Fixed overflow in a second place

33a2cc3a · Peter Eastman · e3df7376 · 33a2cc3a
Commit 33a2cc3a authored Aug 16, 2018 by Peter Eastman
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp ...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp +3 -3

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--- a/plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
+++ b/plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
@@ -6553,9 +6553,9 @@ double AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPairIxn(

    double dmp = particleI.dampingFactor*particleJ.dampingFactor;
    double a = particleI.thole < particleJ.thole ? particleI.thole : particleJ.thole;
-    double u = std::abs(dmp) > 1.0E-5 ? r/dmp : 1E10;
-    double au3 = a*u*u*u;
-    double expau3 = au3 < 50.0 ? exp(-au3) : 0.0;
+    double u = r/dmp;
+    double au3 = fabs(dmp) > 1.0e-5f ? a*u*u*u : 0.0;
+    double expau3 = fabs(dmp) > 1.0e-5f ? exp(-au3) : 0.0;
    double a2u6 = au3*au3;
    double a3u9 = a2u6*au3;
    // Thole damping factors for energies