1 #ifndef OPENMM_DENSITYFORCEIMPL_H_
2 #define OPENMM_DENSITYFORCEIMPL_H_
36 #include <openmm/internal/ForceImpl.h>
37 #include <openmm/Kernel.h>
42 namespace ost{
namespace mol{
namespace mm{
59 double calcForcesAndEnergy(OpenMM::ContextImpl& context,
bool includeForces,
bool includeEnergy,
int groups);
61 return std::map<std::string, double>();
68 OpenMM::Kernel kernel;
const DensityForce & getOwner() const
void initialize(OpenMM::ContextImpl &context)
std::vector< std::string > getKernelNames()
std::map< std::string, double > getDefaultParameters()
double calcForcesAndEnergy(OpenMM::ContextImpl &context, bool includeForces, bool includeEnergy, int groups)
void updateParametersInContext(OpenMM::ContextImpl &context)
DensityForceImpl(const DensityForce &owner)
void updateContextState(OpenMM::ContextImpl &context)