OpenMD::AtomStamp Class Reference

Inheritance diagram for OpenMD::AtomStamp:

Public Types
using	AtomIter = std::set<int>::iterator
using	BondIter = std::vector<int>::iterator

Public Member Functions
	AtomStamp (int index)
bool	setPosition (const std::vector< RealType > &pos)
bool	setOrientation (const std::vector< RealType > &ort)
bool	havePosition ()
bool	haveOrientation ()
RealType	getPosX ()
RealType	getPosY ()
RealType	getPosZ ()
RealType	getEulerPhi ()
RealType	getEulerTheta ()
RealType	getEulerPsi ()
int	getIndex ()
virtual void	validate ()
int	getFirstBondedAtom (AtomIter &ai)
int	getNextBondedAtom (AtomIter &ai)
int	getFirstBond (BondIter &bi)
int	getNextBond (BondIter &bi)
void	addBond (int bondIndex)
void	addBondedAtom (int atomIndex)
size_t	getCoordination ()
void	overrideCharge (RealType c)
bool	hasOverride ()
RealType	getOverrideCharge ()
Public Member Functions inherited from OpenMD::DataHolder
template<class T >
void	assign (const std::string &keyword, T val)

Additional Inherited Members
Protected Types inherited from OpenMD::DataHolder
using	ParamMap = std::map<std::string, ParameterBase*>
Protected Attributes inherited from OpenMD::DataHolder
ParamMap	parameters_
std::set< std::string >	deprecatedKeywords_

Detailed Description

Definition at line 55 of file AtomStamp.hpp.

Member Typedef Documentation

AtomIter

using OpenMD::AtomStamp::AtomIter = std::set<int>::iterator

Definition at line 74 of file AtomStamp.hpp.

BondIter

using OpenMD::AtomStamp::BondIter = std::vector<int>::iterator

Definition at line 75 of file AtomStamp.hpp.

Constructor & Destructor Documentation

AtomStamp()

OpenMD::AtomStamp::AtomStamp

(

int

index

)

Definition at line 53 of file AtomStamp.cpp.

Member Function Documentation

addBond()

void OpenMD::AtomStamp::addBond ( int bondIndex )

inline

Definition at line 92 of file AtomStamp.hpp.

addBondedAtom()

void OpenMD::AtomStamp::addBondedAtom ( int atomIndex )

inline

Definition at line 93 of file AtomStamp.hpp.

getCoordination()

size_t OpenMD::AtomStamp::getCoordination ( )

inline

Definition at line 94 of file AtomStamp.hpp.

getEulerPhi()

RealType OpenMD::AtomStamp::getEulerPhi ( )

inline

Definition at line 69 of file AtomStamp.hpp.

getEulerPsi()

RealType OpenMD::AtomStamp::getEulerPsi ( )

inline

Definition at line 71 of file AtomStamp.hpp.

getEulerTheta()

RealType OpenMD::AtomStamp::getEulerTheta ( )

inline

Definition at line 70 of file AtomStamp.hpp.

getFirstBond()

int OpenMD::AtomStamp::getFirstBond ( BondIter & bi )

inline

Definition at line 84 of file AtomStamp.hpp.

getFirstBondedAtom()

int OpenMD::AtomStamp::getFirstBondedAtom ( AtomIter & ai )

inline

Definition at line 76 of file AtomStamp.hpp.

getIndex()

int OpenMD::AtomStamp::getIndex ( )

inline

Definition at line 72 of file AtomStamp.hpp.

getNextBond()

int OpenMD::AtomStamp::getNextBond ( BondIter & bi )

inline

Definition at line 88 of file AtomStamp.hpp.

getNextBondedAtom()

int OpenMD::AtomStamp::getNextBondedAtom ( AtomIter & ai )

inline

Definition at line 80 of file AtomStamp.hpp.

getOverrideCharge()

RealType OpenMD::AtomStamp::getOverrideCharge ( )

inline

Definition at line 101 of file AtomStamp.hpp.

getPosX()

RealType OpenMD::AtomStamp::getPosX ( )

inline

Definition at line 66 of file AtomStamp.hpp.

getPosY()

RealType OpenMD::AtomStamp::getPosY ( )

inline

Definition at line 67 of file AtomStamp.hpp.

getPosZ()

RealType OpenMD::AtomStamp::getPosZ ( )

inline

Definition at line 68 of file AtomStamp.hpp.

hasOverride()

bool OpenMD::AtomStamp::hasOverride ( )

inline

Definition at line 100 of file AtomStamp.hpp.

haveOrientation()

bool OpenMD::AtomStamp::haveOrientation ( )

inline

Definition at line 65 of file AtomStamp.hpp.

havePosition()

bool OpenMD::AtomStamp::havePosition ( )

inline

Definition at line 64 of file AtomStamp.hpp.

overrideCharge()

void OpenMD::AtomStamp::overrideCharge ( RealType c )

inline

Definition at line 95 of file AtomStamp.hpp.

setOrientation()

bool OpenMD::AtomStamp::setOrientation

(

const std::vector< RealType > &

ort

)

Definition at line 73 of file AtomStamp.cpp.

setPosition()

bool OpenMD::AtomStamp::setPosition

(

const std::vector< RealType > &

pos

)

Definition at line 58 of file AtomStamp.cpp.

validate()

void OpenMD::AtomStamp::validate ( )

virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 90 of file AtomStamp.cpp.

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

• types/AtomStamp.hpp
• types/AtomStamp.cpp