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AndersenThermostatImpl Class Reference

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

#include <AndersenThermostatImpl.h>

+ Inheritance diagram for AndersenThermostatImpl:

Public Member Functions

 AndersenThermostatImpl (AndersenThermostat &owner)
 
void initialize (ContextImpl &context)
 This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.
 
AndersenThermostatgetOwner ()
 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.
 
- 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.
 

Static Public Member Functions

static std::vector
< std::vector< int > > 
calcParticleGroups (const System &system)
 This is a utility routine that computes the groups of particles the thermostat should be applied to.
 

Detailed Description

This is the internal implementation of AndersenThermostat.

Constructor & Destructor Documentation

Member Function Documentation

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

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.

static std::vector<std::vector<int> > calcParticleGroups ( const System system)
static

This is a utility routine that computes the groups of particles the thermostat should be applied to.

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

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.

AndersenThermostat& getOwner ( )
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)
virtual

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.


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