optimize.h

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/* This file is part of Cloudy and is copyright (C)1978-2023 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */

#ifndef OPTIMIZE_H_
#define OPTIMIZE_H_

#include "energy.h"
#include "flux.h"
#include "lines.h"

void optimize_do();

void vary_input(bool *lgLimOK, int grid_index);

void optimize_subplex(long int n, 
          double tol, 
          long int maxnfe, 
          long int mode, 
          realnum scale[], 
          realnum x[], 
          realnum *fx, 
          long int *nfe, 
          realnum work[], 
          long int iwork[], 
          long int *iflag);

const realnum VRSNEW = realnum(5.00);

typedef double chi2_type;

const chi2_type BIG_CHI2 = chi2_type(FLT_MAX);

void optimize_phymir(realnum[],const realnum[],long,chi2_type*,realnum);

chi2_type optimize_func(const realnum param[], int grid_index = -1);

/* varypar.h */
const long LIMEXT = 5L;
const long LIMPAR = 20L;

extern string chOptimFileName; /* name of output file from optimization run */

typedef enum { PHYMIR_ILL, PHYMIR_SEQ, PHYMIR_FORK, PHYMIR_MPI } phymir_mode;

// this struct is written straight to a binary file, so it should be
// self-contained and NOT contain any pointers to other data!
// this also implies that only POD types are allowed here
template<class X, class Y = X, int NP = 32, int NSTR = 32>
class phymir_state
{
        X p_xmax;
        Y p_ymax;
        X p_xp[2*NP+1][NP];
        Y p_yp[2*NP+1];
        X p_absmin[NP];
        X p_absmax[NP];
        X p_varmin[NP];
        X p_varmax[NP];
        X p_a2[NP][NP];
        X p_c1[NP];
        X p_c2[NP];
        X p_xc[NP];
        X p_xcold[NP];
        X p_vers;
        X p_toler;
        X p_dmax;
        X p_dold;
        Y p_ymin;
        int32 p_dim;
        int32 p_sdim;
        int32 p_nvar;
        int32 p_noptim;
        int32 p_maxiter;
        int32 p_jmin;
        int32 p_maxcpu;
        int32 p_curcpu;
        phymir_mode p_mode;
        char p_chState[NSTR];
        char p_chStr1[NSTR];
        char p_chStr2[NSTR];
        char p_chStr3[NSTR];

        // ONLY data items BEFORE this item will be written to the state file
        Y (*p_func)(const X[],int);

        // private methods
        void p_clear1();
        void p_wr_state(const char*) const;
        void p_rd_state(const char*);
        Y p_execute_job( const X[], int, int );
        // p_execute_job_parallel MUST be const, otherwise changes by child processes may be lost!
        void p_execute_job_parallel( const X[], int, int ) const;
        void p_barrier( int, int );
        void p_process_output(int, int );
        void p_evaluate_hyperblock();
        void p_setup_next_hyperblock();
        void p_reset_hyperblock();
        void p_phygrm( X[][NP], int );
        bool p_lgLimitExceeded(const X[]) const;
        X p_delta( int i, int j ) const { return ( i == j ) ? X(1.) : X(0.); }
        void p_reset_transformation_matrix();

public:
        // public methods, there should be no data here...
        phymir_state() { p_clear1(); }
        void clear() { p_clear1(); }
        void init_minmax( const X[], const X[], int );
        void init_state_file_name( const char* );
        void init_strings( const string&, const string&, const char* );
        void initial_run( Y (*)(const X[],int), int, const X[], const X[], X, int, phymir_mode, int );
        void continue_from_state( Y (*)(const X[],int), int, const char*, X, int, phymir_mode, int );
        void optimize();
        void optimize_with_restart();
        bool lgMaxIterExceeded() const { return ( p_noptim >= p_maxiter ); }
        bool lgInitialized() const { return ( p_nvar > 0 ); }
        bool lgConverged() const { return ( p_dmax <= p_toler ); }
        bool lgConvergedRestart() const;
        X xval( int i ) const { return p_xc[i]; }
        X xmin( int i ) const { return max(p_varmin[i],p_absmin[i]); }
        X xmax( int i ) const { return min(p_varmax[i],p_absmax[i]); }
        Y yval() const { return p_ymin; }
        int32 noptim() const { return p_noptim; }
};


struct t_optimize {

        bool lgVaryOn;
        bool lgNoVary;

        bool lgOptimr;

        bool lgInitialParse;

        bool lgOptimizeAsLinear[LIMPAR];

        realnum varmax[LIMPAR];
        realnum varmin[LIMPAR];

        realnum vparm[LIMEXT][LIMPAR];

        realnum vincr[LIMPAR];

        long int nvarxt[LIMPAR], 
          nvfpnt[LIMPAR];

        realnum OptIncrm[LIMPAR],
          varang[LIMPAR][2];

        long int nvary, 
          nparm,
          nRangeSet;
        bool lgVarOn;

        long int nIterOptim;

        vector<string> chColDen_label;
        vector<long> ion_ColDen; 
        vector<realnum> ColDen_Obs;         
        vector<realnum> ColDen_error;

        int nEmergent;
        vector<LineID> lineids;
        vector<realnum> errorwave;
        vector<long> ipobs;
        vector<realnum> xLineInt_Obs; 
        vector<realnum> xLineInt_error;

        vector<string> chTempLab;
        vector<long> ionTemp;
        vector<realnum> temp_obs;
        vector<realnum> temp_error;
        vector<string> chTempWeight;

        bool lgOptDiam;
        bool lgDiamInCM;
        chi2_type optDiam;
        chi2_type optDiamErr;

        vector<long> ContIndex;
        vector<Energy> ContEner;
        vector<Flux> ContNFnu;
        vector<chi2_type> ContNFnuErr;

        realnum OptGlobalErr;

        long int nOptimiz;

        bool lgOptimFlow;
        realnum optint;
        realnum optier;
        long int nTrOpt;
        bool lgTrOpt;
        bool lgOptimize;
        bool lgOptLum;
        int nOptLum;

        bool lgParallel;
        bool lgOptCont;
        long useCPU;

        char chVarFmt[LIMPAR][FILENAME_PATH_LENGTH_2];
        char chOptRtn[5];

        double SavGenericData[10];

        t_optimize()
        {
                for( long i=0; i < LIMPAR; ++i )
                        lgOptimizeAsLinear[i] = false;
        }
};
extern t_optimize optimize;

#endif /* OPTIMIZE_H_ */