def pf_out_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)
ds=DihAScan(None,gopt_s_fnameb,None,"mm3",None,None,None,bes,tup)
if prog_type=="nwchem":
ds.read_nwchem_outputs()
else:
ds.read_gamess_outputs()
ds.write_gouts_data()
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.read_nwchem_outputs()
else:
ds.read_gamess_outputs()
ds.write_gouts_data()
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.read_nwchem_outputs()
else:
ds.read_gamess_outputs()
ds.write_gouts_data()
