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

#include <AtomType.hpp>

Public Member Functions

 AtomType ()
 
virtual ~AtomType ()
 
virtual void useBase (AtomType *base)
 
virtual void copyAllData (AtomType *orig)
 
void setMass (RealType m)
 
RealType getMass ()
 
void setIdent (int id)
 
int getIdent ()
 
void setName (const string &name)
 
string getName ()
 
vector< AtomType * > allYourBase ()
 
vector< AtomType * > allYourZIG ()
 
void addZig (AtomType *at)
 
void addProperty (GenericData *genData)
 
void removeProperty (const string &propName)
 
void clearProperties ()
 
vector< string > getPropertyNames ()
 
vector< GenericData * > getProperties ()
 
bool hasProperty (const string &propName)
 
GenericDatagetPropertyByName (const string &propName)
 
bool isLennardJones ()
 
bool isElectrostatic ()
 
bool isEAM ()
 
bool isCharge ()
 
bool isFixedCharge ()
 
bool isDirectional ()
 
bool isDipole ()
 
bool isQuadrupole ()
 
bool isMultipole ()
 
bool isGayBerne ()
 
bool isSticky ()
 
bool isStickyPower ()
 
bool isShape ()
 
bool isSC ()
 
bool isMetal ()
 
bool isFluctuatingCharge ()
 

Protected Attributes

int ident_
 
RealType mass_
 
string name_
 
bool hasBase_
 
AtomTypebase_
 
vector< AtomType * > everyZIG
 
map< string, bool > myResponsibilities_
 
map< string, RealType > myValues_
 

Private Member Functions

 AtomType (const AtomType &)
 
AtomTypeoperator= (const AtomType &atomType)
 

Private Attributes

PropertyMap properties_
 

Detailed Description

AtomType is what OpenMD looks to for unchanging data about an atom. Things that belong to AtomType are universal properties (i.e. does this atom have a Charge? What is it's mass_?) Dynamic properties of an atom are not intended to be properties of an atom type

Definition at line 61 of file AtomType.hpp.

Constructor & Destructor Documentation

◆ AtomType() [1/2]

OpenMD::AtomType::AtomType ( )

Definition at line 55 of file AtomType.cpp.

◆ ~AtomType()

virtual OpenMD::AtomType::~AtomType ( )
inlinevirtual

Definition at line 65 of file AtomType.hpp.

◆ AtomType() [2/2]

OpenMD::AtomType::AtomType ( const AtomType )
private

Member Function Documentation

◆ addProperty()

◆ addZig()

void OpenMD::AtomType::addZig ( AtomType at)
inline

Definition at line 77 of file AtomType.hpp.

Referenced by useBase().

◆ allYourBase()

◆ allYourZIG()

vector<AtomType*> OpenMD::AtomType::allYourZIG ( )
inline

Definition at line 76 of file AtomType.hpp.

◆ clearProperties()

void OpenMD::AtomType::clearProperties ( )

clear all of the properties

Definition at line 117 of file AtomType.cpp.

◆ copyAllData()

void OpenMD::AtomType::copyAllData ( AtomType orig)
virtual

Definition at line 75 of file AtomType.cpp.

References base_, getProperties(), hasBase_, ident_, mass_, myResponsibilities_, myValues_, and name_.

◆ getIdent()

◆ getMass()

RealType OpenMD::AtomType::getMass ( void  )

Definition at line 150 of file AtomType.cpp.

Referenced by OpenMD::Atom::Atom(), and OpenMD::MoLocator::getAtomMass().

◆ getName()

◆ getProperties()

vector< GenericData * > OpenMD::AtomType::getProperties ( )

Returns all of the properties in PropertyMap

Returns
all of the properties in PropertyMap

Definition at line 127 of file AtomType.cpp.

Referenced by copyAllData().

◆ getPropertyByName()

◆ getPropertyNames()

vector< string > OpenMD::AtomType::getPropertyNames ( )

Returns all names of properties

Returns
all names of properties

Definition at line 123 of file AtomType.cpp.

◆ hasProperty()

◆ isCharge()

bool OpenMD::AtomType::isCharge ( )

Definition at line 185 of file AtomType.cpp.

Referenced by OpenMD::Atom::isCharge().

◆ isDipole()

◆ isDirectional()

bool OpenMD::AtomType::isDirectional ( )

◆ isEAM()

bool OpenMD::AtomType::isEAM ( )

Definition at line 181 of file AtomType.cpp.

Referenced by OpenMD::InteractionManager::initialize().

◆ isElectrostatic()

◆ isFixedCharge()

bool OpenMD::AtomType::isFixedCharge ( )

Definition at line 197 of file AtomType.cpp.

◆ isFluctuatingCharge()

bool OpenMD::AtomType::isFluctuatingCharge ( )

◆ isGayBerne()

◆ isLennardJones()

◆ isMetal()

bool OpenMD::AtomType::isMetal ( )

Definition at line 242 of file AtomType.cpp.

Referenced by OpenMD::MAW::addExplicitInteraction(), and OpenMD::Atom::isMetal().

◆ isMultipole()

bool OpenMD::AtomType::isMultipole ( )

◆ isQuadrupole()

bool OpenMD::AtomType::isQuadrupole ( )

◆ isSC()

bool OpenMD::AtomType::isSC ( )

Definition at line 238 of file AtomType.cpp.

Referenced by OpenMD::InteractionManager::initialize().

◆ isShape()

bool OpenMD::AtomType::isShape ( )

Definition at line 234 of file AtomType.cpp.

Referenced by OpenMD::SHAPES::initialize(), and OpenMD::Atom::isShape().

◆ isSticky()

bool OpenMD::AtomType::isSticky ( )

Definition at line 225 of file AtomType.cpp.

Referenced by OpenMD::InteractionManager::initialize(), and OpenMD::Atom::isSticky().

◆ isStickyPower()

bool OpenMD::AtomType::isStickyPower ( )

◆ operator=()

AtomType& OpenMD::AtomType::operator= ( const AtomType atomType)
private

◆ removeProperty()

◆ setIdent()

◆ setMass()

◆ setName()

void OpenMD::AtomType::setName ( const string &  name)

◆ useBase()

void OpenMD::AtomType::useBase ( AtomType base)
virtual

Definition at line 69 of file AtomType.cpp.

References addZig().

Referenced by OpenMD::AtomTypesSectionParser::parseLine().

Member Data Documentation

◆ base_

AtomType* OpenMD::AtomType::base_
protected

Definition at line 146 of file AtomType.hpp.

Referenced by copyAllData().

◆ everyZIG

vector< AtomType*> OpenMD::AtomType::everyZIG
protected

Definition at line 147 of file AtomType.hpp.

◆ hasBase_

bool OpenMD::AtomType::hasBase_
protected

Definition at line 145 of file AtomType.hpp.

Referenced by copyAllData().

◆ ident_

int OpenMD::AtomType::ident_
protected

Definition at line 142 of file AtomType.hpp.

Referenced by copyAllData().

◆ mass_

RealType OpenMD::AtomType::mass_
protected

Definition at line 143 of file AtomType.hpp.

Referenced by copyAllData().

◆ myResponsibilities_

map< string, bool> OpenMD::AtomType::myResponsibilities_
protected

Definition at line 148 of file AtomType.hpp.

Referenced by copyAllData().

◆ myValues_

map< string, RealType> OpenMD::AtomType::myValues_
protected

Definition at line 149 of file AtomType.hpp.

Referenced by copyAllData().

◆ name_

string OpenMD::AtomType::name_
protected

Definition at line 144 of file AtomType.hpp.

Referenced by copyAllData().

◆ properties_

PropertyMap OpenMD::AtomType::properties_
private

Definition at line 158 of file AtomType.hpp.


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