#include <reference_density_kernels.hh>
Inherits ost::mol::mm::CalcDensityForceKernel.
Public Member Functions | |
ReferenceCalcDensityForceKernel (std::string name, const OpenMM::Platform &platform) | |
~ReferenceCalcDensityForceKernel () | |
void | initialize (const OpenMM::System &system, const DensityForce &force) |
double | execute (OpenMM::ContextImpl &context, bool includeForces, bool includeEnergy) |
void | copyParametersToContext (OpenMM::ContextImpl &context, const DensityForce &force) |
This kernel is invoked by DensityForce to calculate the forces acting on the system and the energy of the system.
Definition at line 46 of file reference_density_kernels.hh.
ReferenceCalcDensityForceKernel | ( | std::string | name, | |
const OpenMM::Platform & | platform | |||
) | [inline] |
Definition at line 48 of file reference_density_kernels.hh.
void copyParametersToContext | ( | OpenMM::ContextImpl & | context, | |
const DensityForce & | force | |||
) | [virtual] |
Copy changed parameters over to a context.
context | the context to copy parameters to | |
force | the DensityForce to copy the parameters from |
Implements CalcDensityForceKernel.
double execute | ( | OpenMM::ContextImpl & | context, | |
bool | includeForces, | |||
bool | includeEnergy | |||
) | [virtual] |
Execute the kernel to calculate the forces and/or energy.
context | the context in which to execute this kernel | |
includeForces | true if forces should be calculated | |
includeEnergy | true if the energy should be calculated |
Implements CalcDensityForceKernel.
void initialize | ( | const OpenMM::System & | system, | |
const DensityForce & | force | |||
) | [virtual] |
Initialize the kernel.
system | the System this kernel will be applied to | |
force | the DensityForce this kernel will be used for |
Implements CalcDensityForceKernel.