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(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)