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
OBAtoma
OBAtomb
OBAtomc
OBAtomd
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 rab0
double rbc0

Used to store the atoms for this OBFFCostraint.

OBAtom * b
OBAtom * c
OBAtom * d

Used to store the gradients for this OBFFCalculation.


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