PDataCollector.h

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/*
    LoopTK: Protein Loop Kinematic Toolkit
    Copyright (C) 2007 Stanford University

    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; either version 2 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 General Public License for more details.

    You should have received a copy of the GNU General Public License along
    with this program; if not, write to the Free Software Foundation, Inc.,
    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/

#ifndef PDATA_COLLECTOR_H
#define PDATA_COLLECTOR_H

#include "PBasic.h"
#include "PConstants.h"
#include "PExtension.h"
#include "PIKAlgorithms.h"

typedef IKSolutions (*LoopConfFunction)(PProtein *loop);

class PDataCollector {
 public:
  
  PDataCollector(const string &cs2FileName, const string &pdbFileName,int loopStartResIndex, int loopEndResIndex);

  PDataCollector(const string &cs2FileName, PProtein *loop); 

  PDataCollector(const string &cs2FileName);

  void Clone(const string &newActivecs2Filename);

  void FindConformations(int amt, bool shouldBeCollisionFree);
  
  void FindConformations(int amt, LoopConfFunction FindOneConformation);


  void VisualizeLoop();

  void VisualizeConformationSpace();


 private:
  //helper functions
  void InitMembers(const string &cs2FileName);

  string m_cs2FileName;





};







#endif

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