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Commit b03eebf1 authored by peastman's avatar peastman
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Merge pull request #756 from peastman/variable 

Fixed uninitialized memory in variable step size integrators
parents bf8de1fd a7ab2753
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openmmapi/src/VariableLangevinIntegrator.cpp
View file @ b03eebf1
...@@ -49,6 +49,7 @@ VariableLangevinIntegrator::VariableLangevinIntegrator(double temperature, doubl ...@@ -49,6 +49,7 @@ VariableLangevinIntegrator::VariableLangevinIntegrator(double temperature, doubl
setErrorTolerance(errorTol); setErrorTolerance(errorTol);
setConstraintTolerance(1e-5); setConstraintTolerance(1e-5);
setRandomNumberSeed(osrngseed()); setRandomNumberSeed(osrngseed());
setStepSize(0.0);
} }
void VariableLangevinIntegrator::initialize(ContextImpl& contextRef) { void VariableLangevinIntegrator::initialize(ContextImpl& contextRef) {
......
openmmapi/src/VariableVerletIntegrator.cpp
View file @ b03eebf1
...@@ -43,6 +43,7 @@ using std::vector; ...@@ -43,6 +43,7 @@ using std::vector;
VariableVerletIntegrator::VariableVerletIntegrator(double errorTol) : errorTol(errorTol) { VariableVerletIntegrator::VariableVerletIntegrator(double errorTol) : errorTol(errorTol) {
setConstraintTolerance(1e-5); setConstraintTolerance(1e-5);
setStepSize(0.0);
} }
void VariableVerletIntegrator::initialize(ContextImpl& contextRef) { void VariableVerletIntegrator::initialize(ContextImpl& contextRef) {
......
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