ReferenceCalcDensityForceKernel Class Reference

#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)

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Detailed Description

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.

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Constructor & Destructor Documentation

ReferenceCalcDensityForceKernel	(	std::string	name,
		const OpenMM::Platform &	platform
	)			[inline]

Definition at line 48 of file reference_density_kernels.hh.

~ReferenceCalcDensityForceKernel

(

)

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Member Function Documentation

void copyParametersToContext	(	OpenMM::ContextImpl &	context,
		const DensityForce &	force
	)			[virtual]

Copy changed parameters over to a context.

Parameters:

	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.

Parameters:

	context	the context in which to execute this kernel
	includeForces	true if forces should be calculated
	includeEnergy	true if the energy should be calculated

Returns:

the potential energy due to the force

Implements CalcDensityForceKernel.

void initialize	(	const OpenMM::System &	system,
		const DensityForce &	force
	)			[virtual]

Initialize the kernel.

Parameters:

	system	the System this kernel will be applied to
	force	the DensityForce this kernel will be used for

Implements CalcDensityForceKernel.

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The documentation for this class was generated from the following file:

• stage/include/ost/mol/mm/reference_density_kernels.hh