Bug fix to switching function when not computing energy

5cb31cfa · peastman · e4653fb7 · 5cb31cfa
Commit 5cb31cfa authored Mar 13, 2018 by peastman
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platforms/cpu/src/CpuCustomNonbondedForce.cpp platforms/cpu/src/CpuCustomNonbondedForce.cpp +3 -1

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--- a/platforms/cpu/src/CpuCustomNonbondedForce.cpp
+++ b/platforms/cpu/src/CpuCustomNonbondedForce.cpp
@@ -252,7 +252,9 @@ void CpuCustomNonbondedForce::calculateOneIxn(int ii, int jj, ThreadData& data,
    // accumulate forces

    double dEdR = (includeForce ? data.forceExpression.evaluate()/r : 0.0);
-    double energy = (includeEnergy ? data.energyExpression.evaluate() : 0.0);
+    double energy = 0.0;
+    if (includeEnergy || (useSwitch && r > switchingDistance))
+        energy = data.energyExpression.evaluate();
    double switchValue = 1.0;
    if (useSwitch) {
        if (r > switchingDistance) {