OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
OpenMD::FluctuatingChargeForces Class Reference

Public Member Functions

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

Protected Member Functions

void initialize ()
 

Protected Attributes

SimInfo * info_ {nullptr}
 
ForceField * forceField_
 
AtomTypeSet simTypes_
 
FluctuatingChargeAtomData data
 
set< int > FQtypes
 The set of AtomType idents that are fluctuating types.
 
vector< int > FQtids
 The mapping from AtomType ident -> fluctuating ident.
 
vector< FluctuatingChargeAtomData > FQMap
 data about fluctuating types
 
bool initialized_
 

Detailed Description

Definition at line 63 of file FluctuatingChargeForces.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeForces()

OpenMD::FluctuatingChargeForces::FluctuatingChargeForces ( SimInfo * info)

Definition at line 56 of file FluctuatingChargeForces.cpp.

Member Function Documentation

◆ addType()

void OpenMD::FluctuatingChargeForces::addType ( AtomType * atomType)

Definition at line 85 of file FluctuatingChargeForces.cpp.

◆ getSelfInteraction()

void OpenMD::FluctuatingChargeForces::getSelfInteraction ( int atid,
RealType charge,
RealType & potential,
RealType & force )

Definition at line 71 of file FluctuatingChargeForces.cpp.

◆ initialize()

void OpenMD::FluctuatingChargeForces::initialize ( )
protected

Definition at line 59 of file FluctuatingChargeForces.cpp.

◆ setForceField()

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

Definition at line 66 of file FluctuatingChargeForces.hpp.

◆ setSimulatedAtomTypes()

void OpenMD::FluctuatingChargeForces::setSimulatedAtomTypes ( AtomTypeSet & simtypes)
inline

Definition at line 67 of file FluctuatingChargeForces.hpp.

Member Data Documentation

◆ data

FluctuatingChargeAtomData OpenMD::FluctuatingChargeForces::data
protected

Definition at line 78 of file FluctuatingChargeForces.hpp.

◆ forceField_

ForceField* OpenMD::FluctuatingChargeForces::forceField_
protected

Definition at line 75 of file FluctuatingChargeForces.hpp.

◆ FQMap

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

data about fluctuating types

Definition at line 85 of file FluctuatingChargeForces.hpp.

◆ FQtids

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

The mapping from AtomType ident -> fluctuating ident.

Definition at line 83 of file FluctuatingChargeForces.hpp.

◆ FQtypes

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

The set of AtomType idents that are fluctuating types.

Definition at line 81 of file FluctuatingChargeForces.hpp.

◆ info_

SimInfo* OpenMD::FluctuatingChargeForces::info_ {nullptr}
protected

Definition at line 74 of file FluctuatingChargeForces.hpp.

◆ initialized_

bool OpenMD::FluctuatingChargeForces::initialized_
protected

Definition at line 87 of file FluctuatingChargeForces.hpp.

◆ simTypes_

AtomTypeSet OpenMD::FluctuatingChargeForces::simTypes_
protected

Definition at line 76 of file FluctuatingChargeForces.hpp.

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