chiral.h

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