From c4a183b78b4a8b8a9a12233d0280a3d5680653ee Mon Sep 17 00:00:00 2001 From: Shaochen Shi Date: Thu, 15 Feb 2024 17:43:20 +0800 Subject: [PATCH] Remove duplicated calculation of coordinates. --- src/lib/monte_carlo.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/lib/monte_carlo.cpp b/src/lib/monte_carlo.cpp index 090e4e43..6b2b0fa2 100755 --- a/src/lib/monte_carlo.cpp +++ b/src/lib/monte_carlo.cpp @@ -60,12 +60,9 @@ void monte_carlo::operator()(model& m, output_container& out, const precalculate if(step == 0 || metropolis_accept(tmp.e, candidate.e, temperature, generator)) { tmp = candidate; - m.set(tmp.c); // FIXME? useless? - // FIXME only for very promising ones if(tmp.e < best_e || out.size() < num_saved_mins) { quasi_newton_par(m, p, ig, tmp, g, authentic_v, evalcount); - m.set(tmp.c); // FIXME? useless? tmp.coords = m.get_heavy_atom_movable_coords(); add_to_output_container(out, tmp, min_rmsd, num_saved_mins); // 20 - max size if(tmp.e < best_e)