mol.cpp File Reference

#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/bond.h>
#include <openbabel/ring.h>
#include <openbabel/rotamer.h>
#include <openbabel/phmodel.h>
#include <openbabel/bondtyper.h>
#include <openbabel/obiter.h>
#include <openbabel/builder.h>
#include <openbabel/kekulize.h>
#include <openbabel/internalcoord.h>
#include <openbabel/math/matrix3x3.h>
#include <openbabel/obfunctions.h>
#include <openbabel/elements.h>
#include <openbabel/stereo/tetrahedral.h>
#include <openbabel/stereo/cistrans.h>
#include <sstream>
#include <set>

Namespaces
	OpenBabel

Macros
#define	OBAtomIncrement   100
#define	OBBondIncrement   100
#define	OBAtomIncrement   100
#define	OBBondIncrement   100

Functions
bool	SortVVInt (const vector< int > &a, const vector< int > &b)
bool	SortAtomZ (const pair< OBAtom *, double > &a, const pair< OBAtom *, double > &b)
static bool	OBComparePairSecond (const pair< OBAtom *, unsigned int > &a, const pair< OBAtom *, unsigned int > &b)
static bool	OBComparePairFirst (const pair< OBAtom *, unsigned int > &a, const pair< OBAtom *, unsigned int > &b)
static void	ClassCount (vector< pair< OBAtom *, unsigned int > > &vp, unsigned int &count)
static void	CreateNewClassVector (vector< pair< OBAtom *, unsigned int > > &vp1, vector< pair< OBAtom *, unsigned int > > &vp2)
static bool	IsSuppressibleHydrogen (OBAtom *atom)
static bool	AtomIsNSOP (OBAtom *atom)
static double	CorrectedBondRad (unsigned int elem, unsigned int hyb)
static void	DeleteStereoOnAtom (OBMol &mol, OBStereo::Ref atomId)
bool	WriteTitles (ostream &ofs, OBMol &mol)
static bool	validAdditionalBond (OBAtom *a, OBAtom *n)
static bool	IsNotCorH (OBAtom *atom)

Variables
bool	SwabInt = (STPTR[0]!=0)

Detailed Description

Handle molecules. Implementation of OBMol.

Macro Definition Documentation

OBAtomIncrement [1/2]

#define OBAtomIncrement   100

Referenced by OBMol::AddAtom(), and OBMol::NewAtom().

OBBondIncrement [1/2]

#define OBBondIncrement   100

Referenced by OBMol::AddBond(), and OBMol::NewBond().

OBAtomIncrement [2/2]

#define OBAtomIncrement   100

OBBondIncrement [2/2]

#define OBBondIncrement   100