rotamer.h

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/**********************************************************************
rotamer.h - Handle rotamer list data.
 
Copyright (C) 1998-2000 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#ifndef OB_ROTAMER_H
#define OB_ROTAMER_H

#include <vector>
#include <map>

#if HAVE_FSTREAM
#include <fstream>
#elif HAVE_FSTREAM_H
#include <fstream.h>
#endif

#include "mol.h"
#include "rotor.h"
#include "generic.h"

namespace OpenBabel
{

class OBAPI OBRotamerList : public OBGenericData
{
    unsigned int                         _NBaseCoords;
    std::vector<double*>                       _c;
    std::vector<std::vector<double> >               _vres;
    std::vector<unsigned char*>               _vrotamer;
    std::vector<std::pair<OBAtom**,std::vector<int> > > _vrotor;

    OBRotamerList(const OBRotamerList &cpy) : OBGenericData(cpy)
    {}
    OBRotamerList& operator =(const OBRotamerList &)
    {
        return *this;
    }

public:
    OBRotamerList()
    {
        _NBaseCoords=0;
        _type= OBGenericDataType::RotamerList;
        _attr="RotamerList";
    }
    ~OBRotamerList();
    void Setup(OBMol&,OBRotorList&);
    void Setup(OBMol&,unsigned char*,int);
    unsigned int NumRotors()   const
    {
        return (unsigned int)_vrotor.size();
    }
    unsigned int NumRotamers() const
    {
        return (unsigned int)_vrotamer.size();
    }
    void AddRotamer(double*);
    void AddRotamer(int *arr);
    void AddRotamer(unsigned char *arr);
    void AddRotamers(unsigned char*,int);
    void GetReferenceArray(unsigned char*);
    void ExpandConformerList(OBMol&,std::vector<double*>&);
    std::vector<unsigned char*>::iterator BeginRotamer()
    {
        return _vrotamer.begin();
    }
    std::vector<unsigned char*>::iterator EndRotamer()
    {
        return _vrotamer.end();
    }

    // Support for internal storage of base coordinate sets that
    // rotamers operate on

    std::vector<double*> CreateConformerList(OBMol& mol);

    void SetBaseCoordinateSets(OBMol& mol)
    {
        SetBaseCoordinateSets(mol.GetConformers(),mol.NumAtoms());
    }

    void SetBaseCoordinateSets(std::vector<double*> bc, unsigned int N);

    unsigned int NumBaseCoordinateSets() const
    {
        return (unsigned int)_c.size();
    }

    double *GetBaseCoordinateSet(unsigned int i)
    {
        return (i<_c.size()) ? _c[i] : NULL;
    }

    unsigned int NumAtoms() const
    {
        return _NBaseCoords;
    }
};

int Swab(int);

}

#endif // OB_ROTAMER_H

---

This file is part of the documentation for Open Babel, version 2.0.2.

Documentation copyright © 1998-2005, the Open Babel Developers.
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