From 75c9064ba49009f044e8d09da77f6e745f456091 Mon Sep 17 00:00:00 2001 From: ysy Date: Thu, 18 Jan 2024 13:27:23 +0800 Subject: [PATCH] fix: H atom type error --- unidock/src/lib/potentials.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unidock/src/lib/potentials.h b/unidock/src/lib/potentials.h index 4407cbd..33e3a6e 100644 --- a/unidock/src/lib/potentials.h +++ b/unidock/src/lib/potentials.h @@ -214,7 +214,7 @@ class vina_non_dir_h_bond : public Potential { if (r >= cutoff) return 0.0; if ((a.xs >= XS_TYPE_SIZE) || (b.xs >= XS_TYPE_SIZE)) return 0.0; if (xs_h_bond_possible(a.xs, b.xs)) { - if(a.xs >= 32 && a.xs <= 35) || (b.xs >= 32 && b.xs <= 35) { + if((a.xs >= 32 && a.xs <= 35) || (b.xs >= 32 && b.xs <= 35)) { return 10.0 * slope_step(bad, good, r - optimal_distance(a.xs, b.xs)); } else return slope_step(bad, good, r - optimal_distance(a.xs, b.xs));