rotor.cpp File Reference

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/bond.h>
#include <openbabel/ring.h>
#include <openbabel/obiter.h>
#include <openbabel/oberror.h>
#include <openbabel/rotor.h>
#include <openbabel/graphsym.h>
#include <openbabel/elements.h>
#include <set>
#include <assert.h>
#include "torlib.h"

Namespaces
	OpenBabel

Macros
#define	M_PI   3.14159265358979323846
#define	OB_DEFAULT_DELTA   15.0

Functions
static bool	GetDFFVector (OBMol &, vector< int > &, OBBitVec &)
static bool	CompareRotor (const pair< OBBond *, int > &, const pair< OBBond *, int > &)

Detailed Description

Rotate dihedral angles according to rotor rules.

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Referenced by OBRotorRules::GetRotorIncrements(), and OBRotor::RemoveSymTorsionValues().

OB_DEFAULT_DELTA

#define OB_DEFAULT_DELTA   15.0

Default step resolution for a dihedral angle (in degrees)

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