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Unverified Commit 81bad1bc authored by peastman's avatar peastman Committed by GitHub
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Merge pull request #2255 from peastman/minimize 

Improved behavior of energy minimizer
parents a770038f a515a27a
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openmmapi/src/LocalEnergyMinimizer.cpp
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...@@ -152,7 +152,7 @@ void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxI ...@@ -152,7 +152,7 @@ void LocalEnergyMinimizer::minimize(Context& context, double tolerance, int maxI
int numParticles = system.getNumParticles(); int numParticles = system.getNumParticles();
double constraintTol = context.getIntegrator().getConstraintTolerance(); double constraintTol = context.getIntegrator().getConstraintTolerance();
double workingConstraintTol = std::max(1e-4, constraintTol); double workingConstraintTol = std::max(1e-4, constraintTol);
double k = tolerance/workingConstraintTol; double k = 100/workingConstraintTol;
lbfgsfloatval_t *x = lbfgs_malloc(numParticles*3); lbfgsfloatval_t *x = lbfgs_malloc(numParticles*3);
if (x == NULL) if (x == NULL)
throw OpenMMException("LocalEnergyMinimizer: Failed to allocate memory"); throw OpenMMException("LocalEnergyMinimizer: Failed to allocate memory");
......
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