def pf_inp_run(input_fname):
prog_type,scan_type,gopt_s_fnameb,tup,bes=ginp_inp(input_fname)
if scan_type=="diha":
bes=map(int,bes)
ds=DihAScan(None,gopt_s_fnameb,None,"mm3",None,None,None,bes,tup)
if prog_type=="nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
elif scan_type=="bond":
bes=map(lambda x:10.*x,bes)
bes=map(int,bes)
ds=BondScan(None,gopt_s_fnameb,None,"mm3",None,None,None,bes,tup)
if prog_type=="nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
elif scan_type=="angl":
bes=map(lambda x:10.*x,bes)
bes=map(int,bes)
ds=AnglScan(None,gopt_s_fnameb,None,"mm3",None,None,None,bes,tup)
if prog_type=="nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
def pf_inp_run(input_fname):
prog_type, scan_type, gopt_s_fnameb, tup, bes = ginp_inp(input_fname)
if scan_type == "diha":
bes = map(int, bes)
ds = DihAScan(None, gopt_s_fnameb, None, "mm3", None, None, None, bes,
tup)
if prog_type == "nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
elif scan_type == "bond":
bes = map(lambda x: 10. * x, bes)
bes = map(int, bes)
ds = BondScan(None, gopt_s_fnameb, None, "mm3", None, None, None, bes,
tup)
if prog_type == "nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
elif scan_type == "angl":
bes = map(lambda x: 10. * x, bes)
bes = map(int, bes)
ds = AnglScan(None, gopt_s_fnameb, None, "mm3", None, None, None, bes,
tup)
if prog_type == "nwchem":
ds.write_nwchem_inputs()
else:
ds.write_gamess_inputs()
