zhyang-dev/LPP
1
0
Fork 0
mirror of https://github.com/ParticulateFlow/LPP.git synced 2025-12-08 06:37:46 +00:00
Code Issues Actions Packages Projects Releases Wiki Activity

convert tabs to spaces, remove extra spaces, fix comments

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

22
scripts/distance.py
View File

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