diff --git a/tools/tabulate/pair_bi_tabulate.py b/tools/tabulate/pair_bi_tabulate.py index 615f7db14f..233cbe4d69 100755 --- a/tools/tabulate/pair_bi_tabulate.py +++ b/tools/tabulate/pair_bi_tabulate.py @@ -29,15 +29,10 @@ class BI(PairTabulate): action="store_true", help="Shift potential energy to be zero at outer cutoff", ) - self.parser.add_argument( - "--rdffile", default="rdf.dat", help="Rdf file to be read." - ) - self.parser.add_argument( - "--units", default="lj", help="LAMMPS units to use [default lj]." - ) - self.parser.add_argument( - "--temperature", default=0, type=float, help="Temperature for BI." - ) + self.parser.add_argument("--units", required=True, help="LAMMPS units to use") + self.parser.add_argument("--rdffile", required=True, help="Rdf file to be read") + self.parser.add_argument("--temperature", required=True, type=float, + help="Temperature for Boltzman Inversion.") try: self.args = self.parser.parse_args() except argparse.ArgumentError: @@ -48,16 +43,19 @@ class BI(PairTabulate): else: sys.exit("Invalid temperature provided.") - kb = 1 + kb = 1.0 # Add more kb units if you need - if self.args.units == "si": + self.units = self.args.units + if self.units == "lj": + kb = 1.0 # reduced + elif self.units == "si": kb = 1.380649e-23 # J/K - elif self.args.units == "metal": - kb = 8.617333e-5 # eV/K - elif self.args.units == "real": - kb = 1.987204e-3 # kcal/mol/K + elif self.units == "metal": + kb = 8.617333e-5 # eV/K + elif self.units == "real": + kb = 1.987204e-3 # kcal/mol/K else: - sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n") + sys.exit("Unsupported units setting " + self.units) self.kbT = kb * T self.r, self.e = self.read_rdf(self.args.rdffile)