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

#include "constraints/Rattle.hpp"

Public Types

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

Public Member Functions

 Rattle (SimInfo *info)
 
void constraintA ()
 
void constraintB ()
 
int getMaxConsIteration ()
 
void setMaxConsIteration (int iteration)
 
RealType getConsTolerance ()
 
void setConsTolerance (RealType tolerance)
 

Private Types

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

Private Member Functions

void doConstraint (ConstraintPairFuncPtr func)
 
int constraintPairA (ConstraintPair *consPair)
 
int constraintPairB (ConstraintPair *consPair)
 

Private Attributes

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

Detailed Description

Velocity Verlet Constraint Algorithm

Definition at line 56 of file Rattle.hpp.

Member Typedef Documentation

◆ ConstraintPairFuncPtr

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

Definition at line 75 of file Rattle.hpp.

Member Enumeration Documentation

◆ ConsStatus

Enumerator
consFail 
consSuccess 
consAlready 

Definition at line 58 of file Rattle.hpp.

Constructor & Destructor Documentation

◆ Rattle()

Member Function Documentation

◆ constraintA()

◆ constraintB()

◆ constraintPairA()

◆ constraintPairB()

◆ doConstraint()

◆ getConsTolerance()

RealType OpenMD::Rattle::getConsTolerance ( )
inline

Definition at line 71 of file Rattle.hpp.

References consTolerance_.

◆ getMaxConsIteration()

int OpenMD::Rattle::getMaxConsIteration ( )
inline

Definition at line 68 of file Rattle.hpp.

References maxConsIteration_.

◆ setConsTolerance()

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

Definition at line 72 of file Rattle.hpp.

References consTolerance_.

◆ setMaxConsIteration()

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

Definition at line 69 of file Rattle.hpp.

References maxConsIteration_.

Member Data Documentation

◆ consTolerance_

RealType OpenMD::Rattle::consTolerance_
private

Definition at line 82 of file Rattle.hpp.

Referenced by constraintPairA(), constraintPairB(), getConsTolerance(), and setConsTolerance().

◆ constraintOutputFile_

std::string OpenMD::Rattle::constraintOutputFile_
private

Definition at line 86 of file Rattle.hpp.

Referenced by Rattle().

◆ constraintTime_

RealType OpenMD::Rattle::constraintTime_
private

Definition at line 88 of file Rattle.hpp.

Referenced by constraintB(), and Rattle().

◆ constraintWriter_

ConstraintWriter* OpenMD::Rattle::constraintWriter_
private

Definition at line 87 of file Rattle.hpp.

Referenced by constraintB(), and Rattle().

◆ currConstraintTime_

RealType OpenMD::Rattle::currConstraintTime_
private

Definition at line 89 of file Rattle.hpp.

Referenced by constraintB().

◆ currentSnapshot_

Snapshot* OpenMD::Rattle::currentSnapshot_
private

Definition at line 84 of file Rattle.hpp.

Referenced by constraintB(), constraintPairA(), constraintPairB(), and Rattle().

◆ doRattle_

bool OpenMD::Rattle::doRattle_
private

Definition at line 85 of file Rattle.hpp.

Referenced by constraintA(), constraintB(), doConstraint(), and Rattle().

◆ dt_

RealType OpenMD::Rattle::dt_
private

Definition at line 83 of file Rattle.hpp.

Referenced by constraintPairA(), constraintPairB(), and Rattle().

◆ info_

SimInfo* OpenMD::Rattle::info_
private

Definition at line 80 of file Rattle.hpp.

Referenced by constraintB(), doConstraint(), and Rattle().

◆ maxConsIteration_

int OpenMD::Rattle::maxConsIteration_
private

Definition at line 81 of file Rattle.hpp.

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


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