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Small speed improvement

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This commit is contained in:
Léo Gaspard 2019-04-28 12:57:44 +02:00
parent 71fddec7cb
commit 2c16eaab6c
1 changed files with 30 additions and 19 deletions
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49
generer.py
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@ -62,17 +62,9 @@ def printProgressBar (start, now, iteration, total, prefix = '', suffix = '', de
filledLength = int(length * iteration // total)
bar = fill * filledLength + '-' * (length - filledLength)
hours = now.hour-start.hour
if now.minute-start.minute < 0:
minuts = 60 + now.minute-start.minute
else:
minuts = now.minute-start.minute
if now.second-start.second < 0:
second = 60 + now.second-start.second
else:
second = now.second-start.second
dif = now-start
print('\r%s |%s| %s%% %s Elapsed time : %2i h %2i m %2i s' % (prefix, bar, percent, suffix,hours,minuts,second), end = '\r')
print('\r%30s |%s| %5s%% %s Elapsed time : %s' % (prefix, bar, percent, suffix,str(dif)), end = '\r')
# Print New Line on Complete
if iteration == total:
print()
@ -521,17 +513,36 @@ def optimization(coords):
def count_neighbours(coords):
start = datetime.datetime.now()
for i in coords:
neighbour = 0
for j in coords:
i.append(0)
count = 0
for i in range(len(coords)-1):
for j in range(i+1,len(coords)):
count += 1
now = datetime.datetime.now()
printProgressBar(start,now,coords.index(j)+coords.index(i),2*len(coords),prefix='Counting neighbours',length=50)
if distance(i,j) < atoms[atoms.index(i[3])+3] and i[3] != j[3]:
neighbour += 1
if neighbour == atoms[atoms.index(i[3])+2]:
i.append('full')
else:
i.append(neighbour)
printProgressBar(start,now,count,(len(coords)*(len(coords)-1))/2,prefix='Counting neighbours',length=50)
if distance(coords[i],coords[j]) < atoms[atoms.index(coords[i][3])+3] and coords[i][3] != coords[j][3]:
coords[i][5] += 1
coords[j][5] += 1
for i in coords:
if i[5] == atoms[atoms.index(i[3])+2]:
i[5] == 'full'
# for i in coords:
# neighbour = 0
# for j in coords:
# now = datetime.datetime.now()
# printProgressBar(start,now,coords.index(j)+coords.index(i)*len(coords),len(coords)**2,prefix='Counting neighbours',length=50)
# if distance(i,j) < atoms[atoms.index(i[3])+3] and i[3] != j[3]:
# neighbour += 1
# if neighbour == atoms[atoms.index(i[3])+2]:
# i.append('full')
# else:
# i.append(neighbour)
return coords
def evjen(coords):