OpenMD::AtomType Class Reference

AtomType is what OpenMD looks to for unchanging data about an atom. More...

#include <AtomType.hpp>

Public Member Functions
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 ()
std::vector< AtomType * >	allYourBase ()
std::vector< AtomType * >	allYourZIG ()
void	addZig (AtomType *at)
void	addProperty (std::shared_ptr< GenericData > genData)
	Adds property into property map.
void	removeProperty (const string &propName)
	Removes property from PropertyMap by name.
std::vector< string >	getPropertyNames ()
	Returns all names of properties.
std::vector< std::shared_ptr< GenericData > >	getProperties ()
	Returns all of the properties in PropertyMap.
bool	hasProperty (const string &propName)
	Checks if property is in this PropertyMap.
std::shared_ptr< GenericData >	getPropertyByName (const string &propName)
	Returns property.
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_
AtomType *	base_
vector< AtomType * >	everyZIG
map< string, bool >	myResponsibilities_
map< string, RealType >	myValues_

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 66 of file AtomType.hpp.

Constructor & Destructor Documentation

AtomType()

OpenMD::AtomType::AtomType

(

)

Definition at line 58 of file AtomType.cpp.

~AtomType()

virtual OpenMD::AtomType::~AtomType ( )

inlinevirtual

Definition at line 70 of file AtomType.hpp.

Member Function Documentation

addProperty()

void OpenMD::AtomType::addProperty

(

std::shared_ptr< GenericData >

genData

)

Adds property into property map.

Parameters

genData

GenericData to be added into PropertyMap

Definition at line 109 of file AtomType.cpp.

References OpenMD::PropertyMap::addProperty().

addZig()

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

inline

Definition at line 82 of file AtomType.hpp.

allYourBase()

std::vector< AtomType * > OpenMD::AtomType::allYourBase

(

)

Definition at line 209 of file AtomType.cpp.

allYourZIG()

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

inline

Definition at line 81 of file AtomType.hpp.

copyAllData()

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

virtual

Definition at line 77 of file AtomType.cpp.

getIdent()

int OpenMD::AtomType::getIdent

(

)

Definition at line 156 of file AtomType.cpp.

getMass()

RealType OpenMD::AtomType::getMass

(

void

)

Definition at line 147 of file AtomType.cpp.

getName()

string OpenMD::AtomType::getName

(

)

Definition at line 160 of file AtomType.cpp.

getProperties()

std::vector< std::shared_ptr< GenericData > > OpenMD::AtomType::getProperties

(

)

Returns all of the properties in PropertyMap.

Returns

all of the properties in PropertyMap

Definition at line 123 of file AtomType.cpp.

References OpenMD::PropertyMap::getProperties().

getPropertyByName()

std::shared_ptr< GenericData > OpenMD::AtomType::getPropertyByName

(

const string &

propName

)

Returns property.

Parameters

propName

name of property

Returns

a pointer point to property with propName. If no property named propName exists, return NULL

Definition at line 134 of file AtomType.cpp.

References getPropertyByName(), and OpenMD::PropertyMap::getPropertyByName().

Referenced by getPropertyByName().

getPropertyNames()

std::vector< string > OpenMD::AtomType::getPropertyNames

(

)

Returns all names of properties.

Returns

all names of properties

Definition at line 119 of file AtomType.cpp.

References OpenMD::PropertyMap::getPropertyNames().

hasProperty()

bool OpenMD::AtomType::hasProperty

(

const string &

propName

)

Checks if property is in this PropertyMap.

Parameters

propName

name of property

Returns

boolean

Definition at line 127 of file AtomType.cpp.

References hasProperty(), and OpenMD::PropertyMap::hasProperty().

Referenced by hasProperty().

isCharge()

bool OpenMD::AtomType::isCharge

(

)

Definition at line 168 of file AtomType.cpp.

isDipole()

bool OpenMD::AtomType::isDipole

(

)

Definition at line 176 of file AtomType.cpp.

isDirectional()

bool OpenMD::AtomType::isDirectional

(

)

Definition at line 170 of file AtomType.cpp.

isEAM()

bool OpenMD::AtomType::isEAM

(

)

Definition at line 166 of file AtomType.cpp.

isElectrostatic()

bool OpenMD::AtomType::isElectrostatic

(

)

Definition at line 164 of file AtomType.cpp.

isFixedCharge()

bool OpenMD::AtomType::isFixedCharge

(

)

Definition at line 174 of file AtomType.cpp.

isFluctuatingCharge()

bool OpenMD::AtomType::isFluctuatingCharge

(

)

Definition at line 172 of file AtomType.cpp.

isGayBerne()

bool OpenMD::AtomType::isGayBerne

(

)

Definition at line 194 of file AtomType.cpp.

isLennardJones()

bool OpenMD::AtomType::isLennardJones

(

)

Definition at line 162 of file AtomType.cpp.

isMetal()

bool OpenMD::AtomType::isMetal

(

)

Definition at line 207 of file AtomType.cpp.

isMultipole()

bool OpenMD::AtomType::isMultipole

(

)

Definition at line 192 of file AtomType.cpp.

isQuadrupole()

bool OpenMD::AtomType::isQuadrupole

(

)

Definition at line 184 of file AtomType.cpp.

isSC()

bool OpenMD::AtomType::isSC

(

)

Definition at line 205 of file AtomType.cpp.

isShape()

bool OpenMD::AtomType::isShape

(

)

Definition at line 203 of file AtomType.cpp.

isSticky()

bool OpenMD::AtomType::isSticky

(

)

Definition at line 196 of file AtomType.cpp.

isStickyPower()

bool OpenMD::AtomType::isStickyPower

(

)

Definition at line 198 of file AtomType.cpp.

removeProperty()

void OpenMD::AtomType::removeProperty

(

const string &

propName

)

Removes property from PropertyMap by name.

Parameters

propName

the name of property to be removed

Definition at line 114 of file AtomType.cpp.

References OpenMD::PropertyMap::removeProperty().

setIdent()

void OpenMD::AtomType::setIdent

(

int

id

)

Definition at line 154 of file AtomType.cpp.

setMass()

void OpenMD::AtomType::setMass

(

RealType

m

)

Definition at line 142 of file AtomType.cpp.

setName()

void OpenMD::AtomType::setName

(

const string &

name

)

Definition at line 158 of file AtomType.cpp.

useBase()

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

virtual

Definition at line 71 of file AtomType.cpp.

Member Data Documentation

base_

AtomType* OpenMD::AtomType::base_

protected

Definition at line 146 of file AtomType.hpp.

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.

ident_

int OpenMD::AtomType::ident_

protected

Definition at line 142 of file AtomType.hpp.

mass_

RealType OpenMD::AtomType::mass_

protected

Definition at line 143 of file AtomType.hpp.

myResponsibilities_

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

protected

Definition at line 148 of file AtomType.hpp.

myValues_

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

protected

Definition at line 149 of file AtomType.hpp.

name_

string OpenMD::AtomType::name_

protected

Definition at line 144 of file AtomType.hpp.

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

• types/AtomType.hpp
• types/AtomType.cpp