From 16f9a310681801db3917ed6c7de1a52074d1c716 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 25 Nov 2014 08:04:49 +0100
Subject: [PATCH] the position list in set position should be const
---
modules/mol/mm/src/simulation.cc | 26 ++++++++++++++++++--------
modules/mol/mm/src/simulation.hh | 2 +-
2 files changed, 19 insertions(+), 9 deletions(-)
diff --git a/modules/mol/mm/src/simulation.cc b/modules/mol/mm/src/simulation.cc
index 64aba2ddb..fe15d7329 100644
--- a/modules/mol/mm/src/simulation.cc
+++ b/modules/mol/mm/src/simulation.cc
@@ -180,19 +180,29 @@ geom::Vec3List Simulation::GetForces(){
return return_vec;
}
-void Simulation::SetPositions(geom::Vec3List& positions, bool in_angstrom){
+void Simulation::SetPositions(const geom::Vec3List& positions, bool in_angstrom){
if(top_->GetNumAtoms() != positions.size()){
throw ost::Error("Number of positions does not correspond to number of atoms in topology!");
}
- if(in_angstrom) positions /= 10;
std::vector<OpenMM::Vec3> openmm_positions;
OpenMM::Vec3 open_mm_vec;
- for(geom::Vec3List::iterator i = positions.begin();
- i != positions.end(); ++i){
- open_mm_vec[0] = (*i)[0];
- open_mm_vec[1] = (*i)[1];
- open_mm_vec[2] = (*i)[2];
- openmm_positions.push_back(open_mm_vec);
+ if(in_angstrom){
+ for(geom::Vec3List::const_iterator i = positions.begin();
+ i != positions.end(); ++i){
+ open_mm_vec[0] = (*i)[0]*0.1;
+ open_mm_vec[1] = (*i)[1]*0.1;
+ open_mm_vec[2] = (*i)[2]*0.1;
+ openmm_positions.push_back(open_mm_vec);
+ }
+ }
+ else{
+ for(geom::Vec3List::const_iterator i = positions.begin();
+ i != positions.end(); ++i){
+ open_mm_vec[0] = (*i)[0];
+ open_mm_vec[1] = (*i)[1];
+ open_mm_vec[2] = (*i)[2];
+ openmm_positions.push_back(open_mm_vec);
+ }
}
context_->setPositions(openmm_positions);
}
diff --git a/modules/mol/mm/src/simulation.hh b/modules/mol/mm/src/simulation.hh
index c17c6e901..3b9182868 100644
--- a/modules/mol/mm/src/simulation.hh
+++ b/modules/mol/mm/src/simulation.hh
@@ -59,7 +59,7 @@ public:
geom::Vec3List GetForces();
- void SetPositions(geom::Vec3List& positions, bool in_angstrom = true);
+ void SetPositions(const geom::Vec3List& positions, bool in_angstrom = true);
void SetVelocities(geom::Vec3List& velocities);
--
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