OpenMD 3.0
Molecular Dynamics in the Open
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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.


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