OpenMD::NonBondedInteractionType Class Reference

NonBondedInteractionType class is responsible for keeping track of static (unchanging) parameters for explicit non-bonded interactions. More...

#include <NonBondedInteractionType.hpp>

Inheritance diagram for OpenMD::NonBondedInteractionType:

Public Member Functions
void	setLennardJones ()
bool	isLennardJones ()
void	setMorse ()
bool	isMorse ()
void	setMAW ()
bool	isMAW ()
void	setEAMTable ()
bool	isEAMTable ()
void	setEAMZhou ()
bool	isEAMZhou ()
void	setEAMOxides ()
bool	isEAMOxides ()
bool	isSC ()
void	setSC ()
bool	isMetal ()
void	setRepulsivePower ()
bool	isRepulsivePower ()
void	setMie ()
bool	isMie ()
void	setBuckingham ()
bool	isBuckingham ()
void	setInversePowerSeries ()
bool	isInversePowerSeries ()
void	setAtomTypes (std::pair< AtomType *, AtomType * > ats)
std::pair< AtomType *, AtomType * >	getAtomTypes ()
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
NonBondedInteractionTypeProperties	nbitp
std::pair< AtomType *, AtomType * >	atomTypes_

Detailed Description

NonBondedInteractionType class is responsible for keeping track of static (unchanging) parameters for explicit non-bonded interactions.

Definition at line 82 of file NonBondedInteractionType.hpp.

Constructor & Destructor Documentation

NonBondedInteractionType()

OpenMD::NonBondedInteractionType::NonBondedInteractionType

(

)

Definition at line 57 of file NonBondedInteractionType.cpp.

~NonBondedInteractionType()

virtual OpenMD::NonBondedInteractionType::~NonBondedInteractionType ( )

inlinevirtual

Definition at line 85 of file NonBondedInteractionType.hpp.

Member Function Documentation

addProperty()

void OpenMD::NonBondedInteractionType::addProperty

(

std::shared_ptr< GenericData >

genData

)

Adds property into property map.

Parameters

genData

GenericData to be added into PropertyMap

Definition at line 81 of file NonBondedInteractionType.cpp.

References OpenMD::PropertyMap::addProperty().

getAtomTypes()

std::pair< AtomType *, AtomType * > OpenMD::NonBondedInteractionType::getAtomTypes

(

)

Definition at line 77 of file NonBondedInteractionType.cpp.

getProperties()

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

(

)

Returns all of the properties in PropertyMap.

Returns

all of the properties in PropertyMap

Definition at line 95 of file NonBondedInteractionType.cpp.

References OpenMD::PropertyMap::getProperties().

getPropertyByName()

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

(

const std::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 99 of file NonBondedInteractionType.cpp.

References OpenMD::PropertyMap::getPropertyByName().

getPropertyNames()

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

(

)

Returns all names of properties.

Returns

all names of properties

Definition at line 90 of file NonBondedInteractionType.cpp.

References OpenMD::PropertyMap::getPropertyNames().

isBuckingham()

bool OpenMD::NonBondedInteractionType::isBuckingham

(

)

Definition at line 152 of file NonBondedInteractionType.cpp.

isEAMOxides()

bool OpenMD::NonBondedInteractionType::isEAMOxides

(

)

Definition at line 126 of file NonBondedInteractionType.cpp.

isEAMTable()

bool OpenMD::NonBondedInteractionType::isEAMTable

(

)

Definition at line 118 of file NonBondedInteractionType.cpp.

isEAMZhou()

bool OpenMD::NonBondedInteractionType::isEAMZhou

(

)

Definition at line 122 of file NonBondedInteractionType.cpp.

isInversePowerSeries()

bool OpenMD::NonBondedInteractionType::isInversePowerSeries

(

)

Definition at line 156 of file NonBondedInteractionType.cpp.

isLennardJones()

bool OpenMD::NonBondedInteractionType::isLennardJones

(

)

Definition at line 108 of file NonBondedInteractionType.cpp.

isMAW()

bool OpenMD::NonBondedInteractionType::isMAW

(

)

Definition at line 132 of file NonBondedInteractionType.cpp.

isMetal()

bool OpenMD::NonBondedInteractionType::isMetal

(

)

Definition at line 136 of file NonBondedInteractionType.cpp.

isMie()

bool OpenMD::NonBondedInteractionType::isMie

(

)

Definition at line 148 of file NonBondedInteractionType.cpp.

isMorse()

bool OpenMD::NonBondedInteractionType::isMorse

(

)

Definition at line 114 of file NonBondedInteractionType.cpp.

isRepulsivePower()

bool OpenMD::NonBondedInteractionType::isRepulsivePower

(

)

Definition at line 140 of file NonBondedInteractionType.cpp.

isSC()

bool OpenMD::NonBondedInteractionType::isSC

(

)

Definition at line 128 of file NonBondedInteractionType.cpp.

removeProperty()

void OpenMD::NonBondedInteractionType::removeProperty

(

const std::string &

propName

)

Removes property from PropertyMap by name.

Parameters

propName

the name of property to be removed

Definition at line 86 of file NonBondedInteractionType.cpp.

References OpenMD::PropertyMap::removeProperty().

setAtomTypes()

void OpenMD::NonBondedInteractionType::setAtomTypes

(

std::pair< AtomType *, AtomType * >

ats

)

Definition at line 72 of file NonBondedInteractionType.cpp.

setBuckingham()

void OpenMD::NonBondedInteractionType::setBuckingham

(

)

Definition at line 154 of file NonBondedInteractionType.cpp.

setEAMOxides()

void OpenMD::NonBondedInteractionType::setEAMOxides

(

)

Definition at line 124 of file NonBondedInteractionType.cpp.

setEAMTable()

void OpenMD::NonBondedInteractionType::setEAMTable

(

)

Definition at line 116 of file NonBondedInteractionType.cpp.

setEAMZhou()

void OpenMD::NonBondedInteractionType::setEAMZhou

(

)

Definition at line 120 of file NonBondedInteractionType.cpp.

setInversePowerSeries()

void OpenMD::NonBondedInteractionType::setInversePowerSeries

(

)

Definition at line 160 of file NonBondedInteractionType.cpp.

setLennardJones()

void OpenMD::NonBondedInteractionType::setLennardJones

(

)

Definition at line 104 of file NonBondedInteractionType.cpp.

setMAW()

void OpenMD::NonBondedInteractionType::setMAW

(

)

Definition at line 134 of file NonBondedInteractionType.cpp.

setMie()

void OpenMD::NonBondedInteractionType::setMie

(

)

Definition at line 150 of file NonBondedInteractionType.cpp.

setMorse()

void OpenMD::NonBondedInteractionType::setMorse

(

)

Definition at line 112 of file NonBondedInteractionType.cpp.

setRepulsivePower()

void OpenMD::NonBondedInteractionType::setRepulsivePower

(

)

Definition at line 144 of file NonBondedInteractionType.cpp.

setSC()

void OpenMD::NonBondedInteractionType::setSC

(

)

Definition at line 130 of file NonBondedInteractionType.cpp.

Member Data Documentation

atomTypes_

std::pair<AtomType*, AtomType*> OpenMD::NonBondedInteractionType::atomTypes_

protected

Definition at line 149 of file NonBondedInteractionType.hpp.

nbitp

NonBondedInteractionTypeProperties OpenMD::NonBondedInteractionType::nbitp

protected

Definition at line 148 of file NonBondedInteractionType.hpp.

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

• types/NonBondedInteractionType.hpp
• types/NonBondedInteractionType.cpp