From 0fdb12715f7d25f0cf2365e68558cd974cdf3eaa Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 31 Mar 2015 08:09:40 +0200
Subject: [PATCH] return whether tolerance has been reached or not
---
modules/mol/mm/src/steep.cc | 13 ++++++++++---
modules/mol/mm/src/steep.hh | 2 +-
2 files changed, 11 insertions(+), 4 deletions(-)
diff --git a/modules/mol/mm/src/steep.cc b/modules/mol/mm/src/steep.cc
index b33d5fb09..05c4d96d3 100644
--- a/modules/mol/mm/src/steep.cc
+++ b/modules/mol/mm/src/steep.cc
@@ -3,14 +3,17 @@
namespace ost{ namespace mol{ namespace mm{
-void Steep::Minimize(OpenMM::Context& context, double tolerance, uint max_iterations) {
+bool Steep::Minimize(OpenMM::Context& context, double tolerance, uint max_iterations) {
const OpenMM::System& system = context.getSystem();
if(system.getNumConstraints() > 0){
throw ost::Error("Cannot handle constraints in steepest descent, use lbgfs instead!");
}
- if( tolerance < 0.0 ){
+ if( tolerance <= 0.0 ){
throw ost::Error("tolerance value must be greater 0.0!"); //also important to avoid zero division error when calculating normalization factor for forces
}
+
+ bool converged = false;
+
OpenMM::State state = context.getState(OpenMM::State::Energy | OpenMM::State::Forces | OpenMM::State::Positions);
std::vector<OpenMM::Vec3> positions = state.getPositions();
std::vector<OpenMM::Vec3> new_positions = positions;
@@ -35,7 +38,10 @@ void Steep::Minimize(OpenMM::Context& context, double tolerance, uint max_iterat
max_length = std::max(max_length,forces[*j].dot(forces[*j]));
}
max_length = sqrt(max_length);
- if(max_length <= tolerance) break;
+ if(max_length <= tolerance){
+ converged = true;
+ break;
+ }
factor = 1.0/max_length;
for(std::vector<uint>::iterator j = non_zero_mass_particles.begin();
j != non_zero_mass_particles.end(); ++j){
@@ -62,5 +68,6 @@ void Steep::Minimize(OpenMM::Context& context, double tolerance, uint max_iterat
}
}
context.setPositions(positions);
+ return converged;
}
}}}//ns
diff --git a/modules/mol/mm/src/steep.hh b/modules/mol/mm/src/steep.hh
index 567f46583..c4fac4494 100644
--- a/modules/mol/mm/src/steep.hh
+++ b/modules/mol/mm/src/steep.hh
@@ -22,7 +22,7 @@ namespace ost { namespace mol { namespace mm{
class Steep {
public:
- static void Minimize(OpenMM::Context& context, double tolerance = 100, uint maxIterations = 1000);
+ static bool Minimize(OpenMM::Context& context, double tolerance = 100, uint maxIterations = 1000);
};
}}}
--
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