From eca30b68da79a3840f290aa1d2ec6eecd1f3e78c Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 2 Mar 2015 22:36:59 +0100
Subject: [PATCH] do not expect atom to be at the right position if its already
there
---
modules/mol/mm/src/gromacs_block_modifiers.cc | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/modules/mol/mm/src/gromacs_block_modifiers.cc b/modules/mol/mm/src/gromacs_block_modifiers.cc
index 55ce401c4..083b0b842 100644
--- a/modules/mol/mm/src/gromacs_block_modifiers.cc
+++ b/modules/mol/mm/src/gromacs_block_modifiers.cc
@@ -260,9 +260,8 @@ void GromacsHydrogenConstructor::ApplyOnResidue(ost::mol::ResidueHandle& res, os
for(int b=0;b<number;++b){
//only add hydrogen if not already present!
atom = res.FindAtom(hydrogen_names[b]);
- if(!atom.IsValid()){
- atom = ed.InsertAtom(res,hydrogen_names[b],hydrogen_positions[b],"H");
- }
+ if(!atom.IsValid()) atom = ed.InsertAtom(res,hydrogen_names[b],hydrogen_positions[b],"H");
+ else ed.SetAtomPos(atom,hydrogen_positions[b]);
}
}
}
@@ -416,6 +415,7 @@ void GromacsBlockModifier::ApplyOnResidue(ost::mol::ResidueHandle& res, ost::mol
for(int j=0; j<number; ++j){
ost::mol::AtomHandle at = res.FindAtom(names[j]);
if(!at.IsValid()) at = ed.InsertAtom(res,names[j],positions[j],ele);
+ else ed.SetAtomPos(at,positions[j]);
ed.Connect(at, anchor_atoms[0]);
}
}
--
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