| 1 |
tim |
2440 |
/********************************************************************** |
| 2 |
|
|
chiral.h - Detect chiral atoms and molecules. |
| 3 |
|
|
|
| 4 |
|
|
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
| 5 |
|
|
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
| 6 |
|
|
|
| 7 |
|
|
This file is part of the Open Babel project. |
| 8 |
|
|
For more information, see <http://openbabel.sourceforge.net/> |
| 9 |
|
|
|
| 10 |
|
|
This program is free software; you can redistribute it and/or modify |
| 11 |
|
|
it under the terms of the GNU General Public License as published by |
| 12 |
|
|
the Free Software Foundation version 2 of the License. |
| 13 |
|
|
|
| 14 |
|
|
This program is distributed in the hope that it will be useful, |
| 15 |
|
|
but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 16 |
|
|
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 17 |
|
|
GNU General Public License for more details. |
| 18 |
|
|
***********************************************************************/ |
| 19 |
|
|
|
| 20 |
|
|
#ifndef OB_CHIRAL_H |
| 21 |
|
|
#define OB_CHIRAL_H |
| 22 |
|
|
|
| 23 |
|
|
#include "matrix.hpp" |
| 24 |
|
|
|
| 25 |
|
|
namespace OpenBabel |
| 26 |
|
|
{ |
| 27 |
|
|
OBAPI void GraphPotentials(OBMol &mol, std::vector<double> &pot); |
| 28 |
|
|
OBAPI void construct_g_matrix(OBMol &mol, std::vector<std::vector<double> > &m); |
| 29 |
|
|
OBAPI void construct_c_matrix(OBMol &mol, std::vector<std::vector<double > > &m); |
| 30 |
|
|
|
| 31 |
|
|
//! Calculate the signed volume for an atom. |
| 32 |
|
|
OBAPI double CalcSignedVolume(OBMol &mol,OBAtom*); |
| 33 |
|
|
|
| 34 |
|
|
OBAPI double signed_volume(const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d); |
| 35 |
|
|
OBAPI void GetChirality(OBMol &mol, std::vector<int> &chirality); |
| 36 |
|
|
|
| 37 |
|
|
//! Calculates parity of a vector of 4 items |
| 38 |
|
|
OBAPI int GetParity4Ref(vector<unsigned int> pref); |
| 39 |
|
|
OBAPI bool CorrectChirality(OBMol &mol, OBAtom *atm, atomreftype i=input, atomreftype o=output); |
| 40 |
|
|
} |
| 41 |
|
|
|
| 42 |
|
|
#endif // OB_CHIRAL_H |
| 43 |
|
|
|
| 44 |
|
|
//! \file chiral.h |
| 45 |
|
|
//! \brief Detect chiral atoms and molecules. |
