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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
examples/group_energy.py
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@ -6,11 +6,11 @@
# return distance sq between 2 atoms with PBC
def distance(box,x1,y1,z1,x2,y2,z2):
delx = x2 - x1
dely = y2 - y1
delz = z2 - z1
xprd = box[3] - box[0]
yprd = box[4] - box[1]
zprd = box[5] - box[2]
@ -30,7 +30,7 @@ def distance(box,x1,y1,z1,x2,y2,z2):
delz += zprd
else:
delz -= zprd
distsq = delx*delx + dely*dely + delz*delz
return distsq
@ -39,10 +39,10 @@ def distance(box,x1,y1,z1,x2,y2,z2):
if len(argv) < 3:
raise StandardError,"group_energy.py data.file dump.file1 dump.file2 ..."
dt = data(argv[1]) # data file
dt = data(argv[1]) # data file
q = dt.get("Atoms",4)
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")
@ -97,8 +97,8 @@ while 1:
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
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)