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()