source: molecuilder/src/parser.hpp@ 669a7e

/** \file parsing.hpp
 *
 * Definitions of various class functions for the parsing of value files.
 *
 */


#ifndef PARSING_HPP_
#define PARSING_HPP_

using namespace std;

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

// ======================================= DEFINES ==========================================

#define EnergySuffix ".energy.all"
#define HcorrectionSuffix ".Hcorrection.all"
#define ForcesSuffix ".forces.all"
#define ShieldingSuffix ".sigma_all.csv"
#define ShieldingPASSuffix ".sigma_all_PAS.csv"
#define ShieldingFragmentSuffix ".sigma_all_fragment.all"
#define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
#define TimeSuffix ".speed"
#define EnergyFragmentSuffix ".energyfragment.all"
#define HcorrectionFragmentSuffix ".Hcorrectionfragment.all"
#define ForceFragmentSuffix ".forcefragment.all"
#define OrderSuffix ".Order"

// ======================================= FUNCTIONS ==========================================

bool FilePresent(const char *filename, bool test);
bool TestParams(int argc, char **argv);


// ======================================= CLASS MatrixContainer =============================

class MatrixContainer {
        public:
                double ***Matrix;
                int **Indices;
                char *Header;
                int MatrixCounter;
                int *RowCounter;
                int ColumnCounter;

        MatrixContainer();
        virtual ~MatrixContainer();

        bool ParseMatrix(const char *name, int skiplines, int skipcolumns, int MatrixNr);
        virtual bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
        bool AllocateMatrix(char *GivenHeader, int MCounter, int *RCounter, int CCounter);
        bool ResetMatrix();
        double FindMinValue();
        double FindMaxValue();
        bool SetLastMatrix(double value, int skipcolumns);
        bool SetLastMatrix(double **values, int skipcolumns);
        //bool ParseIndices();
        //bool SumSubValues();
        bool SumSubManyBodyTerms(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int Order);
        bool WriteTotalFragments(const char *name, const char *prefix);
        bool WriteLastMatrix(const char *name, const char *prefix, const char *suffix);
};

// ======================================= CLASS EnergyMatrix =============================

class EnergyMatrix : public MatrixContainer {
        public:
                bool ParseIndices();
                bool SumSubEnergy(class EnergyMatrix &Fragments, class EnergyMatrix *CorrectionFragments, class KeySetsContainer &KeySet, int Order, double sign);
                bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
};

// ======================================= CLASS ForceMatrix =============================

class ForceMatrix : public MatrixContainer {
        public:
                bool ParseIndices(char *name);
                bool SumSubForces(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, int Order, double sign);
                bool ParseFragmentMatrix(char *name, char *prefix, string suffix, int skiplines, int skipcolumns);
};

// ======================================= CLASS KeySetsContainer =============================

class KeySetsContainer {
        public:
                int **KeySets;
                int *AtomCounter;
                int FragmentCounter;
                int Order;
                int *FragmentsPerOrder;
                int **OrderSet;

        KeySetsContainer();
        ~KeySetsContainer();

        bool ParseKeySets(const char *name, const int *ACounter, const int FCounter);
        bool ParseManyBodyTerms();
        bool Contains(const int GreaterSet, const int SmallerSet);
};

// ======================================= END =============================================

#endif /*PARSING_HPP_*/