ICODE-ADC/lammps
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Removed bits of useless force computation.

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This commit is contained in:
Germain Clavier
2023-03-03 15:12:27 +01:00
parent 67d4893f6e
commit 4612cd94f0
1 changed files with 2 additions and 4 deletions
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6
tools/tabulate/pair_bi_tabulate.py
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@ -48,7 +48,7 @@ class BI(PairTabulate):
else: else:
sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n") sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n")
self.kbT = kb * T self.kbT = kb * T
self.r, self.e, self.f = self.read_rdf(self.args.rdffile) self.r, self.e = self.read_rdf(self.args.rdffile)
# This function assumes LAMMPS format for rdf with a single entry # This function assumes LAMMPS format for rdf with a single entry
def read_rdf(self, rdffile): def read_rdf(self, rdffile):
@ -62,11 +62,9 @@ class BI(PairTabulate):
return self.inversion(r, g) return self.inversion(r, g)
def inversion(self, r, g): def inversion(self, r, g):
r = r
e = -self.kbT * np.log(g) e = -self.kbT * np.log(g)
e = self.complete_exponential(r, e) e = self.complete_exponential(r, e)
f = -np.gradient(e, r) return r, e,
return r, e, f
def complete_exponential(self, r, e): def complete_exponential(self, r, e):
r_temp = r[e != np.inf] r_temp = r[e != np.inf]