convert tabs to spaces, remove extra spaces, fix comments

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

View File

@ -1,4 +1,4 @@
#!/usr/bin/python
#!/usr/bin/python
# Script: density.py
# Purpose: binned atom density by atom type
@ -43,19 +43,19 @@ while 1:
bin = nbins * [0]
for i in xrange(nbins): bin[i] = ntypes * [0]
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 == "x": type,x = d.vecs(time,"type","x")
elif direction == "y": type,x = d.vecs(time,"type","y")
elif direction == "z": type,x = d.vecs(time,"type","z")
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] + 0.5)
if (ibin < 0): ibin += nbins
@ -63,15 +63,15 @@ while 1:
bin[ibin][type[i]] += nbins/vol
nsnaps += 1
print time,
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),
print >>fp, float(i)/float(nbins),
for j in xrange(ntypes):
print >>fp, conversion*bin[i][j]/nsnaps,
print >>fp
print >>fp
fp.close()