OpenMD::Atom Class Reference

Inheritance diagram for OpenMD::Atom:

Public Member Functions
	Atom (AtomType *at)
virtual std::string	getType ()
	Returns the name of this stuntDouble.
virtual Mat3x3d	getI ()
	Returns the inertia tensor of this stuntdouble.
virtual std::vector< RealType >	getGrad ()
	Returns the gradient of this stuntdouble.
virtual void	accept (BaseVisitor *v)
AtomType *	getAtomType ()
	Returns the AtomType of this Atom.
bool	isCharge ()
bool	isDirectional ()
bool	isDipole ()
bool	isMultipole ()
bool	isGayBerne ()
bool	isSticky ()
bool	isShape ()
bool	isMetal ()
bool	isFluctuatingCharge ()
int	getIdent ()
RealType	getChargeMass ()
void	setChargeMass (RealType cm)
void	setHybridization (HybridizationType what)
	sets our hybridization
HybridizationType	getHybridization () const
	returns our hybridization
	Atom (AtomType *at)
virtual std::string	getType ()
	Returns the name of this stuntDouble.
virtual Mat3x3d	getI ()
	Returns the inertia tensor of this stuntdouble.
virtual std::vector< RealType >	getGrad ()
	Returns the gradient of this stuntdouble.
virtual void	accept (BaseVisitor *v)
AtomType *	getAtomType ()
	Returns the AtomType of this Atom.
bool	isCharge ()
bool	isDirectional ()
bool	isDipole ()
bool	isMultipole ()
bool	isGayBerne ()
bool	isSticky ()
bool	isShape ()
bool	isMetal ()
bool	isFluctuatingCharge ()
int	getIdent ()
RealType	getChargeMass ()
void	setChargeMass (RealType cm)
Public Member Functions inherited from OpenMD::StuntDouble
int	getGlobalIndex ()
	Returns the global index of this stuntDouble.
void	setGlobalIndex (int index)
	Sets the global index of this stuntDouble.
int	getLocalIndex ()
	Returns the local index of this stuntDouble.
void	setLocalIndex (int index)
	Sets the local index of this stuntDouble.
int	getGlobalIntegrableObjectIndex ()
void	setGlobalIntegrableObjectIndex (int index)
void	setSnapshotManager (SnapshotManager *sman)
	Sets the Snapshot Manager of this stuntDouble.
bool	isAtom ()
	Tests if this stuntDouble is an atom.
bool	isDirectionalAtom ()
	Tests if this stuntDouble is an directional atom.
bool	isRigidBody ()
	Tests if this stuntDouble is a rigid body.
bool	isDirectional ()
	Tests if this stuntDouble is a directional one.
int	freeze ()
	Freezes out all velocity, angular velocity, forces and torques on this StuntDouble.
Vector3d	getPrevPos ()
	Returns the previous position of this stuntDouble.
Vector3d	getPos ()
	Returns the current position of this stuntDouble.
Vector3d	getPos (int snapshotNo)
	Returns the position of this stuntDouble in specified snapshot.
void	setPrevPos (const Vector3d &pos)
	Sets the previous position of this stuntDouble.
void	setPos (const Vector3d &pos)
	Sets the current position of this stuntDouble.
void	setPos (const Vector3d &pos, int snapshotNo)
	Sets the position of this stuntDouble in specified snapshot.
Vector3d	getPrevVel ()
	Returns the previous velocity of this stuntDouble.
Vector3d	getVel ()
	Returns the current velocity of this stuntDouble.
Vector3d	getVel (int snapshotNo)
	Returns the velocity of this stuntDouble in specified snapshot.
Vector3d	getVel (Snapshot *snapshot)
void	setPrevVel (const Vector3d &vel)
	Sets the previous velocity of this stuntDouble.
void	setVel (const Vector3d &vel)
	Sets the current velocity of this stuntDouble.
void	setVel (const Vector3d &vel, int snapshotNo)
	Sets the velocity of this stuntDouble in specified snapshot.
RotMat3x3d	getPrevA ()
	Returns the previous rotation matrix of this stuntDouble.
RotMat3x3d	getA ()
	Returns the current rotation matrix of this stuntDouble.
RotMat3x3d	getA (int snapshotNo)
	Returns the rotation matrix of this stuntDouble in specified snapshot.
virtual void	setPrevA (const RotMat3x3d &a)
	Sets the previous rotation matrix of this stuntDouble.
virtual void	setA (const RotMat3x3d &a)
	Sets the current rotation matrix of this stuntDouble.
virtual void	setA (const RotMat3x3d &a, int snapshotNo)
	Sets the rotation matrix of this stuntDouble in specified snapshot.
Vector3d	getPrevJ ()
	Returns the previous angular momentum of this stuntDouble (body-fixed).
Vector3d	getJ ()
	Returns the current angular momentum of this stuntDouble (body -fixed).
Vector3d	getJ (int snapshotNo)
	Returns the angular momentum of this stuntDouble in specified snapshot (body-fixed).
void	setPrevJ (const Vector3d &angMom)
	Sets the previous angular momentum of this stuntDouble (body-fixed).
void	setJ (const Vector3d &angMom)
	Sets the current angular momentum of this stuntDouble (body-fixed).
void	setJ (const Vector3d &angMom, int snapshotNo)
	Sets the angular momentum of this stuntDouble in specified snapshot(body-fixed).
Vector3d	getCOM ()
	Returns system Center of Mass for stuntDouble frame from snapshot.
Vector3d	getCOMvel ()
	Returns system Center of Mass velocity for stuntDouble frame from snapshot.
Vector3d	getCOMw ()
	Returns system Center of Mass angular momentum for stuntDouble frame from snapshot.
Vector3d	getCOM (int snapshotNo)
	Returns system Center of Mass for stuntDouble frame from snapshot.
Vector3d	getCOMvel (int snapshotNo)
	Returns system Center of Mass velocity for stuntDouble frame from snapshot.
Vector3d	getCOMw (int snapshotNo)
	Returns system Center of Mass angular momentum for stuntDouble frame from snapshot.
Quat4d	getPrevQ ()
	Returns the previous quaternion of this stuntDouble.
Quat4d	getQ ()
	Returns the current quaternion of this stuntDouble.
Quat4d	getQ (int snapshotNo)
	Returns the quaternion of this stuntDouble in specified snapshot.
void	setPrevQ (const Quat4d &q)
	Sets the previous quaternion of this stuntDouble.
void	setQ (const Quat4d &q)
	Sets the current quaternion of this stuntDouble.
void	setQ (const Quat4d &q, int snapshotNo)
	Sets the quaternion of this stuntDouble in specified snapshot.
Vector3d	getPrevEuler ()
	Returns the previous euler angles of this stuntDouble.
Vector3d	getEuler ()
	Returns the current euler angles of this stuntDouble.
Vector3d	getEuler (int snapshotNo)
	Returns the euler angles of this stuntDouble in specified snapshot.
void	setPrevEuler (const Vector3d &euler)
	Sets the previous euler angles of this stuntDouble.
void	setEuler (const Vector3d &euler)
	Sets the current euler angles of this stuntDouble.
void	setEuler (const Vector3d &euler, int snapshotNo)
	Sets the euler angles of this stuntDouble in specified snapshot.
Vector3d	getPrevDipole ()
	Returns the previous dipole vector of this stuntDouble.
Vector3d	getDipole ()
	Returns the current dipole vector of this stuntDouble.
Vector3d	getDipole (int snapshotNo)
	Returns the dipole vector of this stuntDouble in specified snapshot.
Mat3x3d	getPrevQuadrupole ()
	Returns the previous quadrupole tensor of this stuntDouble.
Mat3x3d	getQuadrupole ()
	Returns the current quadrupole tensor of this stuntDouble.
Mat3x3d	getQuadrupole (int snapshotNo)
	Returns the quadrupole tensor of this stuntDouble in specified snapshot.
Vector3d	getPrevFrc ()
	Returns the previous force of this stuntDouble.
Vector3d	getFrc ()
	Returns the current force of this stuntDouble.
Vector3d	getFrc (int snapshotNo)
	Returns the force of this stuntDouble in specified snapshot.
void	setPrevFrc (const Vector3d &frc)
	Sets the previous force of this stuntDouble.
void	setFrc (const Vector3d &frc)
	Sets the current force of this stuntDouble.
void	setFrc (const Vector3d &frc, int snapshotNo)
	Sets the force of this stuntDouble in specified snapshot.
void	addPrevFrc (const Vector3d &frc)
	Adds force into the previous force of this stuntDouble.
void	addFrc (const Vector3d &frc)
	Adds force into the current force of this stuntDouble.
void	addFrc (const Vector3d &frc, int snapshotNo)
	Adds force into the force of this stuntDouble in specified snapshot.
Vector3d	getPrevTrq ()
	Returns the previous torque of this stuntDouble.
Vector3d	getTrq ()
	Returns the current torque of this stuntDouble.
Vector3d	getTrq (int snapshotNo)
	Returns the torque of this stuntDouble in specified snapshot.
void	setPrevTrq (const Vector3d &trq)
	Sets the previous torque of this stuntDouble.
void	setTrq (const Vector3d &trq)
	Sets the current torque of this stuntDouble.
void	setTrq (const Vector3d &trq, int snapshotNo)
	Sets the torque of this stuntDouble in specified snapshot.
void	addPrevTrq (const Vector3d &trq)
	Adds torque into the previous torque of this stuntDouble.
void	addTrq (const Vector3d &trq)
	Adds torque into the current torque of this stuntDouble.
void	addTrq (const Vector3d &trq, int snapshotNo)
	Adds torque into the torque of this stuntDouble in specified snapshot.
RealType	getPrevParticlePot ()
	Returns the previous particlePot of this stuntDouble.
RealType	getParticlePot ()
	Returns the current particlePot of this stuntDouble.
RealType	getParticlePot (int snapshotNo)
	Returns the particlePot of this stuntDouble in specified snapshot.
void	setPrevParticlePot (const RealType &particlePot)
	Sets the previous particlePot of this stuntDouble.
void	setParticlePot (const RealType &particlePot)
	Sets the current particlePot of this stuntDouble.
void	setParticlePot (const RealType &particlePot, int snapshotNo)
	Sets the particlePot of this stuntDouble in specified snapshot.
void	addPrevParticlePot (const RealType &particlePot)
	Adds particlePot into the previous particlePot of this stuntDouble.
void	addParticlePot (const RealType &particlePot)
	Adds particlePot into the current particlePot of this stuntDouble.
void	addParticlePot (const RealType &particlePot, int snapshotNo)
	Adds particlePot into the particlePot of this stuntDouble in specified snapshot.
RealType	getPrevFlucQPos ()
	Returns the previous fluctuating charge of this stuntDouble.
RealType	getFlucQPos ()
	Returns the current fluctuating charge of this stuntDouble.
RealType	getFlucQPos (int snapshotNo)
	Returns the fluctuating charge of this stuntDouble in specified snapshot.
void	setPrevFlucQPos (RealType charge)
	Sets the previous fluctuating charge of this stuntDouble.
void	setFlucQPos (RealType charge)
	Sets the current fluctuating charge of this stuntDouble.
void	setFlucQPos (RealType charge, int snapshotNo)
	Sets the fluctuating charge of this stuntDouble in specified snapshot.
void	addPrevFlucQPos (RealType charge)
	Adds fluctuating charge into the previous fluctuating charge of this stuntDouble.
void	addFlucQPos (RealType charge)
	Adds fluctuating charge into the current fluctuating charge of this stuntDouble.
void	addFlucQPos (RealType charge, int snapshotNo)
	Adds fluctuating charge into the fluctuating charge of this stuntDouble in specified snapshot.
RealType	getPrevFlucQVel ()
	Returns the previous charge velocity of this stuntDouble.
RealType	getFlucQVel ()
	Returns the current charge velocity of this stuntDouble.
RealType	getFlucQVel (int snapshotNo)
	Returns the charge velocity of this stuntDouble in specified snapshot.
void	setPrevFlucQVel (RealType cvel)
	Sets the previous charge velocity of this stuntDouble.
void	setFlucQVel (RealType cvel)
	Sets the current charge velocity of this stuntDouble.
void	setFlucQVel (RealType cvel, int snapshotNo)
	Sets the charge velocity of this stuntDouble in specified snapshot.
void	addPrevFlucQVel (RealType cvel)
	Adds charge velocity into the previous charge velocity of this stuntDouble.
void	addFlucQVel (RealType cvel)
	Adds charge velocity into the current charge velocity of this stuntDouble.
void	addFlucQVel (RealType cvel, int snapshotNo)
	Adds charge velocity into the charge velocity of this stuntDouble in specified snapshot.
RealType	getPrevFlucQFrc ()
	Returns the previous charge force of this stuntDouble.
RealType	getFlucQFrc ()
	Returns the current charge force of this stuntDouble.
RealType	getFlucQFrc (int snapshotNo)
	Returns the charge force of this stuntDouble in specified snapshot.
void	setPrevFlucQFrc (RealType cfrc)
	Sets the previous charge force of this stuntDouble.
void	setFlucQFrc (RealType cfrc)
	Sets the current charge force of this stuntDouble.
void	setFlucQFrc (RealType cfrc, int snapshotNo)
	Sets the charge force of this stuntDouble in specified snapshot.
void	addPrevFlucQFrc (RealType cfrc)
	Adds charge force into the previous charge force of this stuntDouble.
void	addFlucQFrc (RealType cfrc)
	Adds charge force into the current charge force of this stuntDouble.
void	addFlucQFrc (RealType cfrc, int snapshotNo)
	Adds charge force into the charge force of this stuntDouble in specified snapshot.
Vector3d	getPrevElectricField ()
	Returns the previous electric field of this stuntDouble.
Vector3d	getElectricField ()
	Returns the current electric field of this stuntDouble.
Vector3d	getElectricField (int snapshotNo)
	Returns the electric field of this stuntDouble in specified snapshot.
void	setPrevElectricField (const Vector3d &eField)
	Sets the previous electric field of this stuntDouble.
void	setElectricField (const Vector3d &eField)
	Sets the current electric field of this stuntDouble.
void	setElectricField (const Vector3d &eField, int snapshotNo)
	Sets the electric field of this stuntDouble in specified snapshot.
void	addPrevElectricField (const Vector3d &eField)
	Adds electric field into the previous electric field of this stuntDouble.
void	addElectricField (const Vector3d &eField)
	Adds electric field into the current electric field of this stuntDouble.
void	addElectricField (const Vector3d &eField, int snapshotNo)
	Adds electric field into the electric field of this stuntDouble in specified snapshot.
RealType	getPrevSitePotential ()
	Returns the previous site potential of this stuntDouble.
RealType	getSitePotential ()
	Returns the current site potential of this stuntDouble.
RealType	getSitePotential (int snapshotNo)
	Returns the site potential of this stuntDouble in specified snapshot.
void	setPrevSitePotential (RealType spot)
	Sets the previous site potential of this stuntDouble.
void	setSitePotential (RealType spot)
	Sets the current site potential of this stuntDouble.
void	setSitePotential (RealType spot, int snapshotNo)
	Sets the site potential of this stuntDouble in specified snapshot.
void	addPrevSitePotential (RealType spot)
	Adds site potential into the previous charge force of this stuntDouble.
void	addSitePotential (RealType spot)
	Adds site potential into the current charge force of this stuntDouble.
void	addSitePotential (RealType spot, int snapshotNo)
	Adds site potential into the site potential of this stuntDouble in specified snapshot.
RealType	getPrevDensity ()
	Returns the previous density of this stuntDouble.
RealType	getDensity ()
	Returns the current density of this stuntDouble.
RealType	getDensity (int snapshotNo)
	Returns the density of this stuntDouble in specified snapshot.
void	setPrevDensity (RealType dens)
	Sets the previous density of this stuntDouble.
void	setDensity (RealType dens)
	Sets the current density of this stuntDouble.
void	setDensity (RealType dens, int snapshotNo)
	Sets the density of this stuntDouble in specified snapshot.
void	addPrevDensity (RealType dens)
	Adds density into the previous charge force of this stuntDouble.
void	addDensity (RealType dens)
	Adds density into the current charge force of this stuntDouble.
void	addDensity (RealType dens, int snapshotNo)
	Adds density into the density of this stuntDouble in specified snapshot.
void	zeroForcesAndTorques ()
	Set the properties of this stuntDouble to zero.
void	combineForcesAndTorques (Snapshot *snapA, Snapshot *snapB, RealType multA, RealType multB)
	Linearly combines the properties from two different snapshots.
bool	isLinear ()
	Tests the if this stuntDouble is a linear rigidbody.
int	linearAxis ()
	Returns the linear axis of the rigidbody, atom and directional atom will always return -1.
RealType	getMass ()
	Returns the mass of this stuntDouble.
void	setMass (RealType mass)
	Sets the mass of this stuntdoulbe.
virtual void	setType (const std::string &)
	Sets the name of this stuntDouble.
Vector3d	lab2Body (const Vector3d &v)
	Converts a lab fixed vector to a body fixed vector.
Vector3d	lab2Body (const Vector3d &v, int frame)
Vector3d	body2Lab (const Vector3d &v)
	Converts a body fixed vector to a lab fixed vector.
Vector3d	body2Lab (const Vector3d &v, int frame)
void	addProperty (std::shared_ptr< GenericData > genData)
	Adds property into property map.
void	removeProperty (const std::string &propName)
	Removes property from PropertyMap by name.
std::vector< std::string >	getPropertyNames ()
	Returns all names of properties.
std::vector< std::shared_ptr< GenericData > >	getProperties ()
	Returns all of the properties in PropertyMap.
std::shared_ptr< GenericData >	getPropertyByName (const std::string &propName)
	Returns property.

Protected Attributes
AtomType *	atomType_
RealType	chargeMass_
unsigned int	hyb_
Protected Attributes inherited from OpenMD::StuntDouble
ObjectType	objType_
DataStoragePointer	storage_
SnapshotManager *	snapshotMan_
bool	linear_
int	linearAxis_
int	globalIndex_
int	globalIntegrableObjectIndex_
int	localIndex_
RealType	mass_

Additional Inherited Members
Public Types inherited from OpenMD::StuntDouble
enum	ObjectType { otAtom , otDAtom , otRigidBody }
Protected Member Functions inherited from OpenMD::StuntDouble
	StuntDouble (ObjectType objType, DataStoragePointer storage)
	StuntDouble (const StuntDouble &sd)
StuntDouble &	operator= (const StuntDouble &sd)

Detailed Description

Definition at line 59 of file Atom.hpp.

Constructor & Destructor Documentation

Atom()

OpenMD::Atom::Atom

(

AtomType *

at

)

Definition at line 51 of file Atom.cpp.

Member Function Documentation

accept() [1/2]

void OpenMD::Atom::accept ( BaseVisitor * v )

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

v

visitor

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

Definition at line 76 of file Atom.cpp.

accept() [2/2]

virtual void OpenMD::Atom::accept ( BaseVisitor * v )

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

v

visitor

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

getAtomType() [1/2]

AtomType * OpenMD::Atom::getAtomType ( )

inline

Returns the AtomType of this Atom.

Returns

the atom type of this atom

Definition at line 93 of file A.hpp.

Referenced by OpenMD::SelectionManager::getSelectedAtomTypes(), OpenMD::SimInfo::getSimulatedAtomTypes(), OpenMD::Thermo::getSystemDipole(), OpenMD::Thermo::getSystemQuadrupole(), and OpenMD::Velocitizer::randomizeChargeVelocity().

getAtomType() [2/2]

AtomType * OpenMD::Atom::getAtomType ( )

inline

Returns the AtomType of this Atom.

Returns

the atom type of this atom

Definition at line 83 of file Atom.hpp.

getChargeMass() [1/2]

RealType OpenMD::Atom::getChargeMass ( )

inline

Definition at line 138 of file A.hpp.

getChargeMass() [2/2]

RealType OpenMD::Atom::getChargeMass ( )

inline

Definition at line 106 of file Atom.hpp.

getGrad() [1/2]

std::vector< RealType > OpenMD::Atom::getGrad ( )

virtual

Returns the gradient of this stuntdouble.

Returns

the inertia tensor of this stuntdouble

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

Definition at line 64 of file Atom.cpp.

References OpenMD::StuntDouble::getFrc().

getGrad() [2/2]

virtual std::vector< RealType > OpenMD::Atom::getGrad ( )

virtual

Returns the gradient of this stuntdouble.

Returns

the inertia tensor of this stuntdouble

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

getHybridization()

HybridizationType OpenMD::Atom::getHybridization ( ) const

inline

returns our hybridization

Definition at line 149 of file A.hpp.

getI() [1/2]

Mat3x3d OpenMD::Atom::getI ( )

virtual

Returns the inertia tensor of this stuntdouble.

Returns

the inertia tensor of this stuntdouble

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

Definition at line 62 of file Atom.cpp.

References OpenMD::SquareMatrix< RealType, 3 >::identity().

getI() [2/2]

virtual Mat3x3d OpenMD::Atom::getI ( )

virtual

Returns the inertia tensor of this stuntdouble.

Returns

the inertia tensor of this stuntdouble

Implements OpenMD::StuntDouble.

Reimplemented in OpenMD::DirectionalAtom.

getIdent() [1/2]

int OpenMD::Atom::getIdent ( )

inline

Definition at line 134 of file A.hpp.

getIdent() [2/2]

int OpenMD::Atom::getIdent ( )

inline

Definition at line 104 of file Atom.hpp.

getType() [1/2]

virtual std::string OpenMD::Atom::getType ( )

inlinevirtual

Returns the name of this stuntDouble.

Implements OpenMD::StuntDouble.

Definition at line 73 of file A.hpp.

getType() [2/2]

virtual std::string OpenMD::Atom::getType ( )

inlinevirtual

Returns the name of this stuntDouble.

Implements OpenMD::StuntDouble.

Definition at line 63 of file Atom.hpp.

isCharge() [1/2]

bool OpenMD::Atom::isCharge ( )

inline

Definition at line 98 of file A.hpp.

isCharge() [2/2]

bool OpenMD::Atom::isCharge ( )

inline

Definition at line 86 of file Atom.hpp.

isDipole() [1/2]

bool OpenMD::Atom::isDipole ( )

inline

Definition at line 106 of file A.hpp.

isDipole() [2/2]

bool OpenMD::Atom::isDipole ( )

inline

Definition at line 90 of file Atom.hpp.

isDirectional() [1/2]

bool OpenMD::Atom::isDirectional ( )

inline

Definition at line 102 of file A.hpp.

isDirectional() [2/2]

bool OpenMD::Atom::isDirectional ( )

inline

Definition at line 88 of file Atom.hpp.

isFluctuatingCharge() [1/2]

bool OpenMD::Atom::isFluctuatingCharge ( )

inline

Definition at line 130 of file A.hpp.

isFluctuatingCharge() [2/2]

bool OpenMD::Atom::isFluctuatingCharge ( )

inline

Definition at line 102 of file Atom.hpp.

isGayBerne() [1/2]

bool OpenMD::Atom::isGayBerne ( )

inline

Definition at line 114 of file A.hpp.

isGayBerne() [2/2]

bool OpenMD::Atom::isGayBerne ( )

inline

Definition at line 94 of file Atom.hpp.

isMetal() [1/2]

bool OpenMD::Atom::isMetal ( )

inline

Definition at line 126 of file A.hpp.

isMetal() [2/2]

bool OpenMD::Atom::isMetal ( )

inline

Definition at line 100 of file Atom.hpp.

isMultipole() [1/2]

bool OpenMD::Atom::isMultipole ( )

inline

Definition at line 110 of file A.hpp.

isMultipole() [2/2]

bool OpenMD::Atom::isMultipole ( )

inline

Definition at line 92 of file Atom.hpp.

isShape() [1/2]

bool OpenMD::Atom::isShape ( )

inline

Definition at line 122 of file A.hpp.

isShape() [2/2]

bool OpenMD::Atom::isShape ( )

inline

Definition at line 98 of file Atom.hpp.

isSticky() [1/2]

bool OpenMD::Atom::isSticky ( )

inline

Definition at line 118 of file A.hpp.

isSticky() [2/2]

bool OpenMD::Atom::isSticky ( )

inline

Definition at line 96 of file Atom.hpp.

setChargeMass() [1/2]

void OpenMD::Atom::setChargeMass ( RealType cm )

inline

Definition at line 142 of file A.hpp.

setChargeMass() [2/2]

void OpenMD::Atom::setChargeMass ( RealType cm )

inline

Definition at line 108 of file Atom.hpp.

setHybridization()

void OpenMD::Atom::setHybridization ( HybridizationType what )

inline

sets our hybridization

Definition at line 147 of file A.hpp.

Member Data Documentation

atomType_

AtomType * OpenMD::Atom::atomType_

protected

Definition at line 154 of file A.hpp.

chargeMass_

RealType OpenMD::Atom::chargeMass_

protected

Definition at line 155 of file A.hpp.

hyb_

unsigned int OpenMD::Atom::hyb_

protected

Definition at line 156 of file A.hpp.

---

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

• primitives/A.hpp
• primitives/Atom.hpp
• primitives/Atom.cpp