00001 /********************************************************************** 00002 chiral.h - Detect chiral atoms and molecules. 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_CHIRAL_H 00021 #define OB_CHIRAL_H 00022 00023 #include <vector> 00024 #include <openbabel/matrix.h> 00025 00026 namespace OpenBabel 00027 { 00028 OBAPI void GraphPotentials(OBMol &mol, std::vector<double> &pot); 00029 OBAPI void construct_g_matrix(OBMol &mol, std::vector<std::vector<double> > &m); 00030 OBAPI void construct_c_matrix(OBMol &mol, std::vector<std::vector<double > > &m); 00031 00033 OBAPI double CalcSignedVolume(OBMol &mol,OBAtom*,bool ReZeroZ=true); 00034 00035 OBAPI double signed_volume(const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d); 00036 OBAPI void GetChirality(OBMol &mol, std::vector<int> &chirality); 00037 00039 OBAPI int GetParity4Ref(std::vector<unsigned int> pref); 00040 OBAPI bool CorrectChirality(OBMol &mol, OBAtom *atm, atomreftype i=input, atomreftype o=output); 00041 } 00042 00043 #endif // OB_CHIRAL_H 00044
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.