From 4612cd94f0a3122cf98644952ad27edca0783699 Mon Sep 17 00:00:00 2001 From: Germain Clavier Date: Fri, 3 Mar 2023 15:12:27 +0100 Subject: [PATCH] Removed bits of useless force computation. --- tools/tabulate/pair_bi_tabulate.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/tools/tabulate/pair_bi_tabulate.py b/tools/tabulate/pair_bi_tabulate.py index f967bc797a..2b15371f83 100755 --- a/tools/tabulate/pair_bi_tabulate.py +++ b/tools/tabulate/pair_bi_tabulate.py @@ -48,7 +48,7 @@ class BI(PairTabulate): else: sys.stdout.write("WARNING: Unknown or lj units, using kb=1\n") 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 def read_rdf(self, rdffile): @@ -62,11 +62,9 @@ class BI(PairTabulate): return self.inversion(r, g) def inversion(self, r, g): - r = r e = -self.kbT * np.log(g) e = self.complete_exponential(r, e) - f = -np.gradient(e, r) - return r, e, f + return r, e, def complete_exponential(self, r, e): r_temp = r[e != np.inf]