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

Detailed Description

Internal class for OBForceField to hold constraints.

Since:
version 2.2

Constructor & Destructor Documentation

OBFFConstraint (  )  [inline]

Constructor.

~OBFFConstraint (  )  [inline]

Destructor.

Member Function Documentation

vector3 GetGradient ( int  a  )  [inline]

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

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