def update(fname):
coords = np.loadtxt("coords")
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
for i in range(len(b.atoms)):
b.atoms[i].x = coords[i]
toFullLammps(b, "new.data")
def update(fname):
coords = np.loadtxt("coords")
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
for i in range(len(b.atoms)):
b.atoms[i].x = coords[i]
toFullLammps(b, "new.data")
def gen(fname, infile):
f = open("inp", "r")
for i in f:
tokens = i.strip().split()
nmols = [int(j) for j in tokens]
print nmols
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
mols = extract_mols(b)
c = grow_system(b, mols, nmols)
c.assignAtomTypes()
toFullLammps(c)
def gen(fname, infile):
f = open("inp", "r")
for i in f:
tokens = i.strip().split()
nmols = [int(j) for j in tokens]
print nmols
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
mols = extract_mols(b)
c = grow_system(b, mols, nmols)
c.assignAtomTypes()
toFullLammps(c)
def fconv(fname):
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
toPdb(b)
def fconv(fname):
a = FullData(fname)
b = a.parser()
b.assignAtomTypes()
toPdb(b)