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

#include <ZconstraintForceManager.hpp>

Inheritance diagram for OpenMD::ZconstraintForceManager:
OpenMD::ForceManager

Public Member Functions

 ZconstraintForceManager (SimInfo *info)
 
 ~ZconstraintForceManager ()
 
virtual void calcForces ()
 
RealType getZConsTime ()
 
std::string getZConsOutput ()
 
void update ()
 
virtual void init ()
 
- Public Member Functions inherited from OpenMD::ForceManager
 ForceManager (SimInfo *info)
 
virtual ~ForceManager ()
 
void initialize ()
 

Private Member Functions

bool isZMol (Molecule *mol)
 
void thermalize (void)
 
void zeroVelocity ()
 
void doZconstraintForce ()
 
void doHarmonic ()
 
bool checkZConsState ()
 
void updateZPos ()
 
void updateCantPos ()
 
void calcTotalMassMovingZMols ()
 
bool haveMovingZMols ()
 
bool haveFixedZMols ()
 
RealType getZTargetPos (int index)
 
RealType getZFOfFixedZMols (Molecule *mol, StuntDouble *sd, RealType totalForce)
 
RealType getZFOfMovingMols (Molecule *mol, RealType totalForce)
 
RealType getHFOfFixedZMols (Molecule *mol, StuntDouble *sd, RealType totalForce)
 
RealType getHFOfUnconsMols (Molecule *mol, RealType totalForce)
 

Private Attributes

std::list< ZconstraintMolmovingZMols_
 
std::list< ZconstraintMolfixedZMols_
 
std::vector< Molecule * > unzconsMols_
 
RealType zconsTime_
 
std::string zconsOutput_
 
RealType zconsTol_
 
bool usingSMD_
 
RealType zconsFixingTime_
 
RealType zconsGap_
 
bool usingZconsGap_
 
RealType dt_
 
std::map< int, ZconstraintParamallZMolIndices_
 
SnapshotcurrSnapshot_
 
RealType currZconsTime_
 
RealType totMassMovingZMols_
 
RealType totMassUnconsMols_
 
ZConsWriterfzOut
 
const RealType infiniteTime
 

Static Private Attributes

static const int whichDirection = 2
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::ForceManager
virtual void setupCutoffs ()
 
virtual void preCalculation ()
 
virtual void shortRangeInteractions ()
 
virtual void longRangeInteractions ()
 
virtual void postCalculation ()
 
- Protected Attributes inherited from OpenMD::ForceManager
bool initialized_
 
bool doParticlePot_
 
bool doElectricField_
 
bool doSitePotential_
 
bool doHeatFlux_
 
bool doLongRangeCorrections_
 
bool usePeriodicBoundaryConditions_
 
SimInfoinfo_
 
ForceFieldforceField_
 
InteractionManagerinteractionMan_
 
ForceDecompositionfDecomp_
 
SwitchingFunctionswitcher_
 
Thermothermo
 
SwitchingFunctionType sft_
 
RealType rCut_
 
RealType rCutSq_
 
RealType rSwitch_
 
CutoffMethod cutoffMethod_
 
set< AtomType * > atomTypes_
 
vector< pair< AtomType *, AtomType * > > interactions_
 
map< Bend *, BendDataSetbendDataSets
 
map< Torsion *, TorsionDataSettorsionDataSets
 
map< Inversion *, InversionDataSetinversionDataSets
 
vector< int > neighborList_
 
vector< int > point_
 
vector< RealType > vdwScale_
 
vector< RealType > electrostaticScale_
 
Mat3x3d stressTensor
 
vector< Perturbation * > perturbations_
 
bool doPotentialSelection_
 
string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 

Detailed Description

Definition at line 53 of file ZconstraintForceManager.hpp.

Constructor & Destructor Documentation

◆ ZconstraintForceManager()

◆ ~ZconstraintForceManager()

OpenMD::ZconstraintForceManager::~ZconstraintForceManager ( )

Definition at line 184 of file ZconstraintForceManager.cpp.

References fzOut.

Member Function Documentation

◆ calcForces()

◆ calcTotalMassMovingZMols()

void OpenMD::ZconstraintForceManager::calcTotalMassMovingZMols ( )
private

Definition at line 598 of file ZconstraintForceManager.cpp.

References movingZMols_, and totMassMovingZMols_.

Referenced by calcForces(), getZConsOutput(), and update().

◆ checkZConsState()

◆ doHarmonic()

◆ doZconstraintForce()

◆ getHFOfFixedZMols()

RealType OpenMD::ZconstraintForceManager::getHFOfFixedZMols ( Molecule mol,
StuntDouble sd,
RealType  totalForce 
)
private

◆ getHFOfUnconsMols()

RealType OpenMD::ZconstraintForceManager::getHFOfUnconsMols ( Molecule mol,
RealType  totalForce 
)
private

Definition at line 631 of file ZconstraintForceManager.cpp.

References OpenMD::Molecule::getMass(), and totMassUnconsMols_.

Referenced by doHarmonic(), and getZConsOutput().

◆ getZConsOutput()

◆ getZConsTime()

RealType OpenMD::ZconstraintForceManager::getZConsTime ( )
inline

Definition at line 60 of file ZconstraintForceManager.hpp.

References zconsTime_.

◆ getZFOfFixedZMols()

RealType OpenMD::ZconstraintForceManager::getZFOfFixedZMols ( Molecule mol,
StuntDouble sd,
RealType  totalForce 
)
private

◆ getZFOfMovingMols()

RealType OpenMD::ZconstraintForceManager::getZFOfMovingMols ( Molecule mol,
RealType  totalForce 
)
private

◆ getZTargetPos()

RealType OpenMD::ZconstraintForceManager::getZTargetPos ( int  index)
private

◆ haveFixedZMols()

bool OpenMD::ZconstraintForceManager::haveFixedZMols ( )
private

Definition at line 575 of file ZconstraintForceManager.cpp.

References fixedZMols_.

Referenced by calcForces(), and getZConsOutput().

◆ haveMovingZMols()

bool OpenMD::ZconstraintForceManager::haveMovingZMols ( )
private

Definition at line 587 of file ZconstraintForceManager.cpp.

References movingZMols_.

Referenced by calcForces(), and getZConsOutput().

◆ init()

void OpenMD::ZconstraintForceManager::init ( )
virtual

◆ isZMol()

bool OpenMD::ZconstraintForceManager::isZMol ( Molecule mol)
private

Definition at line 246 of file ZconstraintForceManager.cpp.

References allZMolIndices_, and OpenMD::Molecule::getGlobalIndex().

Referenced by getZConsOutput().

◆ thermalize()

void OpenMD::ZconstraintForceManager::thermalize ( void  )
private

Referenced by getZConsOutput().

◆ update()

◆ updateCantPos()

void OpenMD::ZconstraintForceManager::updateCantPos ( )
private

Definition at line 643 of file ZconstraintForceManager.cpp.

References dt_, and movingZMols_.

Referenced by getZConsOutput().

◆ updateZPos()

void OpenMD::ZconstraintForceManager::updateZPos ( )
private

Definition at line 636 of file ZconstraintForceManager.cpp.

References fixedZMols_, and zconsGap_.

Referenced by calcForces(), and getZConsOutput().

◆ zeroVelocity()

Member Data Documentation

◆ allZMolIndices_

std::map<int, ZconstraintParam> OpenMD::ZconstraintForceManager::allZMolIndices_
private

Definition at line 100 of file ZconstraintForceManager.hpp.

Referenced by isZMol(), update(), and ZconstraintForceManager().

◆ currSnapshot_

Snapshot* OpenMD::ZconstraintForceManager::currSnapshot_
private

◆ currZconsTime_

RealType OpenMD::ZconstraintForceManager::currZconsTime_
private

Definition at line 103 of file ZconstraintForceManager.hpp.

Referenced by calcForces(), and init().

◆ dt_

RealType OpenMD::ZconstraintForceManager::dt_
private

Definition at line 96 of file ZconstraintForceManager.hpp.

Referenced by updateCantPos(), and ZconstraintForceManager().

◆ fixedZMols_

std::list<ZconstraintMol> OpenMD::ZconstraintForceManager::fixedZMols_
private

fixed zconstraint molecules

Definition at line 86 of file ZconstraintForceManager.hpp.

Referenced by calcForces(), checkZConsState(), doZconstraintForce(), haveFixedZMols(), update(), updateZPos(), and zeroVelocity().

◆ fzOut

ZConsWriter* OpenMD::ZconstraintForceManager::fzOut
private

◆ infiniteTime

const RealType OpenMD::ZconstraintForceManager::infiniteTime
private

Definition at line 110 of file ZconstraintForceManager.hpp.

Referenced by checkZConsState(), and ZconstraintForceManager().

◆ movingZMols_

std::list<ZconstraintMol> OpenMD::ZconstraintForceManager::movingZMols_
private

◆ totMassMovingZMols_

RealType OpenMD::ZconstraintForceManager::totMassMovingZMols_
private

◆ totMassUnconsMols_

RealType OpenMD::ZconstraintForceManager::totMassUnconsMols_
private

mass of unconstrained molecules in the system (never changes)

Definition at line 106 of file ZconstraintForceManager.hpp.

Referenced by getHFOfUnconsMols(), getZFOfMovingMols(), ZconstraintForceManager(), and zeroVelocity().

◆ unzconsMols_

std::vector<Molecule*> OpenMD::ZconstraintForceManager::unzconsMols_
private

free molecules

Definition at line 87 of file ZconstraintForceManager.hpp.

Referenced by doHarmonic(), doZconstraintForce(), update(), ZconstraintForceManager(), and zeroVelocity().

◆ usingSMD_

bool OpenMD::ZconstraintForceManager::usingSMD_
private

Definition at line 92 of file ZconstraintForceManager.hpp.

Referenced by doHarmonic(), and ZconstraintForceManager().

◆ usingZconsGap_

bool OpenMD::ZconstraintForceManager::usingZconsGap_
private

◆ whichDirection

const int OpenMD::ZconstraintForceManager::whichDirection = 2
staticprivate

◆ zconsFixingTime_

RealType OpenMD::ZconstraintForceManager::zconsFixingTime_
private

Definition at line 93 of file ZconstraintForceManager.hpp.

Referenced by checkZConsState(), and ZconstraintForceManager().

◆ zconsGap_

RealType OpenMD::ZconstraintForceManager::zconsGap_
private

Definition at line 94 of file ZconstraintForceManager.hpp.

Referenced by updateZPos(), and ZconstraintForceManager().

◆ zconsOutput_

std::string OpenMD::ZconstraintForceManager::zconsOutput_
private

Definition at line 90 of file ZconstraintForceManager.hpp.

Referenced by getZConsOutput(), and ZconstraintForceManager().

◆ zconsTime_

RealType OpenMD::ZconstraintForceManager::zconsTime_
private

Definition at line 89 of file ZconstraintForceManager.hpp.

Referenced by calcForces(), getZConsTime(), and ZconstraintForceManager().

◆ zconsTol_

RealType OpenMD::ZconstraintForceManager::zconsTol_
private

Definition at line 91 of file ZconstraintForceManager.hpp.

Referenced by checkZConsState(), update(), and ZconstraintForceManager().


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