PProteinResidue.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 __PPROTEIN_RESIDUE_H
#define __PPROTEIN_RESIDUE_H

#include "PResidue.h"
#include "PBasic.h"

using namespace std;
class PProtein;


class PProteinResidue: public PResidue {
 public:
  PProteinResidue(PProtein *loop, const string &shellName): PResidue((PChain *) loop,shellName) {currRot=0;}

  PProteinResidue(PProtein *loop, const string &shellName, PResidueSpec &spec): PResidue((PChain *) loop,shellName,spec) 
{currRot=0;}

  PProteinResidue(PProtein *loop, const string &shellName, PResidue *toConnect): PResidue((PChain *) loop,shellName,toConnect) 
{currRot=0;}

  PProteinResidue(PProtein *loop, const string &shellName, PResidueSpec &spec, PResidue *toConnect): PResidue((PChain *) 
loop,shellName,spec,toConnect) 
{currRot=0;}

  PProteinResidue *NextResidue() { return (PProteinResidue *) PResidue::NextResidue(); }

  PProteinResidue *PreviousResidue() { return (PProteinResidue *) PResidue::PreviousResidue(); }

  PProtein *getProtein() { return (PProtein *) PResidue::getChain(); } 

  void ResetSideChain();

  bool ApplyRotamer();

  bool ApplyRotamer(int index);

  void SaveSideChain();


  void SetPhi(Real phi);

  Real GetPhi();

  void SetPsi(Real psi);

  Real GetPsi();

  void SetChi(Real chi, int index);

  Real GetChi(int index);

 private:

  //given list of chi angles, rotate side chain and check for collision.
  bool TryApplyRotamer(const vector<Real> &rotamer);

  //use by rotamer
  unsigned currRot;
  vector<Real> originalAngle;

};
















#endif

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