Rotate dihedral angles according to rotor rules. More...

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/rotor.h>
#include "torlib.h"

Namespaces
namespace	OpenBabel
Defines
#define	OB_DEFAULT_DELTA 10.0
Functions
static bool	GetDFFVector (OBMol &, vector< int > &, OBBitVec &)
static bool	CompareRotor (const pair< OBBond , int > &, const pair< OBBond , int > &)
static double	MinimumPairRMS (OBMol &, double , double , bool &)

Detailed Description

Rotate dihedral angles according to rotor rules.

Define Documentation

#define OB_DEFAULT_DELTA 10.0

Default step resolution for a dihedral angle (in degrees)