C++ (Cpp) ContextImpl::calcForcesAndEnergy示例

示例#1

文件： ReferenceCustomDynamics.cpp 项目： PauloLira/openmm

double ReferenceCustomDynamics::computeKineticEnergy(OpenMM::ContextImpl& context, int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
        std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses,
        std::map<std::string, RealOpenMM>& globals, std::vector<std::vector<OpenMM::RealVec> >& perDof, bool& forcesAreValid) {
    globals.insert(context.getParameters().begin(), context.getParameters().end());
    if (kineticEnergyNeedsForce) {
        energy = context.calcForcesAndEnergy(true, true, -1);
        forcesAreValid = true;
    }
    computePerDof(numberOfAtoms, sumBuffer, atomCoordinates, velocities, forces, masses, globals, perDof, kineticEnergyExpression, "f");
    RealOpenMM sum = 0.0;
    for (int j = 0; j < numberOfAtoms; j++)
        if (masses[j] != 0.0)
            sum += sumBuffer[j][0]+sumBuffer[j][1]+sumBuffer[j][2];
    return sum;
}

示例#2

文件： ReferenceCustomDynamics.cpp 项目： pren/tinker-openmm

double ReferenceCustomDynamics::computeKineticEnergy(OpenMM::ContextImpl& context, int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
        std::vector<OpenMM::RealVec>& velocities, std::vector<OpenMM::RealVec>& forces, std::vector<RealOpenMM>& masses,
        std::map<std::string, RealOpenMM>& globals, std::vector<std::vector<OpenMM::RealVec> >& perDof, bool& forcesAreValid) {
    if (invalidatesForces.size() == 0)
        initialize(context, masses, globals);
    globals.insert(context.getParameters().begin(), context.getParameters().end());
    for (map<string, RealOpenMM>::const_iterator iter = globals.begin(); iter != globals.end(); ++iter)
        expressionSet.setVariable(expressionSet.getVariableIndex(iter->first), iter->second);
    if (kineticEnergyNeedsForce) {
        energy = context.calcForcesAndEnergy(true, true, -1);
        forcesAreValid = true;
    }
    computePerDof(numberOfAtoms, sumBuffer, atomCoordinates, velocities, forces, masses, perDof, kineticEnergyExpression);
    RealOpenMM sum = 0.0;
    for (int j = 0; j < numberOfAtoms; j++)
        if (masses[j] != 0.0)
            sum += sumBuffer[j][0]+sumBuffer[j][1]+sumBuffer[j][2];
    return sum;
}