utils_structural.hpp

/*
  This file is part of LOOS.
 
  LOOS (Lightweight Object-Oriented Structure library)
  Copyright (c) 2008, Tod D. Romo, Alan Grossfield
  Department of Biochemistry and Biophysics
  School of Medicine & Dentistry, University of Rochester
 
  This package (LOOS) 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 under version 3 of the License.
 
  This package 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.
 
  You should have received a copy of the GNU General Public License
  along with this program.  If not, see <http://www.gnu.org/licenses/>.
*/
 
 
 
 
#if !defined(LOOS_UTILS_STRUCTURAL_HPP)
#define LOOS_UTILS_STRUCTURAL_HPP
 
#include <vector>
 
#include <loos_defs.hpp>
#include <exceptions.hpp>
 
namespace loos {
 
  GCoord boxFromRemarks(const Remarks&);
 
  bool remarksHasBox(const Remarks&);
 
  AtomicGroup loadStructureWithCoords(const std::string& model, const std::string& cooords);
 
  AtomicGroup loadStructureWithCoords(const std::string& model, const std::string& type, const std::string& cooords);
 
  std::vector<uint> assignTrajectoryFrames(const pTraj& traj, const std::string& frame_index_spec, uint skip = 0, uint stride = 1);
 
};
 
#endif