transforms.hpp

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// -*- mode: c++; indent-tabs-mode: nil; -*-
//
//The Biomolecule Toolkit (BTK) is a C++ library for use in the
//modeling, analysis, and design of biological macromolecules.
//Copyright (C) 2005-2006, Tim Robertson <kid50@users.sourceforge.net>,
//                         Chris Saunders <ctsa@users.sourceforge.net>
//
//This program is free software; you can redistribute it and/or modify
//it under the terms of the GNU Lesser General Public License as published
//by the Free Software Foundation; either version 2.1 of the License, or (at
//your option) any later version.
//
//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
//Lesser General Public License for more details.
//
//You should have received a copy of the GNU Lesser General Public License
//along with this program; if not, write to the Free Software Foundation,
//Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.


#ifndef BTK_ALGORITHMS_TRANSFORMS_HPP
#define BTK_ALGORITHMS_TRANSFORMS_HPP

#include <btk/core/algorithms/properties.hpp>
#include <btk/core/math/rotation.hpp>

namespace BTK {
namespace ALGORITHMS {


template <typename AtomIterator>
void
translate(AtomIterator begin,
          AtomIterator end,
          BTK::MATH::BTKVector const & T)
{
  for (;begin!=end;++begin) {
    begin->set_position(begin->position()+T);
  }
}

template <typename AtomIterator>
void
center(AtomIterator begin,
       AtomIterator end)
{
  BTK::MATH::BTKVector COM(geometric_center(begin,end));

  translate(begin,end,-COM);
}

template <typename AtomIterator1,typename AtomIterator2>
void
align_centers(AtomIterator1 fixed_begin,
              AtomIterator1 fixed_end,
              AtomIterator2 mobile_begin,
              AtomIterator2 mobile_end)
 {
   BTK::MATH::BTKVector fixedCOM(geometric_center(fixed_begin,fixed_end));
   BTK::MATH::BTKVector COM(geometric_center(mobile_begin,mobile_end));
  translate(mobile_begin,mobile_end,fixedCOM-COM);
 }


template <typename AtomIterator>
void
rotate(AtomIterator begin,
       AtomIterator end,
       double phi,
       double theta,
       double psi,
       BTK::MATH::BTKVector const & fixed_point)
{
  using BTK::MATH::create_rotation_matrix;

  BTK::MATH::BTKMatrix R(create_rotation_matrix(phi,theta,psi));
  BTK::MATH::BTKVector T(prec_prod(R,-fixed_point)+fixed_point);

  for(; begin != end; ++begin) {
    begin->set_position(prec_prod(R,begin->position())+T);
  }
}

template <typename AtomIterator>
inline
void
rotate(AtomIterator begin,
       AtomIterator end,
       double phi,
       double theta,
       double psi)
{
  rotate(begin,end,phi,theta,psi,
         geometric_center(begin,end));
}

template <typename AtomIterator>
void
rotate(AtomIterator begin,
       AtomIterator end,
       BTK::MATH::BTKVector const & axis,
       double theta,
       BTK::MATH::BTKVector const & fixed_point)
{
  using BTK::MATH::create_rotation_matrix;
  BTK::MATH::BTKMatrix R(create_rotation_matrix(axis,theta));
  BTK::MATH::BTKVector T(prec_prod(R,-fixed_point)+fixed_point);

  for(; begin != end; ++begin) {
    begin->set_position(prec_prod(R,begin->position())+T);
  }
}

template <typename AtomIterator>
inline
void
rotate(AtomIterator begin,
       AtomIterator end,
       BTK::MATH::BTKVector const & axis,
       double theta)
{
  rotate(begin,end,axis,theta,
         geometric_center(begin,end));
}

template <typename AtomIterator>
void
rotate(AtomIterator  begin,
       AtomIterator end,
       BTK::MATH::BTKMatrix const & R)
{
  for (; begin != end; ++begin)
    begin->set_position(prec_prod(R,begin->position()));
}

template <typename AtomIterator>
void
transform(AtomIterator begin,
          AtomIterator end,
          BTK::MATH::BTKMatrix const & R,
          BTK::MATH::BTKVector const & T)
{
  for(;begin!=end;++begin) {
    begin->set_position(prec_prod(R,begin->position())+T);
  }
}

} // namespace ALGORITHMS
} // namespace BTK

#endif 

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