OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::StuntDouble Class Referenceabstract

"Don't move, or you're dead! Stand up! Captain, we've got them!" More...

#include "Primitives/StuntDouble.hpp"

Inheritance diagram for OpenMD::StuntDouble:
OpenMD::Atom OpenMD::RigidBody OpenMD::DirectionalAtom

Public Types

enum  ObjectType { otAtom, otDAtom, otRigidBody }
 

Public Member Functions

virtual ~StuntDouble ()
 
int getGlobalIndex ()
 
void setGlobalIndex (int index)
 
int getLocalIndex ()
 
void setLocalIndex (int index)
 
int getGlobalIntegrableObjectIndex ()
 
void setGlobalIntegrableObjectIndex (int index)
 
void setSnapshotManager (SnapshotManager *sman)
 
bool isAtom ()
 
bool isDirectionalAtom ()
 
bool isRigidBody ()
 
bool isDirectional ()
 
int freeze ()
 
Vector3d getPrevPos ()
 
Vector3d getPos ()
 
Vector3d getPos (int snapshotNo)
 
void setPrevPos (const Vector3d &pos)
 
void setPos (const Vector3d &pos)
 
void setPos (const Vector3d &pos, int snapshotNo)
 
Vector3d getPrevVel ()
 
Vector3d getVel ()
 
Vector3d getVel (int snapshotNo)
 
void setPrevVel (const Vector3d &vel)
 
void setVel (const Vector3d &vel)
 
void setVel (const Vector3d &vel, int snapshotNo)
 
RotMat3x3d getPrevA ()
 
RotMat3x3d getA ()
 
RotMat3x3d getA (int snapshotNo)
 
virtual void setPrevA (const RotMat3x3d &a)
 
virtual void setA (const RotMat3x3d &a)
 
virtual void setA (const RotMat3x3d &a, int snapshotNo)
 
Vector3d getPrevJ ()
 
Vector3d getJ ()
 
Vector3d getJ (int snapshotNo)
 
void setPrevJ (const Vector3d &angMom)
 
void setJ (const Vector3d &angMom)
 
void setJ (const Vector3d &angMom, int snapshotNo)
 
Vector3d getCOM ()
 
Vector3d getCOMvel ()
 
Vector3d getCOMw ()
 
Vector3d getCOM (int snapshotNo)
 
Vector3d getCOMvel (int snapshotNo)
 
Vector3d getCOMw (int snapshotNo)
 
Quat4d getPrevQ ()
 
Quat4d getQ ()
 
Quat4d getQ (int snapshotNo)
 
void setPrevQ (const Quat4d &q)
 
void setQ (const Quat4d &q)
 
void setQ (const Quat4d &q, int snapshotNo)
 
Vector3d getPrevEuler ()
 
Vector3d getEuler ()
 
Vector3d getEuler (int snapshotNo)
 
void setPrevEuler (const Vector3d &euler)
 
void setEuler (const Vector3d &euler)
 
void setEuler (const Vector3d &euler, int snapshotNo)
 
Vector3d getPrevDipole ()
 
Vector3d getDipole ()
 
Vector3d getDipole (int snapshotNo)
 
Mat3x3d getPrevQuadrupole ()
 
Mat3x3d getQuadrupole ()
 
Mat3x3d getQuadrupole (int snapshotNo)
 
Vector3d getPrevFrc ()
 
Vector3d getFrc ()
 
Vector3d getFrc (int snapshotNo)
 
void setPrevFrc (const Vector3d &frc)
 
void setFrc (const Vector3d &frc)
 
void setFrc (const Vector3d &frc, int snapshotNo)
 
void addPrevFrc (const Vector3d &frc)
 
void addFrc (const Vector3d &frc)
 
void addFrc (const Vector3d &frc, int snapshotNo)
 
Vector3d getPrevTrq ()
 
Vector3d getTrq ()
 
Vector3d getTrq (int snapshotNo)
 
void setPrevTrq (const Vector3d &trq)
 
void setTrq (const Vector3d &trq)
 
void setTrq (const Vector3d &trq, int snapshotNo)
 
void addPrevTrq (const Vector3d &trq)
 
void addTrq (const Vector3d &trq)
 
void addTrq (const Vector3d &trq, int snapshotNo)
 
RealType getPrevParticlePot ()
 
RealType getParticlePot ()
 
RealType getParticlePot (int snapshotNo)
 
void setPrevParticlePot (const RealType &particlePot)
 
void setParticlePot (const RealType &particlePot)
 
void setParticlePot (const RealType &particlePot, int snapshotNo)
 
void addPrevParticlePot (const RealType &particlePot)
 
void addParticlePot (const RealType &particlePot)
 
void addParticlePot (const RealType &particlePot, int snapshotNo)
 
RealType getPrevFlucQPos ()
 
RealType getFlucQPos ()
 
RealType getFlucQPos (int snapshotNo)
 
void setPrevFlucQPos (RealType charge)
 
void setFlucQPos (RealType charge)
 
void setFlucQPos (RealType charge, int snapshotNo)
 
void addPrevFlucQPos (RealType charge)
 
void addFlucQPos (RealType charge)
 
void addFlucQPos (RealType charge, int snapshotNo)
 
RealType getPrevFlucQVel ()
 
RealType getFlucQVel ()
 
RealType getFlucQVel (int snapshotNo)
 
void setPrevFlucQVel (RealType cvel)
 
void setFlucQVel (RealType cvel)
 
void setFlucQVel (RealType cvel, int snapshotNo)
 
void addPrevFlucQVel (RealType cvel)
 
void addFlucQVel (RealType cvel)
 
void addFlucQVel (RealType cvel, int snapshotNo)
 
RealType getPrevFlucQFrc ()
 
RealType getFlucQFrc ()
 
RealType getFlucQFrc (int snapshotNo)
 
void setPrevFlucQFrc (RealType cfrc)
 
void setFlucQFrc (RealType cfrc)
 
void setFlucQFrc (RealType cfrc, int snapshotNo)
 
void addPrevFlucQFrc (RealType cfrc)
 
void addFlucQFrc (RealType cfrc)
 
void addFlucQFrc (RealType cfrc, int snapshotNo)
 
Vector3d getPrevElectricField ()
 
Vector3d getElectricField ()
 
Vector3d getElectricField (int snapshotNo)
 
void setPrevElectricField (const Vector3d &eField)
 
void setElectricField (const Vector3d &eField)
 
void setElectricField (const Vector3d &eField, int snapshotNo)
 
void addPrevEelectricField (const Vector3d &eField)
 
void addElectricField (const Vector3d &eField)
 
void addElectricField (const Vector3d &eField, int snapshotNo)
 
RealType getPrevSitePotential ()
 
RealType getSitePotential ()
 
RealType getSitePotential (int snapshotNo)
 
void setPrevSitePotential (RealType spot)
 
void setSitePotential (RealType spot)
 
void setSitePotential (RealType spot, int snapshotNo)
 
void addPrevSitePotential (RealType spot)
 
void addSitePotential (RealType spot)
 
void addSitePotential (RealType spot, int snapshotNo)
 
RealType getPrevDensity ()
 
RealType getDensity ()
 
RealType getDensity (int snapshotNo)
 
void setPrevDensity (RealType dens)
 
void setDensity (RealType dens)
 
void setDensity (RealType dens, int snapshotNo)
 
void addPrevDensity (RealType dens)
 
void addDensity (RealType dens)
 
void addDensity (RealType dens, int snapshotNo)
 
void zeroForcesAndTorques ()
 
virtual Mat3x3d getI ()=0
 
virtual std::vector< RealType > getGrad ()=0
 
bool isLinear ()
 
int linearAxis ()
 
RealType getMass ()
 
void setMass (RealType mass)
 
virtual std::string getType ()=0
 
virtual void setType (const std::string &name)
 
Vector3d lab2Body (const Vector3d &v)
 
Vector3d lab2Body (const Vector3d &v, int frame)
 
Vector3d body2Lab (const Vector3d &v)
 
Vector3d body2Lab (const Vector3d &v, int frame)
 
virtual void accept (BaseVisitor *v)=0
 
void addProperty (GenericData *genData)
 
void removeProperty (const std::string &propName)
 
void clearProperties ()
 
std::vector< std::string > getPropertyNames ()
 
std::vector< GenericData * > getProperties ()
 
GenericDatagetPropertyByName (const std::string &propName)
 

Protected Member Functions

 StuntDouble (ObjectType objType, DataStoragePointer storage)
 
 StuntDouble (const StuntDouble &sd)
 
StuntDoubleoperator= (const StuntDouble &sd)
 

Protected Attributes

ObjectType objType_
 
DataStoragePointer storage_
 
SnapshotManagersnapshotMan_
 
bool linear_
 
int linearAxis_
 
int globalIndex_
 
int globalIntegrableObjectIndex_
 
int localIndex_
 
RealType mass_
 

Private Attributes

PropertyMap properties_
 

Detailed Description

"Don't move, or you're dead! Stand up! Captain, we've got them!"

"Spectacular stunt, my friends, but all for naught. Turn around please. Ha. What a pity. What a pity. So, Princess, you thought you could outwit the imperious forces of...."

"You idiots! These are not them. You've captured their stunt doubles! Search the area. Find them! Find them!"

StuntDouble is a very strange idea. A StuntDouble stands in for some object that can be manipulated by the Integrators or Minimizers. Some of the manipulable objects are Atoms, some are DirectionalAtoms, and some are RigidBodies. StuntDouble provides an interface for the Integrators and Minimizers to use, and does some preliminary sanity checking so that the program doesn't try to do something stupid like torque an Atom (The quotes above are from Spaceballs...)

Note
the dynamic data of stuntDouble will be stored outside of the class

Definition at line 89 of file StuntDouble.hpp.

Member Enumeration Documentation

◆ ObjectType

Enumerator
otAtom 
otDAtom 
otRigidBody 

Definition at line 92 of file StuntDouble.hpp.

Constructor & Destructor Documentation

◆ ~StuntDouble()

OpenMD::StuntDouble::~StuntDouble ( )
virtual

Definition at line 59 of file StuntDouble.cpp.

◆ StuntDouble() [1/2]

OpenMD::StuntDouble::StuntDouble ( ObjectType  objType,
DataStoragePointer  storage 
)
protected

Definition at line 54 of file StuntDouble.cpp.

Referenced by body2Lab().

◆ StuntDouble() [2/2]

OpenMD::StuntDouble::StuntDouble ( const StuntDouble sd)
protected

Member Function Documentation

◆ accept()

virtual void OpenMD::StuntDouble::accept ( BaseVisitor v)
pure virtual

The purpose of the Visitor Pattern is to encapsulate an operation that you want to perform on the elements of a data structure. In this way, you can change the operation being performed on a structure without the need of changing the classes of the elements that you are operating on. Using a Visitor pattern allows you to decouple the classes for the data structure and the algorithms used upon them

Parameters
vvisitor

Implemented in OpenMD::RigidBody, OpenMD::DirectionalAtom, and OpenMD::Atom.

Referenced by OpenMD::ConstraintElem::accept(), body2Lab(), and main().

◆ addDensity() [1/2]

void OpenMD::StuntDouble::addDensity ( RealType  dens)
inline

Adds density into the current charge force of this stuntDouble

Parameters
densdensity to be added

Definition at line 1345 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addDensity() [2/2]

void OpenMD::StuntDouble::addDensity ( RealType  dens,
int  snapshotNo 
)
inline

Adds density into the density of this stuntDouble in specified snapshot

Parameters
densdensity to be added
snapshotNo
See also
getDensity

Definition at line 1355 of file StuntDouble.hpp.

References getGrad(), getI(), OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, storage_, and zeroForcesAndTorques().

◆ addElectricField() [1/2]

void OpenMD::StuntDouble::addElectricField ( const Vector3d eField)
inline

Adds electric field into the current electric field of this stuntDouble

Parameters
eFieldnew electric field

Definition at line 1186 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::UniformField::applyPerturbation(), and OpenMD::UniformGradient::applyPerturbation().

◆ addElectricField() [2/2]

void OpenMD::StuntDouble::addElectricField ( const Vector3d eField,
int  snapshotNo 
)
inline

Adds electric field into the electric field of this stuntDouble in specified snapshot

Parameters
eFieldelectric field to be added
snapshotNo
See also
getElectricField

Definition at line 1197 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFlucQFrc() [1/2]

void OpenMD::StuntDouble::addFlucQFrc ( RealType  cfrc)
inline

Adds charge force into the current charge force of this stuntDouble

Parameters
cfrccharge force to be added

Definition at line 1104 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::FluctuatingChargeLangevin::applyConstraints(), OpenMD::UniformField::applyPerturbation(), and OpenMD::UniformGradient::applyPerturbation().

◆ addFlucQFrc() [2/2]

void OpenMD::StuntDouble::addFlucQFrc ( RealType  cfrc,
int  snapshotNo 
)
inline

Adds charge force into the charge force of this stuntDouble in specified snapshot

Parameters
cfrccharge force to be added
snapshotNo
See also
getFlucQFrc

Definition at line 1114 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFlucQPos() [1/2]

void OpenMD::StuntDouble::addFlucQPos ( RealType  charge)
inline

Adds fluctuating charge into the current fluctuating charge of this stuntDouble

Parameters
chargenew fluctuating charge

Definition at line 944 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFlucQPos() [2/2]

void OpenMD::StuntDouble::addFlucQPos ( RealType  charge,
int  snapshotNo 
)
inline

Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot

Parameters
chargefluctuating charge to be add
snapshotNo
See also
getFlucQPos

Definition at line 954 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFlucQVel() [1/2]

void OpenMD::StuntDouble::addFlucQVel ( RealType  cvel)
inline

Adds charge velocity into the current charge velocity of this stuntDouble

Parameters
cvelnew charge velocity

Definition at line 1024 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFlucQVel() [2/2]

void OpenMD::StuntDouble::addFlucQVel ( RealType  cvel,
int  snapshotNo 
)
inline

Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot

Parameters
cvelcharge velocity to be add
snapshotNo
See also
getFlucQVel

Definition at line 1034 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addFrc() [1/2]

◆ addFrc() [2/2]

void OpenMD::StuntDouble::addFrc ( const Vector3d frc,
int  snapshotNo 
)
inline

Adds force into the force of this stuntDouble in specified snapshot

Parameters
frcforce to be set
snapshotNo
See also
getFrc

Definition at line 705 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addParticlePot() [1/2]

void OpenMD::StuntDouble::addParticlePot ( const RealType &  particlePot)
inline

Adds particlePot into the current particlePot of this stuntDouble

Parameters
particlePotnew particlePot

Definition at line 864 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::UniformField::applyPerturbation(), OpenMD::UniformGradient::applyPerturbation(), OpenMD::GhostBend::calcForce(), and OpenMD::GhostTorsion::calcForce().

◆ addParticlePot() [2/2]

void OpenMD::StuntDouble::addParticlePot ( const RealType &  particlePot,
int  snapshotNo 
)
inline

Adds particlePot into the particlePot of this stuntDouble in specified snapshot

Parameters
particlePotparticlePot to be add
snapshotNo
See also
getParticlePot

Definition at line 875 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevDensity()

void OpenMD::StuntDouble::addPrevDensity ( RealType  dens)
inline

Adds density into the previous charge force of this stuntDouble

Parameters
densdensity to be added
See also
getDensity

Definition at line 1337 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevEelectricField()

void OpenMD::StuntDouble::addPrevEelectricField ( const Vector3d eField)
inline

Adds electric field into the previous electric field of this stuntDouble

Parameters
eFieldnew electric field
See also
getElectricField

Definition at line 1178 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevFlucQFrc()

void OpenMD::StuntDouble::addPrevFlucQFrc ( RealType  cfrc)
inline

Adds charge force into the previous charge force of this stuntDouble

Parameters
cfrccharge force to be added
See also
getFlucQFrc

Definition at line 1096 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevFlucQPos()

void OpenMD::StuntDouble::addPrevFlucQPos ( RealType  charge)
inline

Adds fluctuating charge into the previous fluctuating charge of this stuntDouble

Parameters
chargenew fluctuating charge
See also
getFlucQPos

Definition at line 936 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevFlucQVel()

void OpenMD::StuntDouble::addPrevFlucQVel ( RealType  cvel)
inline

Adds charge velocity into the previous charge velocity of this stuntDouble

Parameters
cvelnew charge velocity
See also
getFlucQVel

Definition at line 1016 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevFrc()

void OpenMD::StuntDouble::addPrevFrc ( const Vector3d frc)
inline

Adds force into the previous force of this stuntDouble

Parameters
frcnew force
See also
getFrc

Definition at line 686 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::addPrevFrc().

◆ addPrevParticlePot()

void OpenMD::StuntDouble::addPrevParticlePot ( const RealType &  particlePot)
inline

Adds particlePot into the previous particlePot of this stuntDouble

Parameters
particlePotnew particlePot
See also
getParticlePot

Definition at line 856 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevSitePotential()

void OpenMD::StuntDouble::addPrevSitePotential ( RealType  spot)
inline

Adds site potential into the previous charge force of this stuntDouble

Parameters
spotsite potential to be added
See also
getSitePotential

Definition at line 1258 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addPrevTrq()

void OpenMD::StuntDouble::addPrevTrq ( const Vector3d trq)
inline

Adds torque into the previous torque of this stuntDouble

Parameters
trqnew torque
See also
getTrq

Definition at line 770 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::addPrevTrq().

◆ addProperty()

◆ addSitePotential() [1/2]

void OpenMD::StuntDouble::addSitePotential ( RealType  spot)
inline

Adds site potential into the current charge force of this stuntDouble

Parameters
spotsite potential to be added

Definition at line 1266 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addSitePotential() [2/2]

void OpenMD::StuntDouble::addSitePotential ( RealType  spot,
int  snapshotNo 
)
inline

Adds site potential into the site potential of this stuntDouble in specified snapshot

Parameters
spotsite potential to be added
snapshotNo
See also
getSitePotential

Definition at line 1276 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ addTrq() [1/2]

◆ addTrq() [2/2]

void OpenMD::StuntDouble::addTrq ( const Vector3d trq,
int  snapshotNo 
)
inline

Adds torque into the torque of this stuntDouble in specified snapshot

Parameters
trqtorque to be add
snapshotNo
See also
getTrq

Definition at line 789 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ body2Lab() [1/2]

Vector3d OpenMD::StuntDouble::body2Lab ( const Vector3d v)
inline

Converts a body fixed vector to a lab fixed vector.

Returns
corresponding lab fixed vector
Parameters
vbody fixed vector

Definition at line 1434 of file StuntDouble.hpp.

References getA(), and OpenMD::SquareMatrix3< Real >::transpose().

Referenced by OpenMD::ConstraintElem::body2Lab(), OpenMD::RigidBody::getAtomPos(), and OpenMD::RigidBody::updateAtoms().

◆ body2Lab() [2/2]

◆ clearProperties()

void OpenMD::StuntDouble::clearProperties ( )

clear all of the properties

Definition at line 83 of file StuntDouble.cpp.

References OpenMD::PropertyMap::clearProperties(), and properties_.

Referenced by body2Lab(), and OpenMD::ConstraintElem::clearProperties().

◆ freeze()

int OpenMD::StuntDouble::freeze ( )
inline

Freezes out all velocity, angular velocity, forces and torques on this StuntDouble. Also computes the number of frozen degrees of freedom.

Returns
the total number of frozen degrees of freedom

Definition at line 184 of file StuntDouble.hpp.

References isDirectional(), isLinear(), setFrc(), setJ(), setTrq(), setVel(), and OpenMD::V3Zero.

Referenced by OpenMD::LDForceManager::postCalculation().

◆ getA() [1/2]

RotMat3x3d OpenMD::StuntDouble::getA ( )
inline

Returns the current rotation matrix of this stuntDouble

Returns
the rotation matrix of this stuntDouble

Definition at line 321 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by body2Lab(), OpenMD::FreqFlucCorrFunc::calcCorrVal(), OpenMD::DirectionalRCorrFunc::calcCorrVals(), OpenMD::LegendreCorrFunc::calcCorrVals(), OpenMD::COHZ::calcCorrVals(), OpenMD::LegendreCorrFuncZ::calcCorrVals(), OpenMD::GhostBend::calcForce(), OpenMD::GhostTorsion::calcForce(), OpenMD::GofRAngle2::collectHistogram(), OpenMD::GofAngle2::collectHistogram(), OpenMD::ForceAutoCorrFunc::computeProperty1(), OpenMD::ForTorCorrFunc::computeProperty1(), OpenMD::TorForCorrFunc::computeProperty1(), OpenMD::TorqueAutoCorrFunc::computeProperty1(), OpenMD::MomAngMomCorrFunc::computeProperty2(), OpenMD::ForTorCorrFunc::computeProperty2(), OpenMD::TorForCorrFunc::computeProperty2(), OpenMD::DLM::doRotate(), OpenMD::GofRTheta::evaluateAngle(), OpenMD::GofROmega::evaluateAngle(), OpenMD::ConstraintElem::getA(), OpenMD::RigidBody::getAtomVel(), OpenMD::DirectionalAtom::getGrad(), OpenMD::RigidBody::getGrad(), OpenMD::GofXyz::initializeHistogram(), OpenMD::ShapeBuilder::internalCreateShape(), lab2Body(), main(), OpenMD::MoLocator::placeMol(), OpenMD::LDForceManager::postCalculation(), OpenMD::FreqFlucCorrFunc::preCorrelate(), OpenMD::RippleOP::process(), OpenMD::P2OrderParameter::process(), OpenMD::AngleR::process(), OpenMD::pAngle::process(), OpenMD::DirectionalAtom::rotateBy(), OpenMD::LipidTransVisitor::update(), OpenMD::RigidBody::updateAtoms(), OpenMD::RigidBody::updateAtomVel(), OpenMD::ReplacementVisitor::visit(), OpenMD::LipidHeadVisitor::visit(), and OpenMD::DefaultAtomVisitor::visit().

◆ getA() [2/2]

RotMat3x3d OpenMD::StuntDouble::getA ( int  snapshotNo)
inline

Returns the rotation matrix of this stuntDouble in specified snapshot

Returns
the rotation matrix of this stuntDouble
Parameters
snapshotNo

Definition at line 331 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getCOM() [1/2]

Vector3d OpenMD::StuntDouble::getCOM ( )
inline

Returns system Center of Mass for stuntDouble frame from snapshot

Definition at line 418 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), and snapshotMan_.

Referenced by OpenMD::ThetaCorrFunc::calcCorrVal(), OpenMD::VCorrFuncR::computeProperty1(), OpenMD::RCorrFuncR::computeProperty1(), and getCOM().

◆ getCOM() [2/2]

Vector3d OpenMD::StuntDouble::getCOM ( int  snapshotNo)
inline

Returns system Center of Mass for stuntDouble frame from snapshot

Definition at line 443 of file StuntDouble.hpp.

References getCOM(), OpenMD::SnapshotManager::getSnapshot(), and snapshotMan_.

◆ getCOMvel() [1/2]

Vector3d OpenMD::StuntDouble::getCOMvel ( )
inline

Returns system Center of Mass velocity for stuntDouble frame from snapshot

Definition at line 427 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), and snapshotMan_.

Referenced by getCOMvel().

◆ getCOMvel() [2/2]

Vector3d OpenMD::StuntDouble::getCOMvel ( int  snapshotNo)
inline

Returns system Center of Mass velocity for stuntDouble frame from snapshot

Definition at line 452 of file StuntDouble.hpp.

References getCOMvel(), OpenMD::SnapshotManager::getSnapshot(), and snapshotMan_.

◆ getCOMw() [1/2]

Vector3d OpenMD::StuntDouble::getCOMw ( )
inline

Returns system Center of Mass angular momentum for stuntDouble frame from snapshot

Definition at line 435 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), and snapshotMan_.

Referenced by getCOMw().

◆ getCOMw() [2/2]

Vector3d OpenMD::StuntDouble::getCOMw ( int  snapshotNo)
inline

Returns system Center of Mass angular momentum for stuntDouble frame from snapshot

Definition at line 460 of file StuntDouble.hpp.

References getCOMw(), OpenMD::SnapshotManager::getSnapshot(), and snapshotMan_.

◆ getDensity() [1/2]

RealType OpenMD::StuntDouble::getDensity ( )
inline

Returns the current density of this stuntDouble

Returns
the density of this stuntDouble

Definition at line 1292 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DumpWriter::prepareSiteLine().

◆ getDensity() [2/2]

RealType OpenMD::StuntDouble::getDensity ( int  snapshotNo)
inline

Returns the density of this stuntDouble in specified snapshot

Returns
the density of this stuntDouble
Parameters
snapshotNo

Definition at line 1301 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getDipole() [1/2]

◆ getDipole() [2/2]

Vector3d OpenMD::StuntDouble::getDipole ( int  snapshotNo)
inline

Returns the dipole vector of this stuntDouble in specified snapshot

Returns
the dipole vector of this stuntDouble
Parameters
snapshotNo

Definition at line 594 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getElectricField() [1/2]

Vector3d OpenMD::StuntDouble::getElectricField ( )
inline

Returns the current electric field of this stuntDouble

Returns
the electric field of this stuntDouble

Definition at line 1131 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::FreqFlucCorrFunc::calcCorrVal(), OpenMD::FreqFlucCorrFunc::preCorrelate(), OpenMD::DumpWriter::prepareSiteLine(), and OpenMD::DefaultAtomVisitor::visit().

◆ getElectricField() [2/2]

Vector3d OpenMD::StuntDouble::getElectricField ( int  snapshotNo)
inline

Returns the electric field of this stuntDouble in specified snapshot

Returns
the electric field of this stuntDouble
Parameters
snapshotNo

Definition at line 1140 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getEuler() [1/2]

Vector3d OpenMD::StuntDouble::getEuler ( )
inline

Returns the current euler angles of this stuntDouble

Returns
the euler angles of this stuntDouble

Definition at line 530 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getEuler(), and OpenMD::PotentialEnergyObjectiveFunction::setInitialCoords().

◆ getEuler() [2/2]

Vector3d OpenMD::StuntDouble::getEuler ( int  snapshotNo)
inline

Returns the euler angles of this stuntDouble in specified snapshot.

Returns
the euler angles of this stuntDouble
Parameters
snapshotNo

Definition at line 539 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getFlucQFrc() [1/2]

◆ getFlucQFrc() [2/2]

RealType OpenMD::StuntDouble::getFlucQFrc ( int  snapshotNo)
inline

Returns the charge force of this stuntDouble in specified snapshot

Returns
the charge force of this stuntDouble
Parameters
snapshotNo

Definition at line 1060 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getFlucQPos() [1/2]

◆ getFlucQPos() [2/2]

RealType OpenMD::StuntDouble::getFlucQPos ( int  snapshotNo)
inline

Returns the fluctuating charge of this stuntDouble in specified snapshot

Returns
the fluctuating charge of this stuntDouble
Parameters
snapshotNo

Definition at line 900 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getFlucQVel() [1/2]

◆ getFlucQVel() [2/2]

RealType OpenMD::StuntDouble::getFlucQVel ( int  snapshotNo)
inline

Returns the charge velocity of this stuntDouble in specified snapshot

Returns
the charge velocity of this stuntDouble
Parameters
snapshotNo

Definition at line 980 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getFrc() [1/2]

◆ getFrc() [2/2]

Vector3d OpenMD::StuntDouble::getFrc ( int  snapshotNo)
inline

Returns the force of this stuntDouble in specified snapshot

Returns
the force of this stuntDouble
Parameters
snapshotNo

Definition at line 647 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getGlobalIndex()

int OpenMD::StuntDouble::getGlobalIndex ( )
inline

Returns the global index of this stuntDouble.

Returns
the global index of this stuntDouble

Definition at line 104 of file StuntDouble.hpp.

References globalIndex_.

Referenced by OpenMD::SimInfo::addInteractionPairs(), OpenMD::SelectionManager::addSelection(), OpenMD::SelectionEvaluator::allInstruction(), OpenMD::SelectionManager::clearSelection(), OpenMD::GofXyz::collectHistogram(), OpenMD::SelectionEvaluator::compareProperty(), OpenMD::HBondJump::computeFrame(), OpenMD::RCorrFuncZ::computeFrame(), OpenMD::MultipassCorrFunc< Mat3x3d >::computeFrame(), OpenMD::ParticleTimeCorrFunc::correlateFrames(), OpenMD::SelectionCorrFunc::correlateFrames(), OpenMD::DistanceFinder::DistanceFinder(), OpenMD::GCNSeq::doFrame(), OpenMD::RigidBody::getAtomPos(), OpenMD::RigidBody::getAtomRefCoor(), OpenMD::RigidBody::getAtomVel(), OpenMD::SimInfo::getGlobalAtomIndices(), OpenMD::ConstraintElem::getGlobalIndex(), OpenMD::HullFinder::HullFinder(), OpenMD::IndexFinder::init(), OpenMD::GofXyz::initializeHistogram(), OpenMD::SelectionManager::isSelected(), OpenMD::NameFinder::loadNames(), OpenMD::NameFinder::matchInternalIndex(), OpenMD::P2OrderParameter::process(), OpenMD::NitrileFrequencyMap::process(), OpenMD::BOPofR::process(), OpenMD::BondAngleDistribution::process(), OpenMD::pAngle::process(), OpenMD::CoordinationNumber::process(), OpenMD::TetrahedralityParamXYZ::process(), OpenMD::TetrahedralityParam::process(), OpenMD::TetrahedralityParamZ::process(), OpenMD::TetrahedralityParamDens::process(), OpenMD::BondOrderParameter::process(), OpenMD::SimInfo::removeInteractionPairs(), OpenMD::SelectionManager::SelectionManager(), OpenMD::SimCreator::setGlobalIndex(), OpenMD::SelectionManager::setSelection(), OpenMD::SelectionManager::toggleSelection(), OpenMD::TorForCorrFunc::validateSelection(), OpenMD::TorqueAutoCorrFunc::validateSelection(), OpenMD::ForTorCorrFunc::validateSelection(), OpenMD::MomAngMomCorrFunc::validateSelection(), OpenMD::ZConsVisitor::visit(), and OpenMD::ZConsVisitor::ZConsVisitor().

◆ getGlobalIntegrableObjectIndex()

◆ getGrad()

virtual std::vector<RealType> OpenMD::StuntDouble::getGrad ( )
pure virtual

Returns the gradient of this stuntDouble

Returns
the gradient of this stuntDouble

Implemented in OpenMD::RigidBody, OpenMD::DirectionalAtom, and OpenMD::Atom.

Referenced by addDensity(), OpenMD::PotentialEnergyObjectiveFunction::getGrad(), and OpenMD::ConstraintElem::getGrad().

◆ getI()

◆ getJ() [1/2]

◆ getJ() [2/2]

Vector3d OpenMD::StuntDouble::getJ ( int  snapshotNo)
inline

Returns the angular momentum of this stuntDouble in specified snapshot (body-fixed).

Returns
the angular momentum of this stuntDouble
Parameters
snapshotNo

Definition at line 383 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getLocalIndex()

int OpenMD::StuntDouble::getLocalIndex ( )
inline

Returns the local index of this stuntDouble

Returns
the local index of this stuntDouble

Definition at line 120 of file StuntDouble.hpp.

References localIndex_.

Referenced by OpenMD::SimInfo::getGlobalAtomIndices(), OpenMD::ConstraintElem::getLocalIndex(), and OpenMD::SimInfo::prepareTopology().

◆ getMass()

RealType OpenMD::StuntDouble::getMass ( )
inline

Returns the mass of this stuntDouble

Definition at line 1398 of file StuntDouble.hpp.

References mass_.

Referenced by OpenMD::RNEMD::collectData(), OpenMD::SelectionEvaluator::compareProperty(), OpenMD::AlphaHull::computeHull(), OpenMD::ConvexHull::computeHull(), OpenMD::MomAngMomCorrFunc::computeProperty1(), OpenMD::StressCorrFunc::correlateFrames(), OpenMD::ActionCorrFunc::correlateFrames(), OpenMD::MomentumCorrFunc::correlateFrames(), OpenMD::CenterOfMass::doFrame(), OpenMD::ContactAngle2::doFrame(), OpenMD::ContactAngle1::doFrame(), OpenMD::RNEMD::doNIVS(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::Molecule::getCom(), OpenMD::Molecule::getComVel(), OpenMD::Thermo::getHeatFlux(), OpenMD::ZconstraintForceManager::getHFOfFixedZMols(), OpenMD::Molecule::getMass(), OpenMD::ConstraintElem::getMass(), OpenMD::Thermo::getPressureTensor(), OpenMD::Thermo::getTranslationalKinetic(), OpenMD::DensityField::getValue(), OpenMD::ZconstraintForceManager::getZFOfFixedZMols(), OpenMD::LangevinHullDynamics::moveA(), OpenMD::LangevinDynamics::moveA(), OpenMD::NVE::moveA(), OpenMD::NPA::moveA(), OpenMD::NVT::moveA(), OpenMD::NPT::moveA(), OpenMD::LangevinHullDynamics::moveB(), OpenMD::LangevinDynamics::moveB(), OpenMD::NVE::moveB(), OpenMD::NPA::moveB(), OpenMD::NVT::moveB(), OpenMD::NPT::moveB(), OpenMD::LDForceManager::postCalculation(), OpenMD::EnergyCorrFunc::preCorrelate(), OpenMD::SimInfo::prepareTopology(), OpenMD::RNEMDZ::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::RestReader::readReferenceStructure(), OpenMD::CutoffGroup::updateCOM(), and OpenMD::Velocitizer::velocitize().

◆ getParticlePot() [1/2]

RealType OpenMD::StuntDouble::getParticlePot ( )
inline

Returns the current particlePot of this stuntDouble

Returns
the particlePot of this stuntDouble

Definition at line 807 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::Thermo::getHeatFlux(), OpenMD::EnergyCorrFunc::preCorrelate(), and OpenMD::DumpWriter::prepareSiteLine().

◆ getParticlePot() [2/2]

RealType OpenMD::StuntDouble::getParticlePot ( int  snapshotNo)
inline

Returns the particlePot of this stuntDouble in specified snapshot

Returns
the particlePot of this stuntDouble
Parameters
snapshotNo

Definition at line 817 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPos() [1/2]

Vector3d OpenMD::StuntDouble::getPos ( )
inline

Returns the current position of this stuntDouble

Returns
the position of this stuntDouble

Definition at line 213 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::UniformField::applyPerturbation(), OpenMD::UniformGradient::applyPerturbation(), OpenMD::ThetaCorrFunc::calcCorrVal(), OpenMD::DirectionalRCorrFunc::calcCorrVals(), OpenMD::GhostBend::calcForce(), OpenMD::GhostTorsion::calcForce(), OpenMD::RigidBody::calcForcesAndTorques(), OpenMD::RigidBody::calcForcesAndTorquesAndVirial(), OpenMD::RNEMD::collectData(), OpenMD::GofRAngle2::collectHistogram(), OpenMD::GofXyz::collectHistogram(), OpenMD::GofZ::collectHistogram(), OpenMD::Kirkwood::collectHistogram(), OpenMD::GofR::collectHistogram(), OpenMD::TwoDGofR::collectHistogram(), OpenMD::GofAngle2::collectHistogram(), OpenMD::GofRZ::collectHistogram(), OpenMD::GofRAngle::collectHistogram(), OpenMD::KirkwoodQuadrupoles::collectHistogram(), OpenMD::SelectionEvaluator::compareProperty(), OpenMD::HBondJump::computeFrame(), OpenMD::RCorrFunc::computeProperty1(), OpenMD::RCorrFuncZ::computeProperty1(), OpenMD::VCorrFuncR::computeProperty1(), OpenMD::RCorrFuncR::computeProperty1(), OpenMD::ActionCorrFunc::correlateFrames(), OpenMD::StressCorrFunc::correlateFrames(), OpenMD::COHZ::correlateFrames(), OpenMD::LegendreCorrFuncZ::correlateFrames(), OpenMD::MomentumCorrFunc::correlateFrames(), OpenMD::EnergyCorrFunc::correlateFrames(), OpenMD::BeadModel::createSingleBead(), OpenMD::CenterOfMass::doFrame(), OpenMD::ContactAngle2::doFrame(), OpenMD::GCNSeq::doFrame(), OpenMD::ContactAngle1::doFrame(), OpenMD::RNEMD::doNIVS(), OpenMD::RestraintForceManager::doRestraints(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::GofRTheta::evaluateAngle(), OpenMD::GofROmega::evaluateAngle(), OpenMD::DistanceFinder::find(), OpenMD::RigidBody::getAtomPos(), OpenMD::Thermo::getBoundingBox(), OpenMD::Molecule::getCom(), OpenMD::ConstraintElem::getPos(), OpenMD::Electrostatic::getSitePotentials(), OpenMD::Thermo::getSystemDipole(), OpenMD::Thermo::getSystemQuadrupole(), OpenMD::Thermo::getTaggedAtomPairDistance(), OpenMD::DipoleField::getValue(), OpenMD::GofXyz::initializeHistogram(), OpenMD::ShapeBuilder::internalCreateShape(), OpenMD::LDForceManager::LDForceManager(), main(), OpenMD::LangevinHullDynamics::moveA(), OpenMD::LangevinDynamics::moveA(), OpenMD::NVE::moveA(), OpenMD::NPA::moveA(), OpenMD::NVT::moveA(), OpenMD::NPT::moveA(), OpenMD::Molecule::moveCom(), OpenMD::DumpWriter::prepareDumpLine(), OpenMD::RippleOP::process(), OpenMD::MultipoleSum::process(), OpenMD::P2OrderParameter::process(), OpenMD::NitrileFrequencyMap::process(), OpenMD::AngleR::process(), OpenMD::RhoR::process(), OpenMD::BOPofR::process(), OpenMD::SurfaceDiffusion::process(), OpenMD::RhoZ::process(), OpenMD::BondAngleDistribution::process(), OpenMD::pAngle::process(), OpenMD::HBondGeometric::process(), OpenMD::CoordinationNumber::process(), OpenMD::Hxy::process(), OpenMD::TetrahedralityHBMatrix::process(), OpenMD::TetrahedralityParamXYZ::process(), OpenMD::TetrahedralityParam::process(), OpenMD::TetrahedralityParamZ::process(), OpenMD::TetrahedralityParamDens::process(), OpenMD::BondOrderParameter::process(), OpenMD::RNEMDZ::processFrame(), OpenMD::Field< Vector3d >::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::SpatialStatistics::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::Velocitizer::removeAngularDrift(), OpenMD::PotentialEnergyObjectiveFunction::setInitialCoords(), OpenMD::LipidTransVisitor::update(), OpenMD::RigidBody::updateAtoms(), OpenMD::CutoffGroup::updateCOM(), OpenMD::ReplacementVisitor::visit(), OpenMD::LipidHeadVisitor::visit(), OpenMD::DefaultAtomVisitor::visit(), OpenMD::RBCOMVisitor::visit(), and OpenMD::AnalyticalModel::writeBeads().

◆ getPos() [2/2]

Vector3d OpenMD::StuntDouble::getPos ( int  snapshotNo)
inline

Returns the position of this stuntDouble in specified snapshot

Returns
the position of this stuntDouble
Parameters
snapshotNo

Definition at line 222 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevA()

RotMat3x3d OpenMD::StuntDouble::getPrevA ( )
inline

Returns the previous rotation matrix of this stuntDouble

Returns
the rotation matrix of this stuntDouble

Definition at line 313 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevA().

◆ getPrevDensity()

RealType OpenMD::StuntDouble::getPrevDensity ( )
inline

Returns the previous density of this stuntDouble

Returns
the density of this stuntDouble

Definition at line 1284 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevDipole()

Vector3d OpenMD::StuntDouble::getPrevDipole ( )
inline

Returns the previous dipole vector of this stuntDouble

Returns
the dipole vector of this stuntDouble

Definition at line 576 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevDipole().

◆ getPrevElectricField()

Vector3d OpenMD::StuntDouble::getPrevElectricField ( )
inline

Returns the previous electric field of this stuntDouble

Returns
the electric field of this stuntDouble

Definition at line 1123 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevEuler()

Vector3d OpenMD::StuntDouble::getPrevEuler ( )
inline

Returns the previous euler angles of this stuntDouble

Returns
the euler angles of this stuntDouble

Definition at line 522 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevEuler().

◆ getPrevFlucQFrc()

RealType OpenMD::StuntDouble::getPrevFlucQFrc ( )
inline

Returns the previous charge force of this stuntDouble

Returns
the charge force of this stuntDouble

Definition at line 1043 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevFlucQPos()

RealType OpenMD::StuntDouble::getPrevFlucQPos ( )
inline

Returns the previous fluctuating charge of this stuntDouble

Returns
the fluctuating charge of this stuntDouble

Definition at line 883 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevFlucQVel()

RealType OpenMD::StuntDouble::getPrevFlucQVel ( )
inline

Returns the previous charge velocity of this stuntDouble

Returns
the charge velocity of this stuntDouble

Definition at line 963 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevFrc()

Vector3d OpenMD::StuntDouble::getPrevFrc ( )
inline

Returns the previous force of this stuntDouble

Returns
the force of this stuntDouble

Definition at line 629 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevFrc().

◆ getPrevJ()

Vector3d OpenMD::StuntDouble::getPrevJ ( )
inline

Returns the previous angular momentum of this stuntDouble (body-fixed).

Returns
the angular momentum of this stuntDouble

Definition at line 366 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevJ().

◆ getPrevParticlePot()

RealType OpenMD::StuntDouble::getPrevParticlePot ( )
inline

Returns the previous particlePot of this stuntDouble

Returns
the particlePot of this stuntDouble

Definition at line 799 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevPos()

Vector3d OpenMD::StuntDouble::getPrevPos ( )
inline

Returns the previous position of this stuntDouble

Returns
the position of this stuntDouble

Definition at line 205 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevPos().

◆ getPrevQ()

Quat4d OpenMD::StuntDouble::getPrevQ ( )
inline

Returns the previous quaternion of this stuntDouble

Returns
the quaternion of this stuntDouble

Definition at line 468 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevQ().

◆ getPrevQuadrupole()

Mat3x3d OpenMD::StuntDouble::getPrevQuadrupole ( )
inline

Returns the previous quadrupole tensor of this stuntDouble

Returns
the quadrupole tensor of this stuntDouble

Definition at line 603 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevQuadrupole().

◆ getPrevSitePotential()

RealType OpenMD::StuntDouble::getPrevSitePotential ( )
inline

Returns the previous site potential of this stuntDouble

Returns
the site potential of this stuntDouble

Definition at line 1205 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getPrevTrq()

Vector3d OpenMD::StuntDouble::getPrevTrq ( )
inline

Returns the previous torque of this stuntDouble

Returns
the torque of this stuntDouble

Definition at line 713 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevTrq().

◆ getPrevVel()

Vector3d OpenMD::StuntDouble::getPrevVel ( )
inline

Returns the previous velocity of this stuntDouble

Returns
the velocity of this stuntDouble

Definition at line 261 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getPrevVel().

◆ getProperties()

std::vector< GenericData * > OpenMD::StuntDouble::getProperties ( )

Returns all of the properties in PropertyMap

Returns
all of the properties in PropertyMap

Definition at line 91 of file StuntDouble.cpp.

References OpenMD::PropertyMap::getProperties(), and properties_.

Referenced by body2Lab(), and OpenMD::ConstraintElem::getProperties().

◆ getPropertyByName()

◆ getPropertyNames()

std::vector< std::string > OpenMD::StuntDouble::getPropertyNames ( )

Returns all names of properties

Returns
all names of properties

Definition at line 87 of file StuntDouble.cpp.

References OpenMD::PropertyMap::getPropertyNames(), and properties_.

Referenced by body2Lab(), and OpenMD::ConstraintElem::getPropertyNames().

◆ getQ() [1/2]

Quat4d OpenMD::StuntDouble::getQ ( )
inline

Returns the current quaternion of this stuntDouble

Returns
the quaternion of this stuntDouble

Definition at line 476 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::getQ(), and OpenMD::DumpWriter::prepareDumpLine().

◆ getQ() [2/2]

Quat4d OpenMD::StuntDouble::getQ ( int  snapshotNo)
inline

Returns the quaternion of this stuntDouble in specified snapshot

Returns
the quaternion of this stuntDouble
Parameters
snapshotNo

Definition at line 485 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getQuadrupole() [1/2]

Mat3x3d OpenMD::StuntDouble::getQuadrupole ( )
inline

◆ getQuadrupole() [2/2]

Mat3x3d OpenMD::StuntDouble::getQuadrupole ( int  snapshotNo)
inline

Returns the quadrupole tensor of this stuntDouble in specified snapshot

Returns
the quadrupole tensor of this stuntDouble
Parameters
snapshotNo

Definition at line 621 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getSitePotential() [1/2]

RealType OpenMD::StuntDouble::getSitePotential ( )
inline

Returns the current site potential of this stuntDouble

Returns
the site potential of this stuntDouble

Definition at line 1213 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DumpWriter::prepareSiteLine(), and OpenMD::NitrileFrequencyMap::process().

◆ getSitePotential() [2/2]

RealType OpenMD::StuntDouble::getSitePotential ( int  snapshotNo)
inline

Returns the site potential of this stuntDouble in specified snapshot

Returns
the site potential of this stuntDouble
Parameters
snapshotNo

Definition at line 1222 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getTrq() [1/2]

◆ getTrq() [2/2]

Vector3d OpenMD::StuntDouble::getTrq ( int  snapshotNo)
inline

Returns the torque of this stuntDouble in specified snapshot

Returns
the torque of this stuntDouble
Parameters
snapshotNo

Definition at line 731 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ getType()

◆ getVel() [1/2]

Vector3d OpenMD::StuntDouble::getVel ( )
inline

Returns the current velocity of this stuntDouble

Returns
the velocity of this stuntDouble

Definition at line 269 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::RNEMD::collectData(), OpenMD::AlphaHull::computeHull(), OpenMD::ConvexHull::computeHull(), OpenMD::VCorrFunc::computeProperty1(), OpenMD::MomAngMomCorrFunc::computeProperty1(), OpenMD::VCorrFuncZ::computeProperty1(), OpenMD::VCorrFuncR::computeProperty1(), OpenMD::StressCorrFunc::correlateFrames(), OpenMD::ActionCorrFunc::correlateFrames(), OpenMD::MomentumCorrFunc::correlateFrames(), OpenMD::RNEMD::doNIVS(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::RigidBody::getAtomVel(), OpenMD::Molecule::getComVel(), OpenMD::Thermo::getHeatFlux(), OpenMD::Thermo::getPressureTensor(), OpenMD::Thermo::getTranslationalKinetic(), OpenMD::VelocityField::getValue(), OpenMD::ConstraintElem::getVel(), main(), OpenMD::LangevinHullDynamics::moveA(), OpenMD::LangevinDynamics::moveA(), OpenMD::NVE::moveA(), OpenMD::NPA::moveA(), OpenMD::NVT::moveA(), OpenMD::NPT::moveA(), OpenMD::LangevinHullDynamics::moveB(), OpenMD::LangevinDynamics::moveB(), OpenMD::NVE::moveB(), OpenMD::NPA::moveB(), OpenMD::NVT::moveB(), OpenMD::NPT::moveB(), OpenMD::LDForceManager::postCalculation(), OpenMD::EnergyCorrFunc::preCorrelate(), OpenMD::DumpWriter::prepareDumpLine(), OpenMD::RNEMDZ::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::RNEMDRTheta::processFrame(), OpenMD::Velocitizer::removeAngularDrift(), OpenMD::Velocitizer::removeComDrift(), OpenMD::RigidBody::updateAtomVel(), OpenMD::CutoffGroup::updateCOM(), OpenMD::ReplacementVisitor::visit(), OpenMD::DefaultAtomVisitor::visit(), and OpenMD::ZconstraintForceManager::zeroVelocity().

◆ getVel() [2/2]

Vector3d OpenMD::StuntDouble::getVel ( int  snapshotNo)
inline

Returns the velocity of this stuntDouble in specified snapshot

Returns
the velocity of this stuntDouble
Parameters
snapshotNo

Definition at line 278 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ isAtom()

◆ isDirectional()

bool OpenMD::StuntDouble::isDirectional ( )
inline

Tests if this stuntDouble is a directional one.

Returns
true is this stuntDouble is a directional atom or a rigid body, return false otherwise

Definition at line 174 of file StuntDouble.hpp.

References isDirectionalAtom(), and isRigidBody().

Referenced by OpenMD::ThermoIntegrationForceManager::calcForces(), OpenMD::RigidBody::calcForcesAndTorques(), OpenMD::RigidBody::calcForcesAndTorquesAndVirial(), OpenMD::SimInfo::calcNdf(), OpenMD::SimInfo::calcNdfRaw(), OpenMD::RigidBody::calcRefCoords(), OpenMD::RNEMD::collectData(), OpenMD::GofRAngle2::collectHistogram(), OpenMD::GofAngle2::collectHistogram(), OpenMD::RNEMD::doNIVS(), OpenMD::RNEMD::doSwap(), OpenMD::RNEMD::doVSS(), OpenMD::GofRTheta::evaluateAngle(), OpenMD::GofROmega::evaluateAngle(), freeze(), OpenMD::Thermo::getHeatFlux(), OpenMD::Thermo::getRotationalKinetic(), OpenMD::ConstraintElem::isDirectional(), OpenMD::ConstraintElem::isDirectionalAtom(), main(), OpenMD::LangevinHullDynamics::moveA(), OpenMD::LangevinDynamics::moveA(), OpenMD::NVE::moveA(), OpenMD::NPA::moveA(), OpenMD::NVT::moveA(), OpenMD::NPT::moveA(), OpenMD::LangevinHullDynamics::moveB(), OpenMD::LangevinDynamics::moveB(), OpenMD::NVE::moveB(), OpenMD::NPA::moveB(), OpenMD::NVT::moveB(), OpenMD::NPT::moveB(), OpenMD::DumpReader::parseDumpLine(), OpenMD::RestReader::parseDumpLine(), OpenMD::MoLocator::placeMol(), OpenMD::LDForceManager::postCalculation(), OpenMD::DumpWriter::prepareDumpLine(), OpenMD::P2OrderParameter::process(), OpenMD::AngleR::process(), OpenMD::pAngle::process(), OpenMD::RNEMDZ::processFrame(), OpenMD::RNEMDR::processFrame(), OpenMD::RigidBody::setA(), OpenMD::PotentialEnergyObjectiveFunction::setCoor(), OpenMD::PotentialEnergyObjectiveFunction::setInitialCoords(), OpenMD::RigidBody::setPrevA(), OpenMD::RigidBody::updateAtoms(), OpenMD::TorqueAutoCorrFunc::validateSelection(), OpenMD::TorForCorrFunc::validateSelection(), OpenMD::ForTorCorrFunc::validateSelection(), OpenMD::MomAngMomCorrFunc::validateSelection(), and OpenMD::Velocitizer::velocitize().

◆ isDirectionalAtom()

bool OpenMD::StuntDouble::isDirectionalAtom ( )
inline

Tests if this stuntDouble is an directional atom

Returns
true if this stuntDouble is an directional atom, return false otherwise

Definition at line 158 of file StuntDouble.hpp.

References objType_, and otDAtom.

Referenced by OpenMD::ShapeBuilder::createShape(), OpenMD::DipoleField::getValue(), OpenMD::ShapeBuilder::internalCreateShape(), isDirectional(), OpenMD::LegendreCorrFunc::validateSelection(), OpenMD::LegendreCorrFuncZ::validateSelection(), and OpenMD::COHZ::validateSelection().

◆ isLinear()

bool OpenMD::StuntDouble::isLinear ( )
inline

◆ isRigidBody()

◆ lab2Body() [1/2]

◆ lab2Body() [2/2]

Vector3d OpenMD::StuntDouble::lab2Body ( const Vector3d v,
int  frame 
)
inline

Definition at line 1425 of file StuntDouble.hpp.

References getA().

◆ linearAxis()

int OpenMD::StuntDouble::linearAxis ( )
inline

◆ operator=()

StuntDouble& OpenMD::StuntDouble::operator= ( const StuntDouble sd)
protected

Referenced by body2Lab().

◆ removeProperty()

void OpenMD::StuntDouble::removeProperty ( const std::string &  propName)

Removes property from PropertyMap by name

Parameters
propNamethe name of property to be removed

Definition at line 79 of file StuntDouble.cpp.

References properties_, and OpenMD::PropertyMap::removeProperty().

Referenced by body2Lab(), OpenMD::PrepareVisitor::internalVisit(), and OpenMD::ConstraintElem::removeProperty().

◆ setA() [1/2]

virtual void OpenMD::StuntDouble::setA ( const RotMat3x3d a)
inlinevirtual

Sets the current rotation matrix of this stuntDouble

Parameters
anew rotation matrix

Reimplemented in OpenMD::RigidBody, and OpenMD::DirectionalAtom.

Definition at line 348 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DLM::doRotate(), main(), OpenMD::MoLocator::placeMol(), OpenMD::ConstraintElem::setA(), and setQ().

◆ setA() [2/2]

virtual void OpenMD::StuntDouble::setA ( const RotMat3x3d a,
int  snapshotNo 
)
inlinevirtual

Sets the rotation matrix of this stuntDouble in specified snapshot

Parameters
arotation matrix to be set
snapshotNo
See also
getA

Reimplemented in OpenMD::RigidBody, and OpenMD::DirectionalAtom.

Definition at line 358 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setDensity() [1/2]

void OpenMD::StuntDouble::setDensity ( RealType  dens)
inline

Sets the current density of this stuntDouble

Parameters
densnew density

Definition at line 1318 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DumpReader::parseDumpLine(), and OpenMD::DumpReader::parseSiteLine().

◆ setDensity() [2/2]

void OpenMD::StuntDouble::setDensity ( RealType  dens,
int  snapshotNo 
)
inline

Sets the density of this stuntDouble in specified snapshot

Parameters
densdensity to be set
snapshotNo
See also
getDensity

Definition at line 1328 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setElectricField() [1/2]

void OpenMD::StuntDouble::setElectricField ( const Vector3d eField)
inline

◆ setElectricField() [2/2]

void OpenMD::StuntDouble::setElectricField ( const Vector3d eField,
int  snapshotNo 
)
inline

Sets the electric field of this stuntDouble in specified snapshot

Parameters
eFieldelectric field to be set
snapshotNo
See also
getElectricField

Definition at line 1167 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setEuler() [1/2]

void OpenMD::StuntDouble::setEuler ( const Vector3d euler)
inline

Sets the current euler angles of this stuntDouble

Parameters
eulernew euler angles

Definition at line 557 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::PotentialEnergyObjectiveFunction::setCoor(), and OpenMD::ConstraintElem::setEuler().

◆ setEuler() [2/2]

void OpenMD::StuntDouble::setEuler ( const Vector3d euler,
int  snapshotNo 
)
inline

Sets the euler angles of this stuntDouble in specified snapshot

Parameters
eulereuler angles to be set
snapshotNo
Note
actual storage data is rotation matrix

Definition at line 568 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setFlucQFrc() [1/2]

void OpenMD::StuntDouble::setFlucQFrc ( RealType  cfrc)
inline

Sets the current charge force of this stuntDouble

Parameters
cfrcnew charge force

Definition at line 1077 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::FluctuatingChargeConstraints::applyConstraints(), OpenMD::DumpReader::parseDumpLine(), OpenMD::DumpReader::parseSiteLine(), and zeroForcesAndTorques().

◆ setFlucQFrc() [2/2]

void OpenMD::StuntDouble::setFlucQFrc ( RealType  cfrc,
int  snapshotNo 
)
inline

Sets the charge force of this stuntDouble in specified snapshot

Parameters
cfrccharge force to be set
snapshotNo
See also
getFlucQFrc

Definition at line 1087 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setFlucQPos() [1/2]

◆ setFlucQPos() [2/2]

void OpenMD::StuntDouble::setFlucQPos ( RealType  charge,
int  snapshotNo 
)
inline

Sets the fluctuating charge of this stuntDouble in specified snapshot

Parameters
chargefluctuating charge to be set
snapshotNo
See also
getFlucQPos

Definition at line 927 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setFlucQVel() [1/2]

◆ setFlucQVel() [2/2]

void OpenMD::StuntDouble::setFlucQVel ( RealType  cvel,
int  snapshotNo 
)
inline

Sets the charge velocity of this stuntDouble in specified snapshot

Parameters
cvelcharge velocity to be set
snapshotNo
See also
getFlucQVel

Definition at line 1007 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setFrc() [1/2]

void OpenMD::StuntDouble::setFrc ( const Vector3d frc)
inline

◆ setFrc() [2/2]

void OpenMD::StuntDouble::setFrc ( const Vector3d frc,
int  snapshotNo 
)
inline

Sets the force of this stuntDouble in specified snapshot

Parameters
frcforce to be set
snapshotNo
See also
getFrc

Definition at line 676 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setGlobalIndex()

void OpenMD::StuntDouble::setGlobalIndex ( int  index)
inline

Sets the global index of this stuntDouble.

Parameters
indexnew global index to be set

Definition at line 112 of file StuntDouble.hpp.

References globalIndex_.

Referenced by OpenMD::ConstraintElem::setGlobalIndex(), and OpenMD::SimCreator::setGlobalIndex().

◆ setGlobalIntegrableObjectIndex()

void OpenMD::StuntDouble::setGlobalIntegrableObjectIndex ( int  index)
inline

Definition at line 135 of file StuntDouble.hpp.

References globalIntegrableObjectIndex_.

◆ setJ() [1/2]

◆ setJ() [2/2]

void OpenMD::StuntDouble::setJ ( const Vector3d angMom,
int  snapshotNo 
)
inline

Sets the angular momentum of this stuntDouble in specified snapshot(body-fixed).

Parameters
angMomangular momentum to be set
snapshotNo
See also
getJ

Definition at line 410 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setLocalIndex()

void OpenMD::StuntDouble::setLocalIndex ( int  index)
inline

Sets the local index of this stuntDouble

Parameters
indexnew index to be set

Definition at line 128 of file StuntDouble.hpp.

References localIndex_.

Referenced by OpenMD::MoleculeCreator::createAtom(), OpenMD::MoleculeCreator::createRigidBody(), and OpenMD::ConstraintElem::setLocalIndex().

◆ setMass()

void OpenMD::StuntDouble::setMass ( RealType  mass)
inline

Sets the mass of this stuntdoulbe

Parameters
massthe mass to be set

Definition at line 1406 of file StuntDouble.hpp.

References getType(), and mass_.

Referenced by OpenMD::ConstraintElem::setMass().

◆ setParticlePot() [1/2]

void OpenMD::StuntDouble::setParticlePot ( const RealType &  particlePot)
inline

Sets the current particlePot of this stuntDouble

Parameters
particlePotnew particlePot

Definition at line 835 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DumpReader::parseDumpLine(), OpenMD::DumpReader::parseSiteLine(), and zeroForcesAndTorques().

◆ setParticlePot() [2/2]

void OpenMD::StuntDouble::setParticlePot ( const RealType &  particlePot,
int  snapshotNo 
)
inline

Sets the particlePot of this stuntDouble in specified snapshot

Parameters
particlePotparticlePot to be set
snapshotNo
See also
getParticlePot

Definition at line 846 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPos() [1/2]

◆ setPos() [2/2]

void OpenMD::StuntDouble::setPos ( const Vector3d pos,
int  snapshotNo 
)
inline

Sets the position of this stuntDouble in specified snapshot

Parameters
posposition to be set
snapshotNo
See also
getPos

Definition at line 251 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevA()

virtual void OpenMD::StuntDouble::setPrevA ( const RotMat3x3d a)
inlinevirtual

Sets the previous rotation matrix of this stuntDouble

Parameters
anew rotation matrix
See also
getA

Reimplemented in OpenMD::RigidBody, and OpenMD::DirectionalAtom.

Definition at line 340 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevA(), and setPrevQ().

◆ setPrevDensity()

void OpenMD::StuntDouble::setPrevDensity ( RealType  dens)
inline

Sets the previous density of this stuntDouble

Parameters
densnew density
See also
getDensity

Definition at line 1310 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevElectricField()

void OpenMD::StuntDouble::setPrevElectricField ( const Vector3d eField)
inline

Sets the previous electric field of this stuntDouble

Parameters
eFieldnew electric field
See also
getElectricField

Definition at line 1149 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevEuler()

void OpenMD::StuntDouble::setPrevEuler ( const Vector3d euler)
inline

Sets the previous euler angles of this stuntDouble.

Parameters
eulernew euler angles
See also
getEuler
Note
actual storage data is rotation matrix

Definition at line 549 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevEuler().

◆ setPrevFlucQFrc()

void OpenMD::StuntDouble::setPrevFlucQFrc ( RealType  cfrc)
inline

Sets the previous charge force of this stuntDouble

Parameters
cfrcnew charge force
See also
getFlucQFrc

Definition at line 1069 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevFlucQPos()

void OpenMD::StuntDouble::setPrevFlucQPos ( RealType  charge)
inline

Sets the previous fluctuating charge of this stuntDouble

Parameters
chargenew fluctuating charge
See also
getFlucQPos

Definition at line 909 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevFlucQVel()

void OpenMD::StuntDouble::setPrevFlucQVel ( RealType  cvel)
inline

Sets the previous charge velocity of this stuntDouble

Parameters
cvelnew charge velocity
See also
getFlucQVel

Definition at line 989 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevFrc()

void OpenMD::StuntDouble::setPrevFrc ( const Vector3d frc)
inline

Sets the previous force of this stuntDouble

Parameters
frcnew force
See also
getFrc

Definition at line 657 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevFrc().

◆ setPrevJ()

void OpenMD::StuntDouble::setPrevJ ( const Vector3d angMom)
inline

Sets the previous angular momentum of this stuntDouble (body-fixed).

Parameters
angMomnew angular momentum
See also
getJ

Definition at line 392 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevJ().

◆ setPrevParticlePot()

void OpenMD::StuntDouble::setPrevParticlePot ( const RealType &  particlePot)
inline

Sets the previous particlePot of this stuntDouble

Parameters
particlePotnew particlePot
See also
getParticlePot

Definition at line 827 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevPos()

void OpenMD::StuntDouble::setPrevPos ( const Vector3d pos)
inline

Sets the previous position of this stuntDouble

Parameters
posnew position
See also
getPos

Definition at line 231 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevPos().

◆ setPrevQ()

void OpenMD::StuntDouble::setPrevQ ( const Quat4d q)
inline

Sets the previous quaternion of this stuntDouble

Parameters
qnew quaternion
Note
actual storage data is rotation matrix

Definition at line 494 of file StuntDouble.hpp.

References setPrevA().

Referenced by OpenMD::ConstraintElem::setPrevQ().

◆ setPrevSitePotential()

void OpenMD::StuntDouble::setPrevSitePotential ( RealType  spot)
inline

Sets the previous site potential of this stuntDouble

Parameters
spotnew site potential
See also
getSitePotential

Definition at line 1231 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setPrevTrq()

void OpenMD::StuntDouble::setPrevTrq ( const Vector3d trq)
inline

Sets the previous torque of this stuntDouble

Parameters
trqnew torque
See also
getTrq

Definition at line 741 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevTrq().

◆ setPrevVel()

void OpenMD::StuntDouble::setPrevVel ( const Vector3d vel)
inline

Sets the previous velocity of this stuntDouble

Parameters
velnew velocity
See also
getVel

Definition at line 287 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getPrevSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::ConstraintElem::setPrevVel().

◆ setQ() [1/2]

void OpenMD::StuntDouble::setQ ( const Quat4d q)
inline

Sets the current quaternion of this stuntDouble

Parameters
qnew quaternion
Note
actual storage data is rotation matrix

Definition at line 503 of file StuntDouble.hpp.

References setA().

Referenced by OpenMD::DumpReader::parseDumpLine(), and OpenMD::ConstraintElem::setQ().

◆ setQ() [2/2]

void OpenMD::StuntDouble::setQ ( const Quat4d q,
int  snapshotNo 
)
inline

Sets the quaternion of this stuntDouble in specified snapshot

Parameters
qquaternion to be set
snapshotNo
Note
actual storage data is rotation matrix

Definition at line 514 of file StuntDouble.hpp.

References setA().

◆ setSitePotential() [1/2]

void OpenMD::StuntDouble::setSitePotential ( RealType  spot)
inline

Sets the current site potential of this stuntDouble

Parameters
spotnew site potential

Definition at line 1239 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getCurrentSnapshot(), localIndex_, snapshotMan_, and storage_.

Referenced by OpenMD::DumpReader::parseDumpLine(), and OpenMD::DumpReader::parseSiteLine().

◆ setSitePotential() [2/2]

void OpenMD::StuntDouble::setSitePotential ( RealType  spot,
int  snapshotNo 
)
inline

Sets the site potential of this stuntDouble in specified snapshot

Parameters
spotsite potential to be set
snapshotNo
See also
getSitePotential

Definition at line 1249 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setSnapshotManager()

void OpenMD::StuntDouble::setSnapshotManager ( SnapshotManager sman)
inline

Sets the Snapshot Manager of this stuntDouble

Definition at line 142 of file StuntDouble.hpp.

References snapshotMan_.

Referenced by OpenMD::ConstraintElem::setSnapshotManager(), and OpenMD::SimInfo::setSnapshotManager().

◆ setTrq() [1/2]

void OpenMD::StuntDouble::setTrq ( const Vector3d trq)
inline

◆ setTrq() [2/2]

void OpenMD::StuntDouble::setTrq ( const Vector3d trq,
int  snapshotNo 
)
inline

Sets the torque of this stuntDouble in specified snapshot

Parameters
trqtorque to be set
snapshotNo
See also
getTrq

Definition at line 760 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ setType()

virtual void OpenMD::StuntDouble::setType ( const std::string &  name)
inlinevirtual

Sets the name of this stuntDouble

Reimplemented in OpenMD::RigidBody.

Definition at line 1414 of file StuntDouble.hpp.

Referenced by OpenMD::ConstraintElem::setType().

◆ setVel() [1/2]

◆ setVel() [2/2]

void OpenMD::StuntDouble::setVel ( const Vector3d vel,
int  snapshotNo 
)
inline

Sets the velocity of this stuntDouble in specified snapshot

Parameters
velvelocity to be set
snapshotNo
See also
getVel

Definition at line 305 of file StuntDouble.hpp.

References OpenMD::SnapshotManager::getSnapshot(), localIndex_, snapshotMan_, and storage_.

◆ zeroForcesAndTorques()

Member Data Documentation

◆ globalIndex_

int OpenMD::StuntDouble::globalIndex_
protected

Definition at line 1509 of file StuntDouble.hpp.

Referenced by getGlobalIndex(), and setGlobalIndex().

◆ globalIntegrableObjectIndex_

int OpenMD::StuntDouble::globalIntegrableObjectIndex_
protected

◆ linear_

bool OpenMD::StuntDouble::linear_
protected

◆ linearAxis_

int OpenMD::StuntDouble::linearAxis_
protected

◆ localIndex_

int OpenMD::StuntDouble::localIndex_
protected

◆ mass_

RealType OpenMD::StuntDouble::mass_
protected

◆ objType_

ObjectType OpenMD::StuntDouble::objType_
protected

◆ properties_

PropertyMap OpenMD::StuntDouble::properties_
private

◆ snapshotMan_

SnapshotManager* OpenMD::StuntDouble::snapshotMan_
protected

Definition at line 1503 of file StuntDouble.hpp.

Referenced by addDensity(), addElectricField(), addFlucQFrc(), addFlucQPos(), addFlucQVel(), addFrc(), addParticlePot(), addPrevDensity(), addPrevEelectricField(), addPrevFlucQFrc(), addPrevFlucQPos(), addPrevFlucQVel(), addPrevFrc(), addPrevParticlePot(), addPrevSitePotential(), addPrevTrq(), addSitePotential(), addTrq(), OpenMD::RigidBody::calcForcesAndTorques(), OpenMD::RigidBody::calcForcesAndTorquesAndVirial(), getA(), getCOM(), getCOMvel(), getCOMw(), getDensity(), getDipole(), getElectricField(), getEuler(), getFlucQFrc(), getFlucQPos(), getFlucQVel(), getFrc(), getJ(), getParticlePot(), getPos(), getPrevA(), getPrevDensity(), getPrevDipole(), getPrevElectricField(), getPrevEuler(), getPrevFlucQFrc(), getPrevFlucQPos(), getPrevFlucQVel(), getPrevFrc(), getPrevJ(), getPrevParticlePot(), getPrevPos(), getPrevQ(), getPrevQuadrupole(), getPrevSitePotential(), getPrevTrq(), getPrevVel(), getQ(), getQuadrupole(), getSitePotential(), getTrq(), getVel(), OpenMD::DirectionalAtom::setA(), OpenMD::RigidBody::setA(), setA(), setDensity(), setElectricField(), setEuler(), setFlucQFrc(), setFlucQPos(), setFlucQVel(), setFrc(), setJ(), setParticlePot(), setPos(), OpenMD::DirectionalAtom::setPrevA(), OpenMD::RigidBody::setPrevA(), setPrevA(), setPrevDensity(), setPrevElectricField(), setPrevEuler(), setPrevFlucQFrc(), setPrevFlucQPos(), setPrevFlucQVel(), setPrevFrc(), setPrevJ(), setPrevParticlePot(), setPrevPos(), setPrevSitePotential(), setPrevTrq(), setPrevVel(), setSitePotential(), setSnapshotManager(), setTrq(), setVel(), and zeroForcesAndTorques().

◆ storage_

DataStoragePointer OpenMD::StuntDouble::storage_
protected

Definition at line 1502 of file StuntDouble.hpp.

Referenced by addDensity(), addElectricField(), addFlucQFrc(), addFlucQPos(), addFlucQVel(), addFrc(), addParticlePot(), addPrevDensity(), addPrevEelectricField(), addPrevFlucQFrc(), addPrevFlucQPos(), addPrevFlucQVel(), addPrevFrc(), addPrevParticlePot(), addPrevSitePotential(), addPrevTrq(), addSitePotential(), addTrq(), OpenMD::RigidBody::calcForcesAndTorques(), OpenMD::RigidBody::calcForcesAndTorquesAndVirial(), getA(), getDensity(), getDipole(), getElectricField(), getEuler(), getFlucQFrc(), getFlucQPos(), getFlucQVel(), getFrc(), getJ(), getParticlePot(), getPos(), getPrevA(), getPrevDensity(), getPrevDipole(), getPrevElectricField(), getPrevEuler(), getPrevFlucQFrc(), getPrevFlucQPos(), getPrevFlucQVel(), getPrevFrc(), getPrevJ(), getPrevParticlePot(), getPrevPos(), getPrevQ(), getPrevQuadrupole(), getPrevSitePotential(), getPrevTrq(), getPrevVel(), getQ(), getQuadrupole(), getSitePotential(), getTrq(), getVel(), OpenMD::DirectionalAtom::setA(), OpenMD::RigidBody::setA(), setA(), setDensity(), setElectricField(), setEuler(), setFlucQFrc(), setFlucQPos(), setFlucQVel(), setFrc(), setJ(), setParticlePot(), setPos(), OpenMD::DirectionalAtom::setPrevA(), OpenMD::RigidBody::setPrevA(), setPrevA(), setPrevDensity(), setPrevElectricField(), setPrevEuler(), setPrevFlucQFrc(), setPrevFlucQPos(), setPrevFlucQVel(), setPrevFrc(), setPrevJ(), setPrevParticlePot(), setPrevPos(), setPrevSitePotential(), setPrevTrq(), setPrevVel(), setSitePotential(), setTrq(), setVel(), and zeroForcesAndTorques().


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