PPhiPsiDistribution.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 PPHIPSIDISTRIBUTION_H
#define PPHIPSIDISTRIBUTION_H

#include <vector>
#include <iostream>
#include <fstream>
#include <math.h>
#include <map>

using namespace std;

class PPhiPsiDistribution {
  public:

  PPhiPsiDistribution() { }
        PPhiPsiDistribution(const vector< vector<double> > &v, const string &name="anything");
        
        /*
         * Prints a human-readable representation of this
         * PPhiPsiDistribution to the specified output stream.
   * Useful for debugging.
         */
        void print(ostream &out) const;

        /*
         * Given a Phi value <code>phi</code> and Psi value <code>psi</code>, return the probabilty of having them according to 
         * this distribution.
         */
        double getProbPhiPsi (double phi, double psi) const;

        /*
         * Given a Psi value <code>psiValue</code>, return a distribution of Phi.
         * The ith element in the output is the probability of phi in the ith interval given the psi value.
         */
        vector<double> getPhiDistribution (double psiValue) const;

        /*
         * Given a Phi value <code>phiValue</code>, return a distribution of Psi.
         * The ith element in the output is the probability of psi in the ith interval given the psi value.
         */
        vector<double> getPsiDistribution (double phiValue) const;

        /*
         * Unconditional probability of Phi.
         * The ith element in the output is the probability of phi in the ith interval if we do not have any priori knowledge on psi.
         */
        vector<double> getPhiDistribution() const { return PhiDistribution; }

        /*
         * Unconditional probability of psi.
         * The ith element in the output is the probability of psi in the ith interval if we do not have any priori knowledge on phi.
         */
        vector<double> getPsiDistribution() const { return PsiDistribution; }

        /*
         * Return true if the distribution is empty; false otherwise.
         */
        bool isEmpty() const { return distribution.empty(); }

  int numPhiIntervals() const { return PhiIntervalNum; }

  int numPsiIntervals() const { return PsiIntervalNum; }

        /*
         * Create a Ramachandran distribution using the distribution data in our database.
         */
        static map<string,PPhiPsiDistribution> generateRamachandran();

  private:
    string AA_Name;
    vector< vector<double> > distribution;
    vector<double> PhiDistribution;
    vector<double> PsiDistribution;
    int PhiIntervalNum;
    int PsiIntervalNum;
    double PhiIntervalSize;
    double PsiIntervalSize;

    int getPhiIntervalIdx (double phiValue) const;
    int getPsiIntervalIdx (double psiValue) const;
};

#endif

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