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
