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Unverified Commit 2e2eb7af authored by peastman's avatar peastman Committed by GitHub
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Fixed check for subsystem thermostats (#2924)

parent 83dcb4e2
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openmmapi/src/NoseHooverIntegrator.cpp
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...@@ -82,7 +82,7 @@ int NoseHooverIntegrator::addSubsystemThermostat(const std::vector<int>& thermos ...@@ -82,7 +82,7 @@ int NoseHooverIntegrator::addSubsystemThermostat(const std::vector<int>& thermos
int chainLength, int numMTS, int numYoshidaSuzuki) { int chainLength, int numMTS, int numYoshidaSuzuki) {
int chainID = noseHooverChains.size(); int chainID = noseHooverChains.size();
// check if one thermostat already applies to all atoms or pairs // check if one thermostat already applies to all atoms or pairs
if ( (chainID > 0) && (noseHooverChains[0].getThermostatedAtoms().size()*noseHooverChains[0].getThermostatedPairs().size() == 0) ) { if ( (chainID > 0) && (noseHooverChains[0].getThermostatedAtoms().size()+noseHooverChains[0].getThermostatedPairs().size() == 0) ) {
throw OpenMMException( throw OpenMMException(
"Cannot add thermostat, since one of the thermostats already in the integrator applies to all particles. " "Cannot add thermostat, since one of the thermostats already in the integrator applies to all particles. "
"To manually add thermostats, use the constructor that takes only the " "To manually add thermostats, use the constructor that takes only the "
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