OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::FluctuatingChargeForces Class Reference

#include <FluctuatingChargeForces.hpp>

Public Member Functions

 FluctuatingChargeForces (SimInfo *info)
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void getSelfInteraction (int atid, RealType charge, RealType &potential, RealType &force)
 
void addType (AtomType *atomType)
 

Protected Member Functions

void initialize ()
 

Protected Attributes

SimInfoinfo_
 
ForceFieldforceField_
 
set< AtomType * > simTypes_
 
FluctuatingChargeAtomData data
 
set< int > FQtypes
 
vector< int > FQtids
 
vector< FluctuatingChargeAtomDataFQMap
 
bool initialized_
 

Detailed Description

Definition at line 62 of file FluctuatingChargeForces.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeForces()

OpenMD::FluctuatingChargeForces::FluctuatingChargeForces ( SimInfo info)

Definition at line 53 of file FluctuatingChargeForces.cpp.

Member Function Documentation

◆ addType()

◆ getSelfInteraction()

◆ initialize()

void OpenMD::FluctuatingChargeForces::initialize ( )
protected

◆ setForceField()

void OpenMD::FluctuatingChargeForces::setForceField ( ForceField ff)
inline

Definition at line 65 of file FluctuatingChargeForces.hpp.

Referenced by OpenMD::Electrostatic::setForceField().

◆ setSimulatedAtomTypes()

void OpenMD::FluctuatingChargeForces::setSimulatedAtomTypes ( set< AtomType *> &  simtypes)
inline

Member Data Documentation

◆ data

FluctuatingChargeAtomData OpenMD::FluctuatingChargeForces::data
protected

Definition at line 76 of file FluctuatingChargeForces.hpp.

Referenced by addType(), and getSelfInteraction().

◆ forceField_

ForceField* OpenMD::FluctuatingChargeForces::forceField_
protected

Definition at line 73 of file FluctuatingChargeForces.hpp.

Referenced by initialize().

◆ FQMap

vector<FluctuatingChargeAtomData> OpenMD::FluctuatingChargeForces::FQMap
protected

data about fluctuating types

Definition at line 80 of file FluctuatingChargeForces.hpp.

Referenced by addType(), and getSelfInteraction().

◆ FQtids

vector<int> OpenMD::FluctuatingChargeForces::FQtids
protected

The mapping from AtomType ident -> fluctuating ident

Definition at line 79 of file FluctuatingChargeForces.hpp.

Referenced by addType(), getSelfInteraction(), and initialize().

◆ FQtypes

set<int> OpenMD::FluctuatingChargeForces::FQtypes
protected

The set of AtomType idents that are fluctuating types

Definition at line 78 of file FluctuatingChargeForces.hpp.

Referenced by addType(), and initialize().

◆ info_

SimInfo* OpenMD::FluctuatingChargeForces::info_
protected

Definition at line 72 of file FluctuatingChargeForces.hpp.

◆ initialized_

bool OpenMD::FluctuatingChargeForces::initialized_
protected

Definition at line 82 of file FluctuatingChargeForces.hpp.

Referenced by getSelfInteraction(), and initialize().

◆ simTypes_

set<AtomType*> OpenMD::FluctuatingChargeForces::simTypes_
protected

Definition at line 74 of file FluctuatingChargeForces.hpp.

Referenced by initialize().


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