CDPL::ForceField::MMFF94InteractionData Class Reference

Container holding the full set of MMFF94 interaction parameters for a molecular graph. More...

#include <MMFF94InteractionData.hpp>

Public Types
typedef std::shared_ptr< MMFF94InteractionData >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94InteractionData instances. More...

Public Member Functions
const MMFF94BondStretchingInteractionList &	getBondStretchingInteractions () const
	Returns the list of MMFF94 bond-stretching interactions. More...
MMFF94BondStretchingInteractionList &	getBondStretchingInteractions ()
	Returns the list of MMFF94 bond-stretching interactions. More...
const MMFF94AngleBendingInteractionList &	getAngleBendingInteractions () const
	Returns the list of MMFF94 angle-bending interactions. More...
MMFF94AngleBendingInteractionList &	getAngleBendingInteractions ()
	Returns the list of MMFF94 angle-bending interactions. More...
const MMFF94StretchBendInteractionList &	getStretchBendInteractions () const
	Returns the list of MMFF94 stretch-bend interactions. More...
MMFF94StretchBendInteractionList &	getStretchBendInteractions ()
	Returns the list of MMFF94 stretch-bend interactions. More...
const MMFF94OutOfPlaneBendingInteractionList &	getOutOfPlaneBendingInteractions () const
	Returns the list of MMFF94 out-of-plane bending interactions. More...
MMFF94OutOfPlaneBendingInteractionList &	getOutOfPlaneBendingInteractions ()
	Returns the list of MMFF94 out-of-plane bending interactions. More...
const MMFF94TorsionInteractionList &	getTorsionInteractions () const
	Returns the list of MMFF94 torsion interactions. More...
MMFF94TorsionInteractionList &	getTorsionInteractions ()
	Returns the list of MMFF94 torsion interactions. More...
const MMFF94ElectrostaticInteractionList &	getElectrostaticInteractions () const
	Returns the list of MMFF94 electrostatic interactions. More...
MMFF94ElectrostaticInteractionList &	getElectrostaticInteractions ()
	Returns the list of MMFF94 electrostatic interactions. More...
const MMFF94VanDerWaalsInteractionList &	getVanDerWaalsInteractions () const
	Returns the list of MMFF94 Van der Waals interactions. More...
MMFF94VanDerWaalsInteractionList &	getVanDerWaalsInteractions ()
	Returns the list of MMFF94 Van der Waals interactions. More...
void	clear ()
	Removes all stored interactions from every interaction list. More...
void	swap (MMFF94InteractionData &ia_data)
	Swaps the contents (all interaction lists) of this instance with ia_data. More...

Detailed Description

Container holding the full set of MMFF94 interaction parameters for a molecular graph.

The class aggregates the seven per-interaction lists that together describe the energy expression of the MMFF94 force field (bond stretching, angle bending, stretch-bend coupling, out-of-plane bending, torsion, electrostatic and Van der Waals interactions). Instances are typically produced by ForceField::MMFF94InteractionParameterizer and consumed by ForceField::MMFF94EnergyCalculator or ForceField::MMFF94GradientCalculator.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94InteractionData> CDPL::ForceField::MMFF94InteractionData::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94InteractionData instances.

Member Function Documentation

getBondStretchingInteractions() [1/2]

const MMFF94BondStretchingInteractionList& CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions

(

)

const

Returns the list of MMFF94 bond-stretching interactions.

Returns

A const reference to the bond-stretching interaction list.

getBondStretchingInteractions() [2/2]

MMFF94BondStretchingInteractionList& CDPL::ForceField::MMFF94InteractionData::getBondStretchingInteractions

(

)

Returns the list of MMFF94 bond-stretching interactions.

Returns

A reference to the bond-stretching interaction list.

getAngleBendingInteractions() [1/2]

const MMFF94AngleBendingInteractionList& CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions

(

)

const

Returns the list of MMFF94 angle-bending interactions.

Returns

A const reference to the angle-bending interaction list.

getAngleBendingInteractions() [2/2]

MMFF94AngleBendingInteractionList& CDPL::ForceField::MMFF94InteractionData::getAngleBendingInteractions

(

)

Returns the list of MMFF94 angle-bending interactions.

Returns

A reference to the angle-bending interaction list.

getStretchBendInteractions() [1/2]

const MMFF94StretchBendInteractionList& CDPL::ForceField::MMFF94InteractionData::getStretchBendInteractions

(

)

const

Returns the list of MMFF94 stretch-bend interactions.

Returns

A const reference to the stretch-bend interaction list.

getStretchBendInteractions() [2/2]

MMFF94StretchBendInteractionList& CDPL::ForceField::MMFF94InteractionData::getStretchBendInteractions

(

)

Returns the list of MMFF94 stretch-bend interactions.

Returns

A reference to the stretch-bend interaction list.

getOutOfPlaneBendingInteractions() [1/2]

const MMFF94OutOfPlaneBendingInteractionList& CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions

(

)

const

Returns the list of MMFF94 out-of-plane bending interactions.

Returns

A const reference to the out-of-plane bending interaction list.

getOutOfPlaneBendingInteractions() [2/2]

MMFF94OutOfPlaneBendingInteractionList& CDPL::ForceField::MMFF94InteractionData::getOutOfPlaneBendingInteractions

(

)

Returns the list of MMFF94 out-of-plane bending interactions.

Returns

A reference to the out-of-plane bending interaction list.

getTorsionInteractions() [1/2]

const MMFF94TorsionInteractionList& CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions

(

)

const

Returns the list of MMFF94 torsion interactions.

Returns

A const reference to the torsion interaction list.

getTorsionInteractions() [2/2]

MMFF94TorsionInteractionList& CDPL::ForceField::MMFF94InteractionData::getTorsionInteractions

(

)

Returns the list of MMFF94 torsion interactions.

Returns

A reference to the torsion interaction list.

getElectrostaticInteractions() [1/2]

const MMFF94ElectrostaticInteractionList& CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions

(

)

const

Returns the list of MMFF94 electrostatic interactions.

Returns

A const reference to the electrostatic interaction list.

getElectrostaticInteractions() [2/2]

MMFF94ElectrostaticInteractionList& CDPL::ForceField::MMFF94InteractionData::getElectrostaticInteractions

(

)

Returns the list of MMFF94 electrostatic interactions.

Returns

A reference to the electrostatic interaction list.

getVanDerWaalsInteractions() [1/2]

const MMFF94VanDerWaalsInteractionList& CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions

(

)

const

Returns the list of MMFF94 Van der Waals interactions.

Returns

A const reference to the Van der Waals interaction list.

getVanDerWaalsInteractions() [2/2]

MMFF94VanDerWaalsInteractionList& CDPL::ForceField::MMFF94InteractionData::getVanDerWaalsInteractions

(

)

Returns the list of MMFF94 Van der Waals interactions.

Returns

A reference to the Van der Waals interaction list.

clear()

void CDPL::ForceField::MMFF94InteractionData::clear

(

)

Removes all stored interactions from every interaction list.

swap()

void CDPL::ForceField::MMFF94InteractionData::swap

(

MMFF94InteractionData &

ia_data

)

Swaps the contents (all interaction lists) of this instance with ia_data.

Parameters

ia_data

The other interaction data instance.

---

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

• MMFF94InteractionData.hpp