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Commit 33a2cc3a authored by Peter Eastman's avatar Peter Eastman
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Fixed overflow in a second place

parent e3df7376
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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...@@ -6553,9 +6553,9 @@ double AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPairIxn( ...@@ -6553,9 +6553,9 @@ double AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPairIxn(
double dmp = particleI.dampingFactor*particleJ.dampingFactor; double dmp = particleI.dampingFactor*particleJ.dampingFactor;
double a = particleI.thole < particleJ.thole ? particleI.thole : particleJ.thole; double a = particleI.thole < particleJ.thole ? particleI.thole : particleJ.thole;
double u = std::abs(dmp) > 1.0E-5 ? r/dmp : 1E10; double u = r/dmp;
double au3 = a*u*u*u; double au3 = fabs(dmp) > 1.0e-5f ? a*u*u*u : 0.0;
double expau3 = au3 < 50.0 ? exp(-au3) : 0.0; double expau3 = fabs(dmp) > 1.0e-5f ? exp(-au3) : 0.0;
double a2u6 = au3*au3; double a2u6 = au3*au3;
double a3u9 = a2u6*au3; double a3u9 = a2u6*au3;
// Thole damping factors for energies // Thole damping factors for energies
......
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