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::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 52 of file FluctuatingChargeConstraints.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeConstraints()

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

Definition at line 55 of file FluctuatingChargeConstraints.cpp.

Member Function Documentation

◆ applyConstraints()

void OpenMD::FluctuatingChargeConstraints::applyConstraints ( )

Definition at line 128 of file FluctuatingChargeConstraints.cpp.

◆ applyConstraintsOnChargeVelocities()

void OpenMD::FluctuatingChargeConstraints::applyConstraintsOnChargeVelocities ( )

Definition at line 236 of file FluctuatingChargeConstraints.cpp.

◆ getNumberOfFlucQAtoms()

int OpenMD::FluctuatingChargeConstraints::getNumberOfFlucQAtoms ( )

Definition at line 365 of file FluctuatingChargeConstraints.cpp.

◆ getNumberOfFlucQConstraints()

int OpenMD::FluctuatingChargeConstraints::getNumberOfFlucQConstraints ( )

Definition at line 346 of file FluctuatingChargeConstraints.cpp.

◆ initialize()

void OpenMD::FluctuatingChargeConstraints::initialize ( )
protected

Definition at line 59 of file FluctuatingChargeConstraints.cpp.

◆ setConstrainRegions()

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

Definition at line 66 of file FluctuatingChargeConstraints.cpp.

Member Data Documentation

◆ constrainRegions_

bool OpenMD::FluctuatingChargeConstraints::constrainRegions_
protected

Definition at line 66 of file FluctuatingChargeConstraints.hpp.

◆ hasFlucQ_

bool OpenMD::FluctuatingChargeConstraints::hasFlucQ_
protected

Definition at line 65 of file FluctuatingChargeConstraints.hpp.

◆ info_

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

Definition at line 63 of file FluctuatingChargeConstraints.hpp.

◆ initialized_

bool OpenMD::FluctuatingChargeConstraints::initialized_
protected

Definition at line 64 of file FluctuatingChargeConstraints.hpp.

◆ regionChargeMass_

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

Definition at line 71 of file FluctuatingChargeConstraints.hpp.

◆ regionCharges_

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

Definition at line 70 of file FluctuatingChargeConstraints.hpp.

◆ regionCMom_

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

Definition at line 69 of file FluctuatingChargeConstraints.hpp.

◆ regionForce_

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

Definition at line 68 of file FluctuatingChargeConstraints.hpp.

◆ regionKeys_

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

Definition at line 67 of file FluctuatingChargeConstraints.hpp.

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