internalcoord.h Source File

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internalcoord.h
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    00001 /**********************************************************************
    00002 internalcoord.h - Handle OBInternalCoord class, Cartesian <=> Z-matrix
    00003
    00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
    00005 Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
    00006 Some portions Copyright (C) 2003 by Michael Banck
    00007
    00008 This file is part of the Open Babel project.
    00009 For more information, see <http://openbabel.org/>
    00010
    00011 This program is free software; you can redistribute it and/or modify
    00012 it under the terms of the GNU General Public License as published by
    00013 the Free Software Foundation version 2 of the License.
    00014
    00015 This program is distributed in the hope that it will be useful,
    00016 but WITHOUT ANY WARRANTY; without even the implied warranty of
    00017 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00018 GNU General Public License for more details.
    00019 ***********************************************************************/
    00020
    00021 #ifndef OB_INTERNALCOORD_H
    00022 #define OB_INTERNALCOORD_H
    00023
    00024 #include <openbabel/babelconfig.h>
    00025 #include <stddef.h>
    00026
    00027 #ifndef EXTERN
    00028 #  define EXTERN extern
    00029 #endif
    00030
    00031 namespace OpenBabel
    00032 {
    00033
    00034   class OBAtom;
    00035
    00061   class OBAPI OBInternalCoord
    00062   {
    00063   public:
    00064     //class members
    00065     OBAtom *_a;
    00066     OBAtom *_b;
    00067     OBAtom *_c;
    00068     double  _dst;
    00069     double  _ang;
    00070     double  _tor;
    00071
    00073   OBInternalCoord(OBAtom *a= NULL, OBAtom *b= NULL, OBAtom *c= NULL,
    00074                   double dst = 0.0, double ang = 0.0, double tor = 0.0) :
    00075     _a(a), _b(b), _c(c), _dst(dst), _ang(ang), _tor(tor)
    00076       {}
    00077   };
    00078
    00079 } // end namespace
    00080
    00081 #endif // OB_INTERNALCOORD_H
    00082

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