def main():
"""
Read in data file and replicate it
"""
#
# Read options
#
options, args = get_options()
#
# Initialize mpi
#
p = mpiBase.getMPIObject()
pt = periodictable()
#
# Read in cply file into a structure container object
#
bb_o = Buildingblock()
bb_o.read_xmol(options.in_xyz)
if( options.setlabel ): bb_o.set_label()
if( options.setmass ): bb_o.set_mass()
print bb_o
comment = "Read in from {} to output {} ".format(options.in_xyz,options.out_id)
append = False
bb_o.ptclC.write_xmol("{}.xyz".format(options.out_id),comment,append)
bb_o.write_cply("{}.cply".format(options.out_id),write_ff=True,write_bonds=True)
del bb_o
def main():
"""
Read in data file and replicate it
"""
#
# Read options
#
options, args = get_options()
#
# Initialize mpi
#
p = mpiBase.getMPIObject()
pt = periodictable()
#
# Read in cply file into a structure container object
#
bb_o = Buildingblock()
bb_o.read_xmol(options.in_xyz)
if (options.setlabel): bb_o.set_label()
if (options.setmass): bb_o.set_mass()
print bb_o
comment = "Read in from {} to output {} ".format(options.in_xyz,
options.out_id)
append = False
bb_o.ptclC.write_xmol("{}.xyz".format(options.out_id), comment, append)
bb_o.write_cply("{}.cply".format(options.out_id),
write_ff=True,
write_bonds=True)
del bb_o
