ForceFields::UFF::TorsionAngleContrib Class Reference

the torsion term for the Universal Force Field More...

#include <TorsionAngle.h>

Inheritance diagram for ForceFields::UFF::TorsionAngleContrib:

List of all members.

Public Member Functions
	TorsionAngleContrib ()
	TorsionAngleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double bondOrder23, int atNum2, int atNum3, RDKit::Atom::HybridizationType hyb2, RDKit::Atom::HybridizationType hyb3, const AtomicParams *at2Params, const AtomicParams *at3Params, bool endAtomIsSP2=false)
	Constructor.
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position
void	scaleForceConstant (unsigned int count)

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Detailed Description

the torsion term for the Universal Force Field

Definition at line 24 of file TorsionAngle.h.

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Constructor & Destructor Documentation

ForceFields::UFF::TorsionAngleContrib::TorsionAngleContrib

(

)

[inline]

Definition at line 26 of file TorsionAngle.h.

ForceFields::UFF::TorsionAngleContrib::TorsionAngleContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		double	bondOrder23,
		int	atNum2,
		int	atNum3,
		RDKit::Atom::HybridizationType	hyb2,
		RDKit::Atom::HybridizationType	hyb3,
		const AtomicParams *	at2Params,
		const AtomicParams *	at3Params,
		bool	endAtomIsSP2 = false
	)

Constructor.

The torsion is between atom1 - atom2 - atom3 - atom4 (i.e the angle between bond atom1-atom2 and bond atom3-atom4 while looking down bond atom2-atom3)

Parameters:

	owner	pointer to the owning ForceField
	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
	bondOrder23	order of the torsional bond between atoms 2 and 3 (as a double)
	atNum2	atomic number of atom2
	atNum3	atomic number of atom3
	hyb2	hybridization of atom2
	hyb3	hybridization of atom3
	at2Params	pointer to the parameters for atom 2
	at3Params	pointer to the parameters for atom 3
	endAtomIsSP2	(optional) This boolean is used to signal whether either atom1 or atom4 are RDKit::Atom::SP2 hybridized. This triggers a special case when either of these cases holds: atom1 is RDKit::Atom::SP2, atom2 is RDKit::Atom::SP2 and atom3 is RDKit::Atom::SP3 atom4 is RDKit::Atom::SP2, atom3 is RDKit::Atom::SP2 and atom2 is RDKit::Atom::SP3

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Member Function Documentation

double ForceFields::UFF::TorsionAngleContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::TorsionAngleContrib::getGrad	(	double *	pos,
		double *	grad
	)			const [virtual]

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::TorsionAngleContrib::scaleForceConstant

(

unsigned int

count

)

[inline]

Definition at line 66 of file TorsionAngle.h.

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

• TorsionAngle.h

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