OBFFConstraint Class Reference

#include <openbabel/forcefield.h>

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

Detailed Description

Internal class for OBForceField to hold constraints.

Since

version 2.2

Constructor & Destructor Documentation

OBFFConstraint()

OBFFConstraint ( )

inline

Constructor.

~OBFFConstraint()

~OBFFConstraint ( )

inline

Destructor.

Member Function Documentation

GetGradient()

vector3 GetGradient ( int  a )

inline

Member Data Documentation

factor

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().

constraint_value

double constraint_value

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

rab0

double rab0

rbc0

double rbc0

type

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().

ia

int ia

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

ib

int ib

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

ic

int ic

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

id

int id

Referenced by OBFFConstraints::AddTorsionConstraint().

a

OBAtom* a

Used to store the atoms for this OBFFCostraint.

b

OBAtom * b

c

OBAtom * c

d

OBAtom * d

grada

vector3 grada

Used to store the gradients for this OBFFCalculation.

gradb

vector3 gradb

gradc

vector3 gradc

gradd

vector3 gradd

---

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

• forcefield.h