def write_xyz(time):
# print the current line to file
with open(xyz_file, 'a') as f:
print(N, file=f)
print(time, file=f) # xyz format for VMD requires a line here, and ignores it; I put the time here.
for e,a in zip(element_names, atoms):
x = box.diff(a.x, sim.vec())
print(e, *x, file=f)
def write_xyz(time):
# print the current line to file
with open(opts.xyz, 'a') as f:
print(N, file=f)
# xyz format for VMD requires a line here, and ignores it; I put the time here.
print(time, file=f)
for a in atoms:
x = box.diff(a.x, sim.vec())
print('C', *x, file=f)
def write_xyz(time):
# print the current line to file
with open(opts.xyz, 'a') as f:
print(N, file=f)
# xyz format for VMD requires a line here, and ignores it; I put the time here.
print(time, file=f)
for a in atoms:
x = box.diff(a.x, sim.vec())
print('C', *x, file=f)
def write_xyz(time):
# print the current line to file
with open(xyz_file, 'a') as f:
print(N, file=f)
print(
time, file=f
) # xyz format for VMD requires a line here, and ignores it; I put the time here.
for e, a in zip(element_names, atoms):
x = box.diff(a.x, sim.vec())
print(e, *x, file=f)
