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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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14
scripts/cluster.py
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@ -31,11 +31,11 @@ def distance(atom1,atom2,box):
x2 = atom2[2]
y2 = atom2[3]
z2 = atom2[4]
delx = x2 - x1
dely = y2 - y1
delz = z2 - z1
xprd = box[3] - box[0]
yprd = box[4] - box[1]
zprd = box[5] - box[2]
@ -55,7 +55,7 @@ def distance(atom1,atom2,box):
delz += zprd
else:
delz -= zprd
distsq = delx*delx + dely*dely + delz*delz
return distsq
@ -92,7 +92,7 @@ while 1:
sys.stdout.flush()
# loop over all type1 atoms
n = len(atoms)
for i in xrange(n):
itype = atoms[i][1]
@ -101,15 +101,15 @@ while 1:
# loop over all type2 atoms
# increment cluster count if distance is within cutoff
for j in xrange(n):
jtype = atoms[j][1]
if jtype != type2 or i == j: continue
if jtype != type2 or i == j: continue
distsq = distance(atoms[i],atoms[j],box)
if distsq < cutsq: ncount += 1
# increment histogram count
if ncount >= nbin: cluster[nbin-1] += 1
else: cluster[ncount] += 1