PhiPsiOmegaPreAngle.h

/*  This file is part of Victor.

    Victor 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 3 of the License, or
    (at your option) any later version.

    Victor 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 Victor.  If not, see <http://www.gnu.org/licenses/>.
 */


#ifndef _PHIPSIOMEGAPREANGLE_H_
#define _PHIPSIOMEGAPREANGLE_H_


// Includes:
#include <TorsionPotential.h>
#include <vector>
#include <Spacer.h>
#include <AminoAcidCode.h>

// Global constants, typedefs, etc. (to avoid):

using namespace Victor::Biopool;
using namespace Victor::Energy;
using namespace Victor;
namespace Victor { namespace Energy {

    class PhiPsiOmegaPreAngle : public TorsionPotential {
    public:

        // CONSTRUCTORS/DESTRUCTOR:
        PhiPsiOmegaPreAngle(int SET_ARC1 = 10, int SET_ARC2 = 40,
                string knownledge = "data/tor.par");

        virtual ~PhiPsiOmegaPreAngle() {
            pResetData();
        }

        // PREDICATES:
        virtual long double calculateEnergy(Spacer& sp);
        virtual long double calculateEnergy(Spacer& sp, unsigned int index1,
                unsigned int index2);
        virtual long double calculateEnergy(AminoAcid& aa);

        virtual long double calculateEnergy(AminoAcid& aa, Spacer& sp) {
            return calculateEnergy(aa);
        }

        virtual long double calculateEnergy(AminoAcid& diheds, AminoAcidCode code) {
            ERROR("ERROR. NOT IMPLEMENTED FOR THIS CLASS.", exception)
        }

        virtual double pReturnMaxPropensities(int amino);
        virtual double pReturnMaxPropensitiesPreAngle(int amino, int prephi, int prepsi);
        virtual int sGetPropBin2(double p);
        // MODIFIERS:
        virtual void setArcStep(int n);
        virtual int setRange_Omega(int n);

        // OPERATORS:

    protected:

        // HELPERS:
        virtual void pConstructData();
        virtual void pResetData();
        virtual double pGetMaxPropensities(int amino);
        virtual double pGetMaxPropensities(int amino, int prephi, int prepsi);
        virtual void sAddProp(int code, int x, int y, int z, int m, int n);
        virtual int sGetPropBin(double p);
        virtual int sGetPropOmegaBin(double p);
        virtual void pConstructMaxPropensities();
    private:

        // ATTRIBUTES:
        string TOR_PARAM_FILE; // File with prop torsion angles
        int RANGE_OMEGA;
        int ARC_STEP; // important: must be a divisior of 360 !!!!
        int ARC_STEP2; // the Arcstep for the pre-angles
        int SIZE_OF_TABLE; // "granularity" props
        int SIZE_OF_TABLE2; //"granularity" props for pre-angles
        int amino_count[AminoAcid_CODE_SIZE]; // total number of entries for all amino acids
        vector<vector<vector<vector<vector<vector<int>* >* >* >* >* > propensities;
        vector<vector<vector<vector<vector<int>* >* >* >* > all_propensities;
        double total;
        vector<double> amino_max_propensities; //vector with max amino propensities
        // according to knowledge.
        vector<vector<vector<double>* >* > amino_max_propensities_pre_angle;

    };

    // ---------------------------------------------------------------------------
    //                            PhiPsiOmegaPreAngle
    // -----------------x-------------------x-------------------x-----------------
}} // namespace
#endif// _PHIPSIOMEGAPREANGLE_H_