Loading...
Searching...
No Matches
internalcoord.h
Go to the documentation of this file.
/**********************************************************************
internalcoord.h - Handle OBInternalCoord class, Cartesian <=> Z-matrix
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
Some portions Copyright (C) 2003 by Michael Banck
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#ifndef OB_INTERNALCOORD_H
#define OB_INTERNALCOORD_H
#include <openbabel/babelconfig.h>
#include <stddef.h>
#ifndef OB_EXTERN
# define OB_EXTERN extern
#endif
namespace OpenBabel
{
class OBAtom;
class OBAPI OBInternalCoord
{
public:
//class members
OBAtom *_a;
OBAtom *_b;
OBAtom *_c;
double _dst;
double _ang;
double _tor;
OBInternalCoord(OBAtom *a= nullptr, OBAtom *b= nullptr, OBAtom *c= nullptr,
double dst = 0.0, double ang = 0.0, double tor = 0.0) :
_a(a), _b(b), _c(c), _dst(dst), _ang(ang), _tor(tor)
{}
};
} // end namespace
#endif // OB_INTERNALCOORD_H
OpenBabel::OBAtom
Atom class.
Definition atom.h:72
OpenBabel::OBInternalCoord::_ang
double _ang
Angle between this, _a, and _b (i.e., _a is the vertex).
Definition internalcoord.h:69
OpenBabel::OBInternalCoord::_a
OBAtom * _a
First connection for this atom (i.e., distance).
Definition internalcoord.h:65
OpenBabel::OBInternalCoord::_c
OBAtom * _c
Third reference atom (i.e., dihedral / torsion angle).
Definition internalcoord.h:67
OpenBabel::OBInternalCoord::_dst
double _dst
Distance between this atom and _a.
Definition internalcoord.h:68
OpenBabel::OBInternalCoord::_b
OBAtom * _b
Second reference atom (i.e., angle).
Definition internalcoord.h:66
OpenBabel::OBInternalCoord::_tor
double _tor
Torsional/dihedral angle between this, _a, _b, and _c.
Definition internalcoord.h:70
OpenBabel::OBInternalCoord::OBInternalCoord
OBInternalCoord(OBAtom *a=nullptr, OBAtom *b=nullptr, OBAtom *c=nullptr, double dst=0.0, double ang=0.0, double tor=0.0)
Constructor.
Definition internalcoord.h:73
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23