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convert tabs to spaces, remove extra spaces, fix comments

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This commit is contained in:
danielque
2023-08-09 16:49:09 +02:00
parent 633058e1ab
commit d560b34214
47 changed files with 1263 additions and 1266 deletions
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18
scripts/density2d.py
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@ -1,4 +1,4 @@
#!/usr/bin/python
#!/usr/bin/python
# Script: density2d.py
# Purpose: binned atom density by atom type
@ -65,12 +65,12 @@ while 1:
ntypes = int(ntypes)
bin = np.zeros(shape=(nbins,nbins,ntypes))
first = 0
box = (d.snaps[-1].xlo,d.snaps[-1].ylo,d.snaps[-1].zlo,
d.snaps[-1].xhi,d.snaps[-1].yhi,d.snaps[-1].zhi)
vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2])
vol = (box[3] - box[0]) * (box[4] - box[1]) * (box[5] - box[2])
if direction == "z":
if direction == "z":
type,x,y,z = d.vecs(time,"type","x","y","z")
bidirect = 'x/y'
dx = box[3] - box[0]
@ -90,7 +90,7 @@ while 1:
y0 = box[2] + float(dy)/float(nbins)/2.0
zmax = min(zmax,box[4])
zmin = max(zmin,box[1])
elif direction == "x":
elif direction == "x":
type,x,y,z = d.vecs(time,"type","y","z","x")
bidirect = 'y/z'
dx = box[4] - box[1]
@ -105,7 +105,7 @@ while 1:
type = map(int,type)
natoms = len(type)
for i in xrange(natoms): type[i] -= 1
for i in xrange(natoms):
ibin = int(nbins*x[i])
jbin = int(nbins*y[i])
@ -119,10 +119,10 @@ while 1:
nsnaps += 1
print time,
print
print
print "Printing %s-mapped density distribution for %s-slice [%.2f,%.2f] in mol/L to %s" %(bidirect, direction, zmin, zmax, outfile)
conversion = 1660.53873 # convert from atoms/Angs^3 to mol/L
fp = open(outfile,"w")
# '''Uncomment for column headers. Commented for consistency with density.py'''
# print >>fp, " %8s %8s " %('ra', 'rb'),
@ -134,5 +134,5 @@ for i in xrange(nbins):
print >>fp, " %8.3f %8.3f " %(float(i)/float(nbins)*float(dx)+float(x0), float(j)/float(nbins)*float(dy)+float(y0)),
for k in xrange(ntypes):
print >>fp, " %8.3f " % (conversion*bin[j][i][k]/nsnaps),
print >>fp
print >>fp
fp.close()