ForceFields::UFF::InversionContribs Class Reference

A term to capture all Inversion Contributionss. More...

#include <Inversions.h>

Inheritance diagram for ForceFields::UFF::InversionContribs:

Public Member Functions
	InversionContribs ()=default
	InversionContribs (ForceField *owner)
	Constructor.
	~InversionContribs () override=default
void	addContrib (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double oobForceScalingFactor=1.0)
	Add contribution to this contrib.
double	getEnergy (double *pos) const override
	return the contribution of this contrib to the energy of a given state
double	getEnergy (const RDGeom::Point3DPtrVect &positions, std::vector< double > &energies) const
	return the contribution of this contrib to the energy of a given state
void	getGrad (double *pos, double *grad) const override
InversionContribs *	copy () const override
	Copy constructor.
bool	empty () const
	Return true if there are no contributions in this contrib.
unsigned int	size () const
	Get number of contributions in this contrib.
Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Detailed Description

A term to capture all Inversion Contributionss.

Definition at line 49 of file Inversions.h.

Constructor & Destructor Documentation

InversionContribs() [1/2]

ForceFields::UFF::InversionContribs::InversionContribs ( )

default

Referenced by copy().

InversionContribs() [2/2]

ForceFields::UFF::InversionContribs::InversionContribs

(

ForceField *

owner

)

Constructor.

Parameters

owner

pointer to the owning ForceField

References ForceFields::ForceFieldContrib::ForceField.

~InversionContribs()

ForceFields::UFF::InversionContribs::~InversionContribs ( )

overridedefault

Member Function Documentation

addContrib()

void ForceFields::UFF::InversionContribs::addContrib	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		int	at2AtomicNum,
		bool	isCBoundToO,
		double	oobForceScalingFactor = 1.0 )

Add contribution to this contrib.

Parameters

idx1	index of atom1 in the ForceField's positions
idx2	index of atom2 in the ForceField's positions
idx3	index of atom3 in the ForceField's positions
idx4	index of atom4 in the ForceField's positions
at2AtomicNum	atomic number for atom 2
isCBoundToO	boolean flag; true if atom 2 is sp2 C bound to sp2 O
oobForceScalingFactor	scaling factor for force constant

copy()

InversionContribs * ForceFields::UFF::InversionContribs::copy ( ) const

inlineoverridevirtual

Copy constructor.

Implements ForceFields::ForceFieldContrib.

Definition at line 96 of file Inversions.h.

References InversionContribs().

empty()

bool ForceFields::UFF::InversionContribs::empty ( ) const

inline

Return true if there are no contributions in this contrib.

Definition at line 101 of file Inversions.h.

getEnergy() [1/2]

double ForceFields::UFF::InversionContribs::getEnergy	(	const RDGeom::Point3DPtrVect &	positions,
		std::vector< double > &	energies ) const

return the contribution of this contrib to the energy of a given state

Parameters

pos	positions of the atoms in the current state
energies	Will resize and write the energies of every single contrib of this contribs object to the energies vector

getEnergy() [2/2]

double ForceFields::UFF::InversionContribs::getEnergy ( double * pos ) const

overridevirtual

return the contribution of this contrib to the energy of a given state

Parameters

pos	positions of the atoms in the current state

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::UFF::InversionContribs::getGrad ( double * pos, double * grad ) const

overridevirtual

calculate the contribution of this contrib to the gradient at a given state

Parameters

pos	positions of the atoms in the current state
grad	gradients to be adapted

Implements ForceFields::ForceFieldContrib.

size()

unsigned int ForceFields::UFF::InversionContribs::size ( ) const

inline

Get number of contributions in this contrib.

Definition at line 104 of file Inversions.h.

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

• Inversions.h