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

#include <Shake.hpp>

Public Types

enum  ConsStatus { consFail = -1, consSuccess = 0, consAlready = 1 }
 

Public Member Functions

 Shake (SimInfo *info)
 
void constraintR ()
 
void constraintF ()
 
int getMaxConsIteration ()
 
void setMaxConsIteration (int iteration)
 
RealType getConsTolerance ()
 
void setConsTolerance (RealType tolerance)
 

Private Types

typedef int(Shake::* ConstraintPairFuncPtr) (ConstraintPair *)
 

Private Member Functions

void doConstraint (ConstraintPairFuncPtr func)
 
int constraintPairR (ConstraintPair *consPair)
 
int constraintPairF (ConstraintPair *consPair)
 

Private Attributes

SimInfoinfo_
 
int maxConsIteration_
 
RealType consTolerance_
 
SnapshotcurrentSnapshot_
 
bool doShake_
 
std::string constraintOutputFile_
 
ConstraintWriterconstraintWriter_
 
RealType constraintTime_
 
RealType currConstraintTime_
 

Detailed Description

Definition at line 52 of file Shake.hpp.

Member Typedef Documentation

◆ ConstraintPairFuncPtr

typedef int(Shake::* OpenMD::Shake::ConstraintPairFuncPtr) (ConstraintPair *)
private

Definition at line 70 of file Shake.hpp.

Member Enumeration Documentation

◆ ConsStatus

Enumerator
consFail 
consSuccess 
consAlready 

Definition at line 54 of file Shake.hpp.

Constructor & Destructor Documentation

◆ Shake()

Member Function Documentation

◆ constraintF()

◆ constraintPairF()

◆ constraintPairR()

◆ constraintR()

◆ doConstraint()

◆ getConsTolerance()

RealType OpenMD::Shake::getConsTolerance ( )
inline

Definition at line 67 of file Shake.hpp.

References consTolerance_.

◆ getMaxConsIteration()

int OpenMD::Shake::getMaxConsIteration ( )
inline

Definition at line 64 of file Shake.hpp.

References maxConsIteration_.

◆ setConsTolerance()

void OpenMD::Shake::setConsTolerance ( RealType  tolerance)
inline

Definition at line 68 of file Shake.hpp.

References consTolerance_.

◆ setMaxConsIteration()

void OpenMD::Shake::setMaxConsIteration ( int  iteration)
inline

Definition at line 65 of file Shake.hpp.

References maxConsIteration_.

Member Data Documentation

◆ consTolerance_

RealType OpenMD::Shake::consTolerance_
private

Definition at line 77 of file Shake.hpp.

Referenced by constraintPairF(), constraintPairR(), getConsTolerance(), and setConsTolerance().

◆ constraintOutputFile_

std::string OpenMD::Shake::constraintOutputFile_
private

Definition at line 80 of file Shake.hpp.

Referenced by Shake().

◆ constraintTime_

RealType OpenMD::Shake::constraintTime_
private

Definition at line 82 of file Shake.hpp.

Referenced by constraintF(), and Shake().

◆ constraintWriter_

ConstraintWriter* OpenMD::Shake::constraintWriter_
private

Definition at line 81 of file Shake.hpp.

Referenced by constraintF(), and Shake().

◆ currConstraintTime_

RealType OpenMD::Shake::currConstraintTime_
private

Definition at line 83 of file Shake.hpp.

Referenced by constraintF().

◆ currentSnapshot_

Snapshot* OpenMD::Shake::currentSnapshot_
private

Definition at line 78 of file Shake.hpp.

Referenced by constraintF(), constraintPairF(), constraintPairR(), and Shake().

◆ doShake_

bool OpenMD::Shake::doShake_
private

Definition at line 79 of file Shake.hpp.

Referenced by constraintF(), constraintR(), doConstraint(), and Shake().

◆ info_

SimInfo* OpenMD::Shake::info_
private

Definition at line 75 of file Shake.hpp.

Referenced by constraintF(), doConstraint(), and Shake().

◆ maxConsIteration_

int OpenMD::Shake::maxConsIteration_
private

Definition at line 76 of file Shake.hpp.

Referenced by doConstraint(), getMaxConsIteration(), and setMaxConsIteration().


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