From 12eeaee8a4c605a09a0b01c8040f45b7341242fc Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 16 Feb 2022 13:48:10 -0500 Subject: [PATCH] Correct bug in PairHybridScaled::single --- src/pair_hybrid_scaled.cpp | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp index 68a6199e19..24158f46a0 100644 --- a/src/pair_hybrid_scaled.cpp +++ b/src/pair_hybrid_scaled.cpp @@ -68,14 +68,14 @@ void PairHybridScaled::compute(int eflag, int vflag) const int nvars = scalevars.size(); if (nvars > 0) { double *vals = new double[nvars]; - for (i = 0; i < nvars; ++i) { - j = input->variable->find(scalevars[i].c_str()); - if (j < 0) - error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]); - vals[i] = input->variable->compute_equal(j); + for (int k = 0; k < nvars; ++k) { + int m = input->variable->find(scalevars[k].c_str()); + if (m < 0) + error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]); + vals[k] = input->variable->compute_equal(m); } - for (i = 0; i < nstyles; ++i) { - if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]]; + for (int k = 0; k < nstyles; ++k) { + if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]]; } delete[] vals; } @@ -386,14 +386,14 @@ double PairHybridScaled::single(int i, int j, int itype, int jtype, double rsq, const int nvars = scalevars.size(); if (nvars > 0) { double *vals = new double[nvars]; - for (i = 0; i < nvars; ++i) { - j = input->variable->find(scalevars[i].c_str()); - if (j < 0) - error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[i]); - vals[i] = input->variable->compute_equal(j); + for (int k = 0; k < nvars; ++k) { + int m = input->variable->find(scalevars[k].c_str()); + if (m < 0) + error->all(FLERR, "Variable '{}' not found when updating scale factors", scalevars[k]); + vals[k] = input->variable->compute_equal(m); } - for (i = 0; i < nstyles; ++i) { - if (scaleidx[i] >= 0) scaleval[i] = vals[scaleidx[i]]; + for (int k = 0; k < nstyles; ++k) { + if (scaleidx[k] >= 0) scaleval[k] = vals[scaleidx[k]]; } delete[] vals; } @@ -593,7 +593,7 @@ void PairHybridScaled::init_svector() void PairHybridScaled::copy_svector(int itype, int jtype) { int n = 0; - Pair *this_style; + Pair *this_style = nullptr; // fill svector array. // copy data from active styles and use 0.0 for inactive ones