Removed bits of useless force computation.
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@ -48,7 +48,7 @@ class BI(PairTabulate):
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else:
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sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n")
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self.kbT = kb * T
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self.r, self.e, self.f = self.read_rdf(self.args.rdffile)
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self.r, self.e = self.read_rdf(self.args.rdffile)
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# This function assumes LAMMPS format for rdf with a single entry
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def read_rdf(self, rdffile):
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@ -62,11 +62,9 @@ class BI(PairTabulate):
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return self.inversion(r, g)
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def inversion(self, r, g):
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r = r
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e = -self.kbT * np.log(g)
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e = self.complete_exponential(r, e)
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f = -np.gradient(e, r)
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return r, e, f
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return r, e,
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def complete_exponential(self, r, e):
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r_temp = r[e != np.inf]
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