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 &)

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).

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