def estimatebox(mols,maxs,dim):
delta = 0.125
box = list(maxs)
box[dim] /= 2
dist0 = rdf.calc(mols, maxs, binw=delta*2, cutoff=cutoff)
#print dist0
zeros = 0
while dist0[zeros] == 0.0:
zeros += 1
maxs[dim] = box[dim] + zeros*delta*2
#tune x
while delta > 0.00001:
dist0 = rdf.calc(mols, maxs, binw=delta*2, cutoff=cutoff)
#print dist0
best = 0
bestsize = 0.0
while box[dim] < maxs[dim]:
dist = rdf.calc(mols, box, binw=delta*2, cutoff=cutoff)
count = 0
n = min(len(dist),len(dist0))
for i in range(n):
if (dist[i] ==0 and dist0[i] == 0):
count += 1
if best < count:
best = count
bestsize = box[dim]
#print best,bestsize,dist
box[dim] += delta
delta /= 2
box[dim] = bestsize - delta*2
maxs[dim] = bestsize + delta*4
maxs[dim] = bestsize
return bestsize
cutoff = float(sys.argv[1])
while True:
# read a line, anyway
line = sys.stdin.readline()
if len(line) == 0:
break
columns = line.split()
# look up tags
tag = columns[0]
if tag in ("@BOX3",):
line = sys.stdin.readline()
columns = line.split()
box = map(float, columns[0:3])
elif tag in ("@WTG6", "@WTG3", "@NX4A", "@NX3A"):
# get the first line == number of molecules
line = sys.stdin.readline()
columns = line.split()
nmol = int(columns[0])
mols = []
for i in range(nmol):
line = sys.stdin.readline()
columns = line.split()
xyz = map(float, columns[0:3])
for dim in range(3):
xyz[dim] -= math.floor(xyz[dim] / box[dim]) * box[dim]
mols.append(xyz)
dist = rdf.calc(mols, box, binw=0.5, cutoff=cutoff)
print dist
