Commit 9a0fcf72 authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #1592 from peastman/nan

Fixed a potential nan
parents 786bc04f a3f22ab9
/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
/* Portions copyright (c) 2006-2016 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
......@@ -89,6 +88,10 @@ void CpuGBSAOBCForce::setParticleParameters(const std::vector<std::pair<float, f
particleParams = params;
bornRadii.resize(params.size()+3);
obcChain.resize(params.size()+3);
for (int i = bornRadii.size()-3; i < bornRadii.size(); i++) {
bornRadii[i] = 0;
obcChain[i] = 0;
}
}
void CpuGBSAOBCForce::computeForce(const AlignedArray<float>& posq, vector<AlignedArray<float> >& threadForce, double* totalEnergy, ThreadPool& threads) {
......
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