Public Types
using	AtomTypeContainer = TypeContainer<AtomType, 1>
using	BondTypeContainer = TypeContainer<BondType, 2>
using	BendTypeContainer = TypeContainer<BendType, 3>
using	TorsionTypeContainer = TypeContainer<TorsionType, 4>
using	InversionTypeContainer = TypeContainer<InversionType, 4>
using	NonBondedInteractionTypeContainer

Public Member Functions
	ForceField (std::string ffName)
std::string	getForceFieldFileName ()
void	setForceFieldFileName (const std::string &filename)
virtual void	parse (const std::string &filename)
AtomType *	getAtomType (const std::string &at)
	getAtomType by string
AtomType *	getAtomType (int ident)
	getAtomType by ident
BondType *	getBondType (const std::string &at1, const std::string &at2)
BendType *	getBendType (const std::string &at1, const std::string &at2, const std::string &at3)
TorsionType *	getTorsionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4)
InversionType *	getInversionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4)
NonBondedInteractionType *	getNonBondedInteractionType (const std::string &at1, const std::string &at2)
BondType *	getExactBondType (const std::string &at1, const std::string &at2)
BendType *	getExactBendType (const std::string &at1, const std::string &at2, const std::string &at3)
TorsionType *	getExactTorsionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4)
InversionType *	getExactInversionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4)
NonBondedInteractionType *	getExactNonBondedInteractionType (const std::string &at1, const std::string &at2)
virtual RealType	getRcutFromAtomType (AtomType *at)
std::string	getWildCard ()
void	setWildCard (const std::string &wildCard)
size_t	getNAtomType ()
AtomTypeContainer *	getAtomTypes ()
NonBondedInteractionTypeContainer *	getNonBondedInteractionTypes ()
bool	addAtomType (const std::string &at, AtomType *atomType)
bool	replaceAtomType (const std::string &at, AtomType *atomType)
bool	addBondType (const std::string &at1, const std::string &at2, BondType *bondType)
bool	addBendType (const std::string &at1, const std::string &at2, const std::string &at3, BendType *bendType)
bool	addTorsionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4, TorsionType *torsionType)
bool	addInversionType (const std::string &at1, const std::string &at2, const std::string &at3, const std::string &at4, InversionType *inversionType)
bool	addNonBondedInteractionType (const std::string &at1, const std::string &at2, NonBondedInteractionType *nbiType)
ifstrstream *	openForceFieldFile (const std::string &filename)
ForceFieldOptions &	getForceFieldOptions ()

Protected Attributes
AtomTypeContainer	atomTypeCont_
BondTypeContainer	bondTypeCont_
BendTypeContainer	bendTypeCont_
TorsionTypeContainer	torsionTypeCont_
InversionTypeContainer	inversionTypeCont_
NonBondedInteractionTypeContainer	nonBondedInteractionTypeCont_
ForceFieldOptions	forceFieldOptions_
std::map< int, std::string >	atypeIdentToName
SectionParserManager	spMan_

Detailed Description

Definition at line 77 of file ForceField.hpp.

Member Typedef Documentation

◆ AtomTypeContainer

using OpenMD::ForceField::AtomTypeContainer = TypeContainer<AtomType, 1>

Definition at line 79 of file ForceField.hpp.

◆ BendTypeContainer

using OpenMD::ForceField::BendTypeContainer = TypeContainer<BendType, 3>

Definition at line 81 of file ForceField.hpp.

◆ BondTypeContainer

using OpenMD::ForceField::BondTypeContainer = TypeContainer<BondType, 2>

Definition at line 80 of file ForceField.hpp.

◆ InversionTypeContainer

using OpenMD::ForceField::InversionTypeContainer = TypeContainer<InversionType, 4>

Definition at line 83 of file ForceField.hpp.

◆ NonBondedInteractionTypeContainer

using OpenMD::ForceField::NonBondedInteractionTypeContainer

Initial value:

TypeContainer<NonBondedInteractionType, 2>

OpenMD::TypeContainer

Definition TypeContainer.hpp:72

Definition at line 84 of file ForceField.hpp.

◆ TorsionTypeContainer

using OpenMD::ForceField::TorsionTypeContainer = TypeContainer<TorsionType, 4>

Definition at line 82 of file ForceField.hpp.

Constructor & Destructor Documentation

◆ ForceField()

OpenMD::ForceField::ForceField ( std::string ffName )

The order of adding section parsers is important.

OptionSectionParser must come first to set options for other parsers

DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser, and these two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create AtomType and DirectionalAtomTypesSectionParser will create DirectionalAtomType, which is a subclass of AtomType and should come first).

Other AtomTypes Section Parsers will not create the "real" AtomType, they only add and set some attributes of the AtomType (via the Adapters). Thus ordering of these is not important. AtomTypesSectionParser should be added before other atom type

The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser, etc. are not important.

Definition at line 90 of file ForceField.cpp.

Member Function Documentation

◆ addAtomType()

bool OpenMD::ForceField::addAtomType	(	const std::string &	at,
		AtomType *	atomType )

Definition at line 751 of file ForceField.cpp.

◆ addBendType()

bool OpenMD::ForceField::addBendType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		BendType *	bendType )

Definition at line 773 of file ForceField.cpp.

◆ addBondType()

bool OpenMD::ForceField::addBondType	(	const std::string &	at1,
		const std::string &	at2,
		BondType *	bondType )

Definition at line 765 of file ForceField.cpp.

◆ addInversionType()

bool OpenMD::ForceField::addInversionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4,
		InversionType *	inversionType )

Definition at line 795 of file ForceField.cpp.

◆ addNonBondedInteractionType()

bool OpenMD::ForceField::addNonBondedInteractionType	(	const std::string &	at1,
		const std::string &	at2,
		NonBondedInteractionType *	nbiType )

Definition at line 808 of file ForceField.cpp.

◆ addTorsionType()

bool OpenMD::ForceField::addTorsionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4,
		TorsionType *	torsionType )

Definition at line 782 of file ForceField.cpp.

◆ getAtomType() [1/2]

AtomType * OpenMD::ForceField::getAtomType ( const std::string & at )

getAtomType by string

finds the requested atom type in this force field using the string name of the atom type.

Definition at line 186 of file ForceField.cpp.

Referenced by OpenMD::MoleculeCreator::createAtom(), getAtomType(), and OpenMD::SelectionManager::getSelectedAtomTypes().

◆ getAtomType() [2/2]

AtomType * OpenMD::ForceField::getAtomType ( int ident )

getAtomType by ident

finds the requested atom type in this force field using the integer ident instead of the string name of the atom type.

Definition at line 198 of file ForceField.cpp.

References getAtomType().

◆ getAtomTypes()

AtomTypeContainer * OpenMD::ForceField::getAtomTypes ( )

inline

Definition at line 140 of file ForceField.hpp.

◆ getBendType()

BendType * OpenMD::ForceField::getBendType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3 )

Definition at line 271 of file ForceField.cpp.

◆ getBondType()

BondType * OpenMD::ForceField::getBondType	(	const std::string &	at1,
		const std::string &	at2 )

Definition at line 203 of file ForceField.cpp.

◆ getExactBendType()

BendType * OpenMD::ForceField::getExactBendType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3 )

Definition at line 709 of file ForceField.cpp.

◆ getExactBondType()

BondType * OpenMD::ForceField::getExactBondType	(	const std::string &	at1,
		const std::string &	at2 )

Definition at line 701 of file ForceField.cpp.

◆ getExactInversionType()

InversionType * OpenMD::ForceField::getExactInversionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4 )

Definition at line 731 of file ForceField.cpp.

◆ getExactNonBondedInteractionType()

NonBondedInteractionType * OpenMD::ForceField::getExactNonBondedInteractionType	(	const std::string &	at1,
		const std::string &	at2 )

Definition at line 743 of file ForceField.cpp.

◆ getExactTorsionType()

TorsionType * OpenMD::ForceField::getExactTorsionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4 )

Definition at line 719 of file ForceField.cpp.

◆ getForceFieldFileName()

std::string OpenMD::ForceField::getForceFieldFileName ( )

inline

Definition at line 91 of file ForceField.hpp.

◆ getForceFieldOptions()

ForceFieldOptions & OpenMD::ForceField::getForceFieldOptions ( )

inline

Definition at line 170 of file ForceField.hpp.

◆ getInversionType()

InversionType * OpenMD::ForceField::getInversionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4 )

Definition at line 490 of file ForceField.cpp.

◆ getNAtomType()

size_t OpenMD::ForceField::getNAtomType ( )

inline

Definition at line 138 of file ForceField.hpp.

◆ getNonBondedInteractionType()

NonBondedInteractionType * OpenMD::ForceField::getNonBondedInteractionType	(	const std::string &	at1,
		const std::string &	at2 )

Definition at line 632 of file ForceField.cpp.

◆ getNonBondedInteractionTypes()

NonBondedInteractionTypeContainer * OpenMD::ForceField::getNonBondedInteractionTypes ( )

inline

Definition at line 142 of file ForceField.hpp.

◆ getRcutFromAtomType()

RealType OpenMD::ForceField::getRcutFromAtomType ( AtomType * at )

virtual

Definition at line 817 of file ForceField.cpp.

◆ getTorsionType()

TorsionType * OpenMD::ForceField::getTorsionType	(	const std::string &	at1,
		const std::string &	at2,
		const std::string &	at3,
		const std::string &	at4 )

Definition at line 351 of file ForceField.cpp.

◆ getWildCard()

std::string OpenMD::ForceField::getWildCard ( )

inline

Definition at line 132 of file ForceField.hpp.

◆ openForceFieldFile()

ifstrstream * OpenMD::ForceField::openForceFieldFile ( const std::string & filename )

Definition at line 848 of file ForceField.cpp.

◆ parse()

void OpenMD::ForceField::parse ( const std::string & filename )

virtual

Definition at line 154 of file ForceField.cpp.

◆ replaceAtomType()

bool OpenMD::ForceField::replaceAtomType	(	const std::string &	at,
		AtomType *	atomType )

Definition at line 758 of file ForceField.cpp.

◆ setForceFieldFileName()

void OpenMD::ForceField::setForceFieldFileName ( const std::string & filename )

inline

Definition at line 93 of file ForceField.hpp.

◆ setWildCard()

void OpenMD::ForceField::setWildCard ( const std::string & wildCard )

inline

Definition at line 134 of file ForceField.hpp.

Member Data Documentation

◆ atomTypeCont_

AtomTypeContainer OpenMD::ForceField::atomTypeCont_

protected

Definition at line 173 of file ForceField.hpp.

◆ atypeIdentToName

std::map<int, std::string> OpenMD::ForceField::atypeIdentToName

protected

Definition at line 180 of file ForceField.hpp.

◆ bendTypeCont_

BendTypeContainer OpenMD::ForceField::bendTypeCont_

protected

Definition at line 175 of file ForceField.hpp.

◆ bondTypeCont_

BondTypeContainer OpenMD::ForceField::bondTypeCont_

protected

Definition at line 174 of file ForceField.hpp.

◆ forceFieldOptions_

ForceFieldOptions OpenMD::ForceField::forceFieldOptions_

protected

Definition at line 179 of file ForceField.hpp.

◆ inversionTypeCont_

InversionTypeContainer OpenMD::ForceField::inversionTypeCont_

protected

Definition at line 177 of file ForceField.hpp.

◆ nonBondedInteractionTypeCont_

NonBondedInteractionTypeContainer OpenMD::ForceField::nonBondedInteractionTypeCont_

protected

Definition at line 178 of file ForceField.hpp.

◆ spMan_

SectionParserManager OpenMD::ForceField::spMan_

protected

Definition at line 181 of file ForceField.hpp.

◆ torsionTypeCont_

TorsionTypeContainer OpenMD::ForceField::torsionTypeCont_

protected

Definition at line 176 of file ForceField.hpp.

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

brains/ForceField.hpp
brains/ForceField.cpp

Public Types

Public Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ AtomTypeContainer

◆ BendTypeContainer

◆ BondTypeContainer

◆ InversionTypeContainer

◆ NonBondedInteractionTypeContainer

◆ TorsionTypeContainer

Constructor & Destructor Documentation

◆ ForceField()

Member Function Documentation

◆ addAtomType()

◆ addBendType()

◆ addBondType()

◆ addInversionType()

◆ addNonBondedInteractionType()

◆ addTorsionType()

◆ getAtomType() [1/2]

◆ getAtomType() [2/2]

◆ getAtomTypes()

◆ getBendType()

◆ getBondType()

◆ getExactBendType()

◆ getExactBondType()

◆ getExactInversionType()

◆ getExactNonBondedInteractionType()

◆ getExactTorsionType()

◆ getForceFieldFileName()

◆ getForceFieldOptions()

◆ getInversionType()

◆ getNAtomType()

◆ getNonBondedInteractionType()

◆ getNonBondedInteractionTypes()

◆ getRcutFromAtomType()

◆ getTorsionType()

◆ getWildCard()

◆ openForceFieldFile()

◆ parse()

◆ replaceAtomType()

◆ setForceFieldFileName()

◆ setWildCard()

Member Data Documentation

◆ atomTypeCont_

◆ atypeIdentToName

◆ bendTypeCont_

◆ bondTypeCont_

◆ forceFieldOptions_

◆ inversionTypeCont_

◆ nonBondedInteractionTypeCont_

◆ spMan_

◆ torsionTypeCont_