rotor.cpp File Reference

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 &)

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Detailed Description

Rotate dihedral angles according to rotor rules.

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Define Documentation

#define OB_DEFAULT_DELTA   10.0

Default step resolution for a dihedral angle (in degrees).

Referenced by OBRotorRules::GetRotorIncrements(), and OBRotorRules::ParseLine().