OpenMM
 All Classes Namespaces Functions Variables Enumerations Enumerator Friends
PeriodicTorsionForceImpl Class Reference

This is the internal implementation of PeriodicTorsionForce. More...

#include <PeriodicTorsionForceImpl.h>

+ Inheritance diagram for PeriodicTorsionForceImpl:

Public Member Functions

 PeriodicTorsionForceImpl (const PeriodicTorsionForce &owner)
 
 ~PeriodicTorsionForceImpl ()
 
void initialize (ContextImpl &context)
 This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.
 
const PeriodicTorsionForcegetOwner () const
 Get the Force object from which this ForceImpl was created.
 
void updateContextState (ContextImpl &context)
 This method is called at the beginning of each time step.
 
double calcForcesAndEnergy (ContextImpl &context, bool includeForces, bool includeEnergy, int groups)
 Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.
 
std::map< std::string, double > getDefaultParameters ()
 Get a map containing the default values for all adjustable parameters defined by this ForceImpl.
 
std::vector< std::string > getKernelNames ()
 Get the names of all Kernels used by this Force.
 
void updateParametersInContext (ContextImpl &context)
 
- Public Member Functions inherited from ForceImpl
virtual ~ForceImpl ()
 
virtual std::vector< std::pair
< int, int > > 
getBondedParticles () const
 Get pairs of particles connected by bonds by this force.
 

Detailed Description

This is the internal implementation of PeriodicTorsionForce.

Constructor & Destructor Documentation

Member Function Documentation

double calcForcesAndEnergy ( ContextImpl context,
bool  includeForces,
bool  includeEnergy,
int  groups 
)
virtual

Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution to the potential energy of the system.

Parameters
contextthe context in which the system is being simulated
includeForcestrue if forces should be calculated
includeEnergytrue if the energy should be calculated
groupsa set of bit flags for which force groups to include. Group i should be included if (groups&(1<<i)) != 0.
Returns
this force's contribution to the potential energy of the system, or 0 if this force does not contribute to potential energy (or if includeEnergy is false)

Implements ForceImpl.

std::map<std::string, double> getDefaultParameters ( )
inlinevirtual

Get a map containing the default values for all adjustable parameters defined by this ForceImpl.

These parameters and their default values will automatically be added to the Context.

Implements ForceImpl.

std::vector<std::string> getKernelNames ( )
virtual

Get the names of all Kernels used by this Force.

Implements ForceImpl.

const PeriodicTorsionForce& getOwner ( ) const
inlinevirtual

Get the Force object from which this ForceImpl was created.

Implements ForceImpl.

void initialize ( ContextImpl context)
virtual

This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.

This allows it to do any necessary initialization.

Implements ForceImpl.

void updateContextState ( ContextImpl context)
inlinevirtual

This method is called at the beginning of each time step.

It give the ForceImpl a chance to modify the state variables (positions, velocities, and parameters) stored in the Context in arbitrary ways before integration is performed.

Parameters
contextthe context in which the system is being simulated

Implements ForceImpl.

void updateParametersInContext ( ContextImpl context)

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