PIKAlgorithms.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.
*/

/*
 * Contains inverse kinematic
 * algorithms to be called on
 * chains.
*/

#ifndef PIK_ALGORITHMS_H
#define PIK_ALGORITHMS_H

#include "PBasic.h"

typedef vector<ChainMove> IKSolution;
typedef vector<IKSolution> IKSolutions;

class PCCDSolver {
  public:

    PCCDSolver(PChain *loop, PAtom *effectorPrior, PAtom *effectorEnd, Vector3 goalPrior, Vector3 goalEnd);

    Real DoDescent();

    void GetGoals(Vector3 &goalPrior, Vector3 &goalEnd);

  private:
    PChain *m_chain;
    Vector3 m_goalPrior, m_goalEnd;
    PAtom *m_effectorPrior, *m_effectorEnd;

    /* Degrees of freedom in the chain. */
    vector<PBond *> m_DOFs;

    /* Current iteration of CCD algorithm. */
    int m_ccdIter;

    void UpdateSides(const Vector3 &axisOfRotation, const Vector3 &basePrior, const Vector3 &atom,
                        const Vector3 &goal, Real &k1, Real &k2);

};

class PProteinCCDSolver {
  public:

    PProteinCCDSolver(PProtein *loop);

    PProteinCCDSolver(PProtein *loop, ProteinSide side);
    ~PProteinCCDSolver() { delete m_solver; }

    Real DoDescent() { return m_solver->DoDescent(); }

  private:
    PCCDSolver *m_solver;

    void ConstructorHelper(PProtein *loop, ProteinSide side, Vector3 goalPrior, Vector3 goalEnd);
};


class PExactIKSolver {
  public:

    static IKSolutions FindSolutions(PProtein *loop,int Res_indices_to_use[3]);
    static IKSolutions FindSolutions(PProtein *loop, int Res_indices_to_use[3], Vector3 *endPriorG, Vector3 *endG, Vector3 *endNextG);
  private:
    static double AngleBetweenVectors(Vector3 n1,Vector3 n2);

};


#endif

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