Fixed bug in reference implementation of VariableLangevinIntegrator

38f8ffb5 · Peter Eastman · 7e114fb5 · 38f8ffb5
Commit 38f8ffb5 authored Oct 11, 2016 by Peter Eastman
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platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp ...rc/SimTKReference/ReferenceVariableStochasticDynamics.cpp +3 -3

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--- a/platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp
+++ b/platforms/reference/src/SimTKReference/ReferenceVariableStochasticDynamics.cpp
@@ -266,11 +266,11 @@ void ReferenceVariableStochasticDynamics::update(const OpenMM::System& system, v

   // copy xPrime -> atomCoordinates

+   RealOpenMM invStepSize = 1.0/getDeltaT();
   for (int ii = 0; ii < numberOfAtoms; ii++) {
       if (masses[ii] != 0.0) {
-           atomCoordinates[ii][0] = xPrime[ii][0];
-           atomCoordinates[ii][1] = xPrime[ii][1];
-           atomCoordinates[ii][2] = xPrime[ii][2];
+           velocities[ii] = (xPrime[ii]-atomCoordinates[ii])*invStepSize;
+           atomCoordinates[ii] = xPrime[ii];
       }
   }