haatom.h File Reference

#include "haconst.h"
#include "hastl.h"
#include "hastring.h"
#include "vec3d.h"

Go to the source code of this file.

Classes
class	MatPoint
	Point with a mass, charge and VdW parameters usually associated with an atom. More...
class	HaAtom
	Class to define Atom object. More...
class	MatPoint_double_map
struct	ElemStruct
Enumerations
enum	HYBRIDIZATION { NO_HYBRID, SP_HYBRID, SP2_HYBRID, SP3_HYBRID }
Variables
const int	ATOMREF_FULL = 0
const int	ATOMREF_NO_MOL = 1
const int	ATOMREF_NO_RES = 2
	Atom Reference Type to use in GetRef and FillRef.
const int	SphereFlag = 0x02
	Sphere representation.
const int	HeteroFlag = 0x04
	HETATM record.
const int	HydrogenFlag = 0x08
	Hydrogen atom.
const int	NormAtomFlag = 0x10
	Flag for a atom if it is not Hydrogen and not HeteroAtom.
const int	NonBondFlag = 0x20
const int	BreakFlag = 0x40
	Break in backbone.
const int	DisplayedFlag = 0x80
const int	HBDonorFlag = 0x100
	Indicate Hydrogen Donor status.
const int	HBAcceptorFlag = 0x200
	indicate hydrogen Acceptor status
const int	MAXELEMNO = 104
ElemStruct	ElementArr [MAXELEMNO]

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Detailed Description

Classes to define Atom object in HARLEM.

Author:

Igor Kurnikov

Date:

1997-2002

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