MELDOpenMMPlugin
Public Member Functions | Static Public Member Functions | List of all members
CalcMeldForceKernel Class Referenceabstract

#include <meldKernels.h>

+ Inheritance diagram for CalcMeldForceKernel:

Public Member Functions

 CalcMeldForceKernel (std::string name, const OpenMM::Platform &platform)
 
virtual void initialize (const OpenMM::System &system, const MeldForce &force)=0
 Initialize the kernel. More...
 
virtual double execute (OpenMM::ContextImpl &context, bool includeForces, bool includeEnergy)=0
 Execute the kernel to calculate the forces and/or energy. More...
 
virtual void copyParametersToContext (OpenMM::ContextImpl &context, const MeldForce &force)=0
 

Static Public Member Functions

static std::string Name ()
 

Constructor & Destructor Documentation

CalcMeldForceKernel ( std::string  name,
const OpenMM::Platform &  platform 
)
inline

Member Function Documentation

virtual void copyParametersToContext ( OpenMM::ContextImpl &  context,
const MeldForce &  force 
)
pure virtual
virtual double execute ( OpenMM::ContextImpl &  context,
bool  includeForces,
bool  includeEnergy 
)
pure virtual

Execute the kernel to calculate the forces and/or energy.

Parameters
contextthe context in which to execute this kernel
includeForcestrue if forces should be calculated
includeEnergytrue if the energy should be calculated
Returns
the potential energy due to the force
virtual void initialize ( const OpenMM::System &  system,
const MeldForce &  force 
)
pure virtual

Initialize the kernel.

Parameters
systemthe System this kernel will be applied to
forcethe MeldForce this kernel will be used for
static std::string Name ( )
inlinestatic
The documentation for this class was generated from the following file: