = len(words)
for i in xrange(1,snap.natoms):
for i in range(1,snap.natoms):
words += f.readline().split()
floats = map(float,words)
floats = list(map(float,words))
if oldnumeric: atoms = np.zeros((snap.natoms,ncol),np.Float)
else: atoms = np.zeros((snap.natoms,ncol),np.float)
start = 0
stop = ncol
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atoms[i] = floats[start:stop]
start = stop
stop += ncol
@ -220,7 +222,7 @@ class tdump:
def map(self,*pairs):
if len(pairs) % 2 != 0:
raise StandardError, "tdump map() requires pairs of mappings"
raise Exception("tdump map() requires pairs of mappings")
for i in range(0,len(pairs),2):
j = i + 1
self.names[pairs[j]] = pairs[i]-1
@ -250,9 +252,9 @@ class tdump:
# --------------------------------------------------------------------
def findtime(self,n):
for i in xrange(self.nsnaps):
for i in range(self.nsnaps):
if self.snaps[i].time == n: return i
raise StandardError, "no step %d exists" % n
raise Exception("no step %d exists" % n)
# --------------------------------------------------------------------
# delete successive snapshots with duplicate time stamp
@ -295,11 +297,11 @@ class tdump:
corner3y = self.names["corner3y"]
corner3z = self.names["corner3z"]
# create line list from id,type,corner1x,...corner3z
# don't add line if all 4 values are 0 since not a line
# create tris list from id,type,corner1x,...corner3z
# don't add tri if all 4 values are 0 since not a line
tris = []
for i in xrange(snap.natoms):
for i in range(snap.natoms):
atom = snap.atoms[i]
c1 = [atom[corner1x],atom[corner1y],atom[corner1z]]
c2 = [atom[corner2x],atom[corner2y],atom[corner2z]]
@ -335,7 +337,7 @@ class tdump:
# 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
for i in xrange(snap.natoms):
for i in range(snap.natoms):
tag = atoms[i][id]
idump = idsdump[tag]
jdump = idsdump[atomsdump[idump][iother]]

18
src/vcr.py
View File

@ -8,6 +8,15 @@
# vcr tool
# Imports and external programs
from __future__ import print_function, absolute_import
try:
from Tkinter import *
except ImportError:
from tkinter import *
import types
oneline = "VCR-style GUI for 3d interactive OpenGL visualization"
docstr = """
@ -64,11 +73,6 @@ v.saveall() toggle save-all checkbox
# delay_value = delay between frames (secs)
# delay_msec = delay in millisec
# Imports and external programs
from Tkinter import *
import types
# Class definition
class vcr:
@ -88,7 +92,7 @@ class vcr:
# load data for each viewer
# if each viewer has different data set, nframes is for 1st viewer
if len(views) == 0: raise StandardError,"must have at least one GL viewer"
if len(views) == 0: raise Exception("must have at least one GL viewer")
self.viewlist = []
for view in views: self.viewlist.append(view)
for view in self.viewlist: view.reload()
@ -320,7 +324,7 @@ class vcr:
# --------------------------------------------------------------------
def q(self,value):
if type(value) is not types.IntType: value = self.slider_quality.get()
if type(value) is not int: value = self.slider_quality.get()
self.slider_quality.set(value)
for view in self.viewlist: view.q(value)

61
src/vec.py
View File

@ -8,6 +8,11 @@
# vec tool
# Imports and external programs
from __future__ import print_function, absolute_import
import types
oneline = "Create numeric vectors from columns in file or list of vecs"
docstr = """
@ -40,10 +45,6 @@ l.write("file.txt","col1",7,...) write listed vectors to a file
# ptr = dictionary, key = name, value = index into data for which column
# data[i][j] = 2d array of floats, i = 0 to # of entries, j = 0 to nvecs-1
# Imports and external programs
import types
# Class definition
class vec:
@ -53,22 +54,22 @@ class vec:
def __init__(self,data):
self.data = []
if type(data) == types.StringType:
if isinstance(data,str):
lines = open(data,'r').readlines()
for line in lines:
words = line.split()
if len(words) and words[0][0] in "0123456789.-":
self.data.append(map(float,words))
elif type(data) == types.ListType:
self.data.append(list(map(float,words)))
elif isinstance(data, list):
nlen = len(data[0])
for list in data[1:]:
if len(list) != nlen:
raise StandardError,"lists are not all same length"
for i in xrange(nlen):
values = [list[i] for list in data]
self.data.append(map(float,values))
for dlist in data[1:]:
if len(dlist) != nlen:
raise Exception("lists are not all same length")
for i in range(nlen):
values = [dlist[i] for dlist in data]
self.data.append(list(map(float,values)))
else:
raise StandardError,"invalid argument to vec"
raise Exception("invalid argument to vec")
if len(self.data) == 0:
self.nlen = self.nvec = 0
@ -77,25 +78,25 @@ class vec:
self.nvec = len(self.data[0])
self.names = []
for i in xrange(self.nvec):
for i in range(self.nvec):
self.names.append(str("col%d" % (i+1)))
self.ptr = {}
for i in xrange(self.nvec):
for i in range(self.nvec):
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):
if len(keys) == 0:
raise StandardError, "no vectors specified"
raise Exception("no vectors specified")
map = []
for key in keys:
if type(key) == types.IntType: map.append(key-1)
elif self.ptr.has_key(key): map.append(self.ptr[key])
if type(key) == int: map.append(key-1)
elif key in self.ptr: map.append(self.ptr[key])
else:
count = 0
for i in range(self.nvec):
@ -105,12 +106,12 @@ class vec:
if count == 1:
map.append(index)
else:
raise StandardError, "unique vector %s not found" % key
raise Exception("unique vector %s not found" % key)
vecs = []
for i in range(len(keys)):
vecs.append(self.nlen * [0])
for j in xrange(self.nlen):
for j in range(self.nlen):
vecs[i][j] = self.data[j][map[i]]
if len(keys) == 1: return vecs[0]
@ -122,8 +123,8 @@ class vec:
if len(keys):
map = []
for key in keys:
if type(key) == types.IntType: map.append(key-1)
elif self.ptr.has_key(key): map.append(self.ptr[key])
if type(key) == int: map.append(key-1)
elif key in self.ptr: map.append(self.ptr[key])
else:
count = 0
for i in range(self.nvec):
@ -133,13 +134,13 @@ class vec:
if count == 1:
map.append(index)
else:
raise StandardError, "unique vector %s not found" % key
raise Exception("unique vector %s not found" % key)
else:
map = range(self.nvec)
map = list(range(self.nvec))
f = open(filename,"w")
for i in xrange(self.nlen):
for j in xrange(len(map)):
print >>f,self.data[i][map[j]],
print >>f
for i in range(self.nlen):
for j in range(len(map)):
print(self.data[i][map[j]], end=' ', file=f)
print(file=f)
f.close()

53
src/vizinfo.py
View File

@ -18,6 +18,7 @@
# Imports and external programs
from __future__ import print_function, absolute_import
import types
# Class definition
@ -66,20 +67,20 @@ class vizinfo:
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.nacolor)
if which == "bond": ids = range(self.nbcolor)
if which == "tri": ids = range(self.ntcolor)
if which == "line": ids = range(self.nlcolor)
if type(ids) is not types.ListType and type(ids) is not types.TupleType:
if type(ids) is int and ids == 0:
if which == "atom": ids = list(range(self.nacolor))
if which == "bond": ids = list(range(self.nbcolor))
if which == "tri": ids = list(range(self.ntcolor))
if which == "line": ids = list(range(self.nlcolor))
if type(ids) is not list and type(ids) is not tuple:
ids = [ids]
if type(rgbs) is not types.ListType and type(rgbs) is not types.TupleType:
if type(rgbs) is not list and type(rgbs) is not tuple:
rgbs = [rgbs]
# if list of types has a 0, increment each type value
if 0 in ids:
for i in xrange(len(ids)): ids[i] += 1
for i in range(len(ids)): ids[i] += 1
# extend storage list if necessary
# extend other arrays for same "which" so that gl::make_atom_calllist
@ -109,12 +110,12 @@ class vizinfo:
ntypes = len(ids)
nrgbs = len(rgbs)
for i in xrange(ntypes):
for i in range(ntypes):
id = ids[i]
if rgbs[0] == "loop":
list = colors.keys()
red,green,blue = colors[list[i % len(colors)]]
colorlist = list(colors.keys())
red,green,blue = colors[colorlist[i % len(colors)]]
elif ntypes == nrgbs:
red,green,blue = colors[rgbs[i]]
else:
@ -144,20 +145,20 @@ class vizinfo:
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
if which == "atom": ids = range(self.narad)
if which == "bond": ids = range(self.nbrad)
if which == "line": ids = range(self.nlrad)
if type(ids) is not types.ListType and type(ids) is not types.TupleType:
if type(ids) is int and ids == 0:
if which == "atom": ids = list(range(self.narad))
if which == "bond": ids = list(range(self.nbrad))
if which == "line": ids = list(range(self.nlrad))
if type(ids) is not list and type(ids) is not tuple:
ids = [ids]
if type(radii) is not types.ListType and \
type(radii) is not types.TupleType:
if type(radii) is not list and \
type(radii) is not tuple:
radii = [radii]
# if list of types has a 0, increment each type value
if 0 in ids:
for i in xrange(len(ids)): ids[i] += 1
for i in range(len(ids)): ids[i] += 1
# extend storage list if necessary
# extend other arrays for same "which" so that gl::make_atom_calllist
@ -209,18 +210,18 @@ class vizinfo:
# convert args into lists if single values
# if arg = 0, convert to full-range list
if type(ids) is types.IntType and ids == 0:
ids = range(self.ntfill)
if type(ids) is not types.ListType and type(ids) is not types.TupleType:
if type(ids) is int and ids == 0:
ids = list(range(self.ntfill))
if type(ids) is not list and type(ids) is not tuple:
ids = [ids]
if type(fills) is not types.ListType and \
type(fills) is not types.TupleType:
if type(fills) is not list and \
type(fills) is not tuple:
fills = [fills]
# if list of types has a 0, increment each type value
if 0 in ids:
for i in xrange(len(ids)): ids[i] += 1
for i in range(len(ids)): ids[i] += 1
# extend storage list if necessary
# extend other arrays for same "which" so that gl::make_atom_calllist
@ -234,7 +235,7 @@ class vizinfo:
# if list lengths match, set directly, else set types to 1st fill value
if len(fills) == len(ids):
for i in xrange(len(ids)): self.tfill[ids[i]] = int(fills[i])
for i in range(len(ids)): self.tfill[ids[i]] = int(fills[i])
else:
for id in ids: self.tfill[id] = int(fills[0])

27
src/vmd.py
View File

@ -14,6 +14,12 @@
# open a pipe to the executable,
# and feed it Tcl command lines one at a time
# Imports and external programs
from __future__ import print_function, absolute_import
import types, os
import numpy
oneline = "Control VMD from python"
docstr = """
@ -40,11 +46,6 @@ v.debug([True|False]) display generated VMD script commands?
# History
# 11/10, Axel Kohlmeyer (Temple U): original version
# Imports and external programs
import types, os
import numpy
try: from DEFAULTS import PIZZA_VMDNAME
except: PIZZA_VMDNAME = "vmd"
try: from DEFAULTS import PIZZA_VMDDIR
@ -56,8 +57,8 @@ except: PIZZA_VMDARCH = "LINUX"
try: import pexpect
except:
print "pexpect from http://pypi.python.org/pypi/pexpect", \
"is required for vmd tool"
print("pexpect from http://pypi.python.org/pypi/pexpect", \
"is required for vmd tool")
raise
# Class definition
@ -103,7 +104,7 @@ class vmd:
self.VMD.sendline(command)
self.VMD.expect('vmd >')
if self.debugme:
print "call+result:"+self.VMD.before
print("call+result:"+self.VMD.before)
return
# --------------------------------------------------------------------
@ -121,9 +122,9 @@ class vmd:
# turn on debugging info
def debug(self,status=True):
if status and not self.debugme:
print 'Turning vmd.py debugging ON.'
print('Turning vmd.py debugging ON.')
if not status and self.debugme:
print 'Turning vmd.py debugging OFF.'
print('Turning vmd.py debugging OFF.')
self.debugme = status
# --------------------------------------------------------------------
@ -133,16 +134,16 @@ class vmd:
self.__call__('menu main on')
while 1:
try:
command = raw_input("vmd > ")
command = input("vmd > ")
except EOFError:
print "(EOF)"
print("(EOF)")
self.__call__('menu main off')
return
if command == "quit" or command == "exit":
self.__call__('menu main off')
return
if command == "gopython":
print "gopython not supported here"
print("gopython not supported here")
continue
self.__call__(command)

141
src/vtk.py
View File

@ -8,6 +8,9 @@
# vtk tool
from __future__ import print_function, absolute_import
import sys, re
oneline = "Convert LAMMPS snapshots to VTK format"
docstr = """
@ -34,8 +37,6 @@ v.single(N,"file") write snapshot for timestep N to file.vtk
# Imports and external programs
import sys, re
# Class definition
class vtk:
@ -55,7 +56,7 @@ class vtk:
n = flag = 0
which,time,flag = self.data.iterator(flag)
time,box,atoms,bonds,tris,lines = self.data.viz(which)
print time,
print(time, end=' ')
sys.stdout.flush()
if len(tris): surface(tris)
@ -70,12 +71,12 @@ class vtk:
time,box,atoms,bonds,tris,lines = self.data.viz(which)
for atom in atoms: allatoms.append(atom)
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
particle(file,allatoms)
print "\nwrote %d snapshots to %s in VTK format" % (n,file)
print("\nwrote %d snapshots to %s in VTK format" % (n,file))
# --------------------------------------------------------------------
@ -105,11 +106,11 @@ class vtk:
particle(file,atoms)
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
print "\nwrote %s snapshots in VTK format" % n
print("\nwrote %s snapshots in VTK format" % n)
# --------------------------------------------------------------------
def manyGran(self,*args,**kwargs):
@ -159,11 +160,11 @@ class vtk:
except: nvalues = 0
particleGran(file,atoms,names,nvalues)
if outputfl: print time,
if outputfl: print(time, end=' ')
if outputfl: sys.stdout.flush()
n += 1
if outputfl: print "\nwrote %s granular snapshots in VTK format" % n
if outputfl: print("\nwrote %s granular snapshots in VTK format" % n)
# --------------------------------------------------------------------
def single(self,time,*args):
@ -210,7 +211,7 @@ def generateFilename(root,fileNos,n):
def surface(tris):
ntypes = tris[-1][1]
for i in xrange(ntypes):
for i in range(ntypes):
itype = i+1
v = {}
nvert = ntri = 0
@ -218,19 +219,19 @@ def surface(tris):
if tri[1] == itype:
ntri += 1
vert = (tri[2],tri[3],tri[4])
if not v.has_key(vert):
if vert not in v:
v[vert] = nvert
nvert += 1
vert = (tri[5],tri[6],tri[7])
if not v.has_key(vert):
if vert not in v:
v[vert] = nvert
nvert += 1
vert = (tri[8],tri[9],tri[10])
if not v.has_key(vert):
if vert not in v:
v[vert] = nvert
nvert += 1
keys = v.keys()
keys = list(v.keys())
vinverse = {}
for key in keys:
vinverse[v[key]] = key
@ -238,15 +239,15 @@ def surface(tris):
filename = "SURF" + str(itype) + ".vtk"
f = open(filename,"w")
print >>f,"# vtk DataFile Version 3.0"
print >>f,"Generated by pizza.py"
print >>f,"ASCII"
print >>f,"DATASET POLYDATA"
print >>f,"POINTS %d float" % nvert
for i in xrange(nvert):
print("# vtk DataFile Version 3.0", file=f)
print("Generated by pizza.py", file=f)
print("ASCII", file=f)
print("DATASET POLYDATA", file=f)
print("POINTS %d float" % nvert, file=f)
for i in range(nvert):
tuple = vinverse[i]
print >>f,tuple[0],tuple[1],tuple[2]
print >>f,"POLYGONS",ntri,4*ntri
print(tuple[0],tuple[1],tuple[2], file=f)
print("POLYGONS",ntri,4*ntri, file=f)
for tri in tris:
if tri[1] == itype:
vert = (tri[2],tri[3],tri[4])
@ -255,10 +256,10 @@ def surface(tris):
ivert2 = v[vert]
vert = (tri[8],tri[9],tri[10])
ivert3 = v[vert]
print >>f,3,ivert1,ivert2,ivert3
print >>f
print >>f,"CELL_DATA",ntri
print >>f,"POINT_DATA",nvert
print(3,ivert1,ivert2,ivert3, file=f)
print(file=f)
print("CELL_DATA",ntri, file=f)
print("POINT_DATA",nvert, file=f)
f.close()
@ -268,23 +269,23 @@ def surface(tris):
def particle(file,atoms):
f = open(file,"w")
print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by pizza.py"
print >>f,"ASCII"
print >>f,"DATASET POLYDATA"
print >>f,"POINTS %d float" % len(atoms)
print("# vtk DataFile Version 2.0", file=f)
print("Generated by pizza.py", file=f)
print("ASCII", file=f)
print("DATASET POLYDATA", file=f)
print("POINTS %d float" % len(atoms), file=f)
for atom in atoms:
print >>f,atom[2],atom[3],atom[4]
print >>f,"VERTICES",len(atoms),2*len(atoms)
for i in xrange(len(atoms)):
print >>f,1,i
print >>f,"POINT_DATA",len(atoms)
print >>f,"SCALARS atom_type int 1"
print >>f,"LOOKUP_TABLE default"
print(atom[2],atom[3],atom[4], file=f)
print("VERTICES",len(atoms),2*len(atoms), file=f)
for i in range(len(atoms)):
print(1,i, file=f)
print("POINT_DATA",len(atoms), file=f)
print("SCALARS atom_type int 1", file=f)
print("LOOKUP_TABLE default", file=f)
for atom in atoms:
itype = int(atom[1])
print >>f,itype,
print >>f
print(itype, end=' ', file=f)
print(file=f)
f.close()
@ -292,17 +293,17 @@ def particle(file,atoms):
def boundingBox(file,xlo,xhi,ylo,yhi,zlo,zhi):
f = open(file,"w")
print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by pizza.py"
print >>f,"ASCII"
print >>f,"DATASET RECTILINEAR_GRID"
print >>f,"DIMENSIONS 2 2 2"
print >>f,"X_COORDINATES 2 float"
print >>f,xlo,xhi
print >>f,"Y_COORDINATES 2 float"
print >>f,ylo,yhi
print >>f,"Z_COORDINATES 2 float"
print >>f,zlo,zhi
print("# vtk DataFile Version 2.0", file=f)
print("Generated by pizza.py", file=f)
print("ASCII", file=f)
print("DATASET RECTILINEAR_GRID", file=f)
print("DIMENSIONS 2 2 2", file=f)
print("X_COORDINATES 2 float", file=f)
print(xlo,xhi, file=f)
print("Y_COORDINATES 2 float", file=f)
print(ylo,yhi, file=f)
print("Z_COORDINATES 2 float", file=f)
print(zlo,zhi, file=f)
def typestr(o):
string = str(type(o))
@ -320,20 +321,20 @@ def particleGran(file,atoms,names,n_values):
scalars, vectors = findScalarsAndVectors(names)
# print head
print >>f,"# vtk DataFile Version 2.0"
print >>f,"Generated by lpp.py"
print >>f,"ASCII"
print >>f,"DATASET POLYDATA"
print >>f,"POINTS %d float" % len(atoms)
print("# vtk DataFile Version 2.0", file=f)
print("Generated by lpp.py", file=f)
print("ASCII", file=f)
print("DATASET POLYDATA", file=f)
print("POINTS %d float" % len(atoms), file=f)
for atom in atoms:
print >>f, atom[vectors['x']], atom[vectors['x']+1], atom[vectors['x']+2] #atom[3],atom[4],atom[5] #write x,y,z [atom[0]=id, atom[1]=type]
print >>f,"VERTICES",len(atoms),2*len(atoms)
for i in xrange(len(atoms)):
print >>f,1,i
print >>f,"POINT_DATA",len(atoms)
print(atom[vectors['x']], atom[vectors['x']+1], atom[vectors['x']+2] , file=f) #atom[3],atom[4],atom[5] #write x,y,z [atom[0]=id, atom[1]=type]
print("VERTICES", len(atoms), 2*len(atoms), file=f)
for i in range(len(atoms)):
print(1,i, file=f)
print("POINT_DATA",len(atoms), file=f)
if len(atoms) == 0:
print >> f
print('', file=f)
f.close()
return
@ -353,9 +354,9 @@ def particleGran(file,atoms,names,n_values):
else: # if no atoms are present
pass
print >>f,"VECTORS",key,vectortype
print("VECTORS",key,vectortype, file=f)
for atom in atoms:
print >>f, atom[vectors[key]], atom[vectors[key]+1], atom[vectors[key]+2]
print(atom[vectors[key]], atom[vectors[key]+1], atom[vectors[key]+2], file=f)
# print SCALARS
for key in scalars.keys():
@ -368,12 +369,12 @@ def particleGran(file,atoms,names,n_values):
else: # if no atoms are present
pass
print >>f,"SCALARS",key,scalartype,1
print >>f,"LOOKUP_TABLE default"
print("SCALARS",key,scalartype,1, file=f)
print("LOOKUP_TABLE default", file=f)
for atom in atoms:
print >>f, atom[scalars[key]]
print(atom[scalars[key]], file=f)
print >>f
print('', file=f)
f.close()
def findScalarsAndVectors(names):
@ -387,7 +388,7 @@ def findScalarsAndVectors(names):
indices[names[name]]=name
# 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 range(max(indices)):
if i not in indices:
indices[i]=""
@ -441,7 +442,7 @@ def findScalarsAndVectors(names):
i+=1
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()
return scalars, vectors

33
src/xyz.py
View File

@ -8,6 +8,10 @@
# xyz tool
# Imports and external programs
from __future__ import print_function, absolute_import
import sys
oneline = "Convert LAMMPS snapshots to XYZ format"
docstr = """
@ -29,9 +33,6 @@ x.single(N,"file") write snapshot for timestep N to file.xyz
# Variables
# data = data file to read from
# Imports and external programs
import sys
# Class definition
@ -56,18 +57,18 @@ class xyz:
if flag == -1: break
time,box,atoms,bonds,tris,lines = self.data.viz(which)
print >>f,len(atoms)
print >>f,"Atoms"
print(len(atoms), file=f)
print("Atoms", file=f)
for atom in atoms:
itype = int(atom[1])
print >>f,itype,atom[2],atom[3],atom[4]
print(itype,atom[2],atom[3],atom[4], file=f)
print time,
print(time, end=' ')
sys.stdout.flush()
n += 1
f.close()
print "\nwrote %d snapshots to %s in XYZ format" % (n,file)
print("\nwrote %d snapshots to %s in XYZ format" % (n,file))
# --------------------------------------------------------------------
@ -91,17 +92,17 @@ class xyz:
file = root + str(n)
file += ".xyz"
f = open(file,"w")
print >>f,len(atoms)
print >>f,"Atoms"
print(len(atoms), file=f)
print("Atoms", file=f)
for atom in atoms:
itype = int(atom[1])
print >>f,itype,atom[2],atom[3],atom[4]
print time,
print(itype,atom[2],atom[3],atom[4], file=f)
print(time, end=' ')
sys.stdout.flush()
f.close()
n += 1
print "\nwrote %s snapshots in XYZ format" % n
print("\nwrote %s snapshots in XYZ format" % n)
# --------------------------------------------------------------------
@ -113,9 +114,9 @@ class xyz:
which = self.data.findtime(time)
time,box,atoms,bonds,tris,lines = self.data.viz(which)
f = open(file,"w")
print >>f,len(atoms)
print >>f,"Atoms"
print(len(atoms), file=f)
print("Atoms", file=f)
for atom in atoms:
itype = int(atom[1])
print >>f,itype,atom[2],atom[3],atom[4]
print(itype,atom[2],atom[3],atom[4], file=f)
f.close()