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make --rdffile, --units, and --temperature required arguments

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This commit is contained in:
Axel Kohlmeyer
2023-03-03 20:51:28 -05:00
parent c3c6c5f154
commit fc4ca0503e
1 changed files with 14 additions and 16 deletions
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26
tools/tabulate/pair_bi_tabulate.py
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@ -29,15 +29,10 @@ class BI(PairTabulate):
action="store_true", action="store_true",
help="Shift potential energy to be zero at outer cutoff", help="Shift potential energy to be zero at outer cutoff",
) )
self.parser.add_argument( self.parser.add_argument("--units", required=True, help="LAMMPS units to use")
"--rdffile", default="rdf.dat", help="Rdf file to be read." self.parser.add_argument("--rdffile", required=True, help="Rdf file to be read")
) self.parser.add_argument("--temperature", required=True, type=float,
self.parser.add_argument( help="Temperature for Boltzman Inversion.")
"--units", default="lj", help="LAMMPS units to use [default lj]."
)
self.parser.add_argument(
"--temperature", default=0, type=float, help="Temperature for BI."
)
try: try:
self.args = self.parser.parse_args() self.args = self.parser.parse_args()
except argparse.ArgumentError: except argparse.ArgumentError:
@ -48,16 +43,19 @@ class BI(PairTabulate):
else: else:
sys.exit("Invalid temperature provided.") sys.exit("Invalid temperature provided.")
kb = 1 kb = 1.0
# Add more kb units if you need # 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 kb = 1.380649e-23 # J/K
elif self.args.units == "metal": elif self.units == "metal":
kb = 8.617333e-5 # eV/K kb = 8.617333e-5 # eV/K
elif self.args.units == "real": elif self.units == "real":
kb = 1.987204e-3 # kcal/mol/K kb = 1.987204e-3 # kcal/mol/K
else: 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.kbT = kb * T
self.r, self.e = self.read_rdf(self.args.rdffile) self.r, self.e = self.read_rdf(self.args.rdffile)