OpenMD 3.2
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
OpenMD::FluctuatingChargeConstraints Class Reference

Public Member Functions

 FluctuatingChargeConstraints (SimInfo *info)
void setConstrainRegions (bool cr)
void applyConstraints ()
void applyConstraintsOnChargeVelocities ()
int getNumberOfFlucQConstraints ()
int getNumberOfFlucQAtoms ()

Protected Member Functions

void initialize ()

Protected Attributes

SimInfo * info_ {nullptr}
bool initialized_
bool hasFlucQ_
bool constrainRegions_
std::vector< int > regionKeys_
std::vector< RealType > regionForce_
std::vector< RealType > regionCMom_
std::vector< int > regionCharges_
std::vector< RealType > regionChargeMass_

Detailed Description

Definition at line 55 of file FluctuatingChargeConstraints.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeConstraints()

OpenMD::FluctuatingChargeConstraints::FluctuatingChargeConstraints ( SimInfo * info)

Definition at line 58 of file FluctuatingChargeConstraints.cpp.

Member Function Documentation

◆ applyConstraints()

void OpenMD::FluctuatingChargeConstraints::applyConstraints ( )

Definition at line 131 of file FluctuatingChargeConstraints.cpp.

◆ applyConstraintsOnChargeVelocities()

void OpenMD::FluctuatingChargeConstraints::applyConstraintsOnChargeVelocities ( )

Definition at line 239 of file FluctuatingChargeConstraints.cpp.

◆ getNumberOfFlucQAtoms()

int OpenMD::FluctuatingChargeConstraints::getNumberOfFlucQAtoms ( )

Definition at line 368 of file FluctuatingChargeConstraints.cpp.

◆ getNumberOfFlucQConstraints()

int OpenMD::FluctuatingChargeConstraints::getNumberOfFlucQConstraints ( )

Definition at line 349 of file FluctuatingChargeConstraints.cpp.

◆ initialize()

void OpenMD::FluctuatingChargeConstraints::initialize ( )
protected

Definition at line 62 of file FluctuatingChargeConstraints.cpp.

◆ setConstrainRegions()

void OpenMD::FluctuatingChargeConstraints::setConstrainRegions ( bool cr)

Definition at line 69 of file FluctuatingChargeConstraints.cpp.

Member Data Documentation

◆ constrainRegions_

bool OpenMD::FluctuatingChargeConstraints::constrainRegions_
protected

Definition at line 69 of file FluctuatingChargeConstraints.hpp.

◆ hasFlucQ_

bool OpenMD::FluctuatingChargeConstraints::hasFlucQ_
protected

Definition at line 68 of file FluctuatingChargeConstraints.hpp.

◆ info_

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

Definition at line 66 of file FluctuatingChargeConstraints.hpp.

◆ initialized_

bool OpenMD::FluctuatingChargeConstraints::initialized_
protected

Definition at line 67 of file FluctuatingChargeConstraints.hpp.

◆ regionChargeMass_

std::vector<RealType> OpenMD::FluctuatingChargeConstraints::regionChargeMass_
protected

Definition at line 74 of file FluctuatingChargeConstraints.hpp.

◆ regionCharges_

std::vector<int> OpenMD::FluctuatingChargeConstraints::regionCharges_
protected

Definition at line 73 of file FluctuatingChargeConstraints.hpp.

◆ regionCMom_

std::vector<RealType> OpenMD::FluctuatingChargeConstraints::regionCMom_
protected

Definition at line 72 of file FluctuatingChargeConstraints.hpp.

◆ regionForce_

std::vector<RealType> OpenMD::FluctuatingChargeConstraints::regionForce_
protected

Definition at line 71 of file FluctuatingChargeConstraints.hpp.

◆ regionKeys_

std::vector<int> OpenMD::FluctuatingChargeConstraints::regionKeys_
protected

Definition at line 70 of file FluctuatingChargeConstraints.hpp.

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