00001 /********************************************************************** 00002 ring.h - Deal with rings, find smallest set of smallest rings (SSSR). 00003 00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. 00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison 00006 00007 This file is part of the Open Babel project. 00008 For more information, see <http://openbabel.sourceforge.net/> 00009 00010 This program is free software; you can redistribute it and/or modify 00011 it under the terms of the GNU General Public License as published by 00012 the Free Software Foundation version 2 of the License. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 ***********************************************************************/ 00019 00020 #ifndef OB_RING_H 00021 #define OB_RING_H 00022 00023 #include <deque> 00024 #include <algorithm> 00025 00026 // TODO: Make this work as a free-standing header 00027 // Currently only used in ring.cpp which imports mol.h beforehand 00028 #include <openbabel/bitvec.h> 00029 #include <openbabel/typer.h> 00030 00031 namespace OpenBabel 00032 { 00033 00034 class OBMol; 00035 class OBAtom; 00036 class OBBond; 00037 00038 // class introduction in ring.cpp 00039 class OBAPI OBRing 00040 { 00041 OBMol *_parent; 00042 public: 00043 //public data members 00044 std::vector<int> _path; 00045 OBBitVec _pathset; 00046 00048 00049 OBRing() {} 00051 OBRing(std::vector<int>& path, int size); 00052 OBRing(std::vector<int>& path, OBBitVec set) : _path(path), _pathset(set) {} 00053 OBRing(const OBRing &src); 00054 OBRing& operator=(const OBRing &src); 00056 00057 //member functions 00058 00060 int Size() const { return(_path.size()); } 00063 int PathSize() const { return(_path.size()); } 00064 00068 bool IsAromatic(); 00069 00071 void SetType(char *type); 00073 void SetType(std::string &type); 00075 char *GetType(); 00079 unsigned int GetRootAtom(); 00080 00082 bool IsMember(OBAtom *a); 00085 bool IsMember(OBBond *b); 00087 bool IsInRing(int i) 00088 { 00089 return(_pathset.BitIsOn(i)); 00090 } 00091 00093 void SetParent(OBMol *m) { _parent = m; } 00095 OBMol *GetParent() { return(_parent);} 00096 00103 bool findCenterAndNormal(vector3 & center, vector3 &norm1, vector3 &norm2); 00104 private: 00105 char _type[30]; 00106 }; 00107 00110 OBAPI bool CompareRingSize(const OBRing *,const OBRing *); 00111 00112 00116 class OBAPI OBRingSearch 00117 { 00118 std::vector<OBBond*> _bonds; 00119 std::vector<OBRing*> _rlist; 00120 public: 00121 OBRingSearch() {} 00122 ~OBRingSearch(); 00123 00125 void SortRings() 00126 { 00127 std::sort(_rlist.begin(),_rlist.end(),CompareRingSize); 00128 } 00130 void RemoveRedundant(int); 00132 void AddRingFromClosure(OBMol &,OBBond *); 00133 00134 bool SaveUniqueRing(std::deque<int>&,std::deque<int>&); 00135 00137 void WriteRings(); 00138 00140 00141 00142 std::vector<OBRing*>::iterator BeginRings() 00143 { 00144 return(_rlist.begin()); 00145 } 00147 std::vector<OBRing*>::iterator EndRings() 00148 { 00149 return(_rlist.end()); 00150 } 00152 }; 00153 00158 class OBAPI OBRTree 00159 { 00160 OBAtom *_atom; 00161 OBRTree *_prv; 00162 public: 00164 OBRTree(OBAtom*,OBRTree*); 00165 ~OBRTree() {} 00166 00168 int GetAtomIdx(); 00170 void PathToRoot(std::vector<OBAtom*>&); 00171 }; 00172 00173 } // end namespace OpenBabel 00174 00175 #endif // OB_RING_H 00176
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.