src/globalsearch/obeigenconv.h

/**********************************************************************
  obeigenconv - Collection of functions to convert between Eigen and
  OpenBabel vectors / matrices

  Copyright (C) 2011 by David C. Lonie

  This file is part of the Avogadro molecular editor project.
  For more information, see <http://avogadro.openmolecules.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 OBEIGENCONV_H
#define OBEIGENCONV_H

#include <openbabel/math/vector3.h>
#include <openbabel/math/matrix3x3.h>

#include <Eigen/Core>

namespace Avogadro {

  inline Eigen::Matrix3d OB2Eigen(const OpenBabel::matrix3x3 &obm)
  {
    Eigen::Matrix3d mat;
    mat(0,0)=obm.Get(0,0);mat(0,1)=obm.Get(0,1);mat(0,2)=obm.Get(0,2);
    mat(1,0)=obm.Get(1,0);mat(1,1)=obm.Get(1,1);mat(1,2)=obm.Get(1,2);
    mat(2,0)=obm.Get(2,0);mat(2,1)=obm.Get(2,1);mat(2,2)=obm.Get(2,2);
    return mat;
  }

  inline OpenBabel::matrix3x3 Eigen2OB(const Eigen::Matrix3d &mat)
  {
    OpenBabel::matrix3x3 obm;
    obm.Set(0,0,mat(0,0));obm.Set(0,1,mat(0,1));obm.Set(0,2,mat(0,2));
    obm.Set(1,0,mat(1,0));obm.Set(1,1,mat(1,1));obm.Set(1,2,mat(1,2));
    obm.Set(2,0,mat(2,0));obm.Set(2,1,mat(2,1));obm.Set(2,2,mat(2,2));
    return obm;
  }

  inline Eigen::Vector3d OB2Eigen(const OpenBabel::vector3 &obv)
  {
    Eigen::Vector3d vec (obv.x(), obv.y(), obv.z());
    return vec;
  }

  inline OpenBabel::vector3 Eigen2OB(const Eigen::Vector3d &vec)
  {
    OpenBabel::vector3 obv (vec.x(), vec.y(), vec.z());
    return obv;
  }
}
#endif

---