OBFFConstraint Class Reference

Internal class for OBForceField to hold constraints. More...

#include <openbabel/forcefield.h>

List of all members.

Public Member Functions
	OBFFConstraint ()
	~OBFFConstraint ()
vector3	GetGradient (int a)
Public Attributes
double	factor
double	constraint_value
double	rab0
double	rbc0
int	type
int	ia
int	ib
int	ic
int	id
OBAtom *	a
OBAtom *	b
OBAtom *	c
OBAtom *	d
vector3	grada
vector3	gradb
vector3	gradc
vector3	gradd

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Detailed Description

Internal class for OBForceField to hold constraints.

Since:

version 2.2

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Constructor & Destructor Documentation

OBFFConstraint

(

)

[inline]

Constructor.

~OBFFConstraint

(

)

[inline]

Destructor.

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Member Function Documentation

vector3 GetGradient

(

int

a

)

[inline]

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Member Data Documentation

double factor

Used to store the contraint energy for this OBFFConstraint.

Referenced by OBFFConstraints::AddAngleConstraint(), OBFFConstraints::AddAtomConstraint(), OBFFConstraints::AddAtomXConstraint(), OBFFConstraints::AddAtomYConstraint(), OBFFConstraints::AddAtomZConstraint(), OBFFConstraints::AddDistanceConstraint(), and OBFFConstraints::AddTorsionConstraint().

double constraint_value

Referenced by OBFFConstraints::AddAngleConstraint(), OBFFConstraints::AddDistanceConstraint(), and OBFFConstraints::AddTorsionConstraint().

double rab0

double rbc0

int type

Used to store the contraint type for this OBFFConstraint.

Referenced by OBFFConstraints::AddAngleConstraint(), OBFFConstraints::AddAtomConstraint(), OBFFConstraints::AddAtomXConstraint(), OBFFConstraints::AddAtomYConstraint(), OBFFConstraints::AddAtomZConstraint(), OBFFConstraints::AddDistanceConstraint(), OBFFConstraints::AddIgnore(), and OBFFConstraints::AddTorsionConstraint().

int ia

Referenced by OBFFConstraints::AddAngleConstraint(), OBFFConstraints::AddAtomConstraint(), OBFFConstraints::AddAtomXConstraint(), OBFFConstraints::AddAtomYConstraint(), OBFFConstraints::AddAtomZConstraint(), OBFFConstraints::AddDistanceConstraint(), OBFFConstraints::AddIgnore(), and OBFFConstraints::AddTorsionConstraint().

int ib

Referenced by OBFFConstraints::AddAngleConstraint(), OBFFConstraints::AddDistanceConstraint(), and OBFFConstraints::AddTorsionConstraint().

int ic

Referenced by OBFFConstraints::AddAngleConstraint(), and OBFFConstraints::AddTorsionConstraint().

int id

Referenced by OBFFConstraints::AddTorsionConstraint().

OBAtom* a

Used to store the atoms for this OBFFCostraint.

OBAtom * b

OBAtom * c

OBAtom * d

vector3 grada

Used to store the gradients for this OBFFCalculation.

vector3 gradb

vector3 gradc

vector3 gradd

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

• forcefield.h