From ab123b30c005c8321ec43d48ea81d5ffd1318b67 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Sun, 17 Mar 2019 20:42:02 +0100
Subject: [PATCH] Don't construct terminal hydrogens in case of HEAVY_ATOM_MODE
---
sidechain/src/rotamer_constructor.cc | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/sidechain/src/rotamer_constructor.cc b/sidechain/src/rotamer_constructor.cc
index 354e2c4b..48c5189a 100644
--- a/sidechain/src/rotamer_constructor.cc
+++ b/sidechain/src/rotamer_constructor.cc
@@ -914,7 +914,7 @@ FrameResiduePtr RotamerConstructor::ConstructBackboneFrameResidue() {
// set hydrogens (also enter if its an n_ter because proline would have no
// hydrogen)
- if(info.has_hydrogens || n_ter_){
+ if((info.has_hydrogens || n_ter_) && mode_ != HEAVY_ATOM_MODE) {
if(mode_ == FULL_ATOMIC_MODE) {
promod3::loop::ConstructHydrogens(*pos_buffer_, id_, *hydrogen_buffer_,
mode_ == POLAR_HYDROGEN_MODE,
--
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