delphi_data.h

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#ifndef CDELPHIDATA_H_
#define CDELPHIDATA_H_

#include <iostream>
#include <string>
#include <vector>
#include <memory> // std::shared_ptr

#include "../misc/misc_grid.h"
#include "../misc/misc_timer.h"
#include "../io/io_datatype.h"
#include "../interface/environment.h"
#include "../interface/interface_datacontainer.h"
#include "delphi_datamarshal.h"

using namespace std;

//-----------------------------------------------------------------------//

class CDelphiData:virtual public IDataContainer
{       
   private:
      shared_ptr<CDelphiDataMarshal> pddm;

      void flash() const;

      virtual void setMap();

        public:     
      CDelphiData(int argc,char* argv[],shared_ptr<CTimer> pTimer):pddm(new CDelphiDataMarshal(argc,argv,pTimer))
      {
#ifdef DEBUG_OBJECT
         cout << endl;
         cout << "****************************************************************\n";
         cout << "*                 CDelphiData is constructed                   *\n";
         cout << "****************************************************************\n";
#endif

         flash();
      
         pTimer->start(); // start to record program execution time

         pddm->read(pddm->strParamFile);
         
         pddm->updateParameters();
                 
         setMap();
                 
#ifdef DEBUG_DELPHI_MAP
         showMap("delphicpp_datacontainer.dat");
#endif   

         pddm.~shared_ptr(); // destroy the CDelphiDataMarshal object
      };
      
      CDelphiData(SMCCE * mcce_data,shared_ptr<CTimer> pTimer):pddm(new CDelphiDataMarshal(pTimer))
      {
#ifdef DEBUG_OBJECT
         cout << endl;
         cout << "****************************************************************\n";
         cout << "*                 CDelphiData is constructed                   *\n";
         cout << "****************************************************************\n";
#endif

         flash();

         pTimer->start(); // start to record program execution time

         /*
          * Get values from struct mcce_data instead of reading the parameter file.
          * The same constrains described in getStatement and getFunction must be applied here as well
          * in order to maintain consistency.
          */

         // equivalent to gsize = value in the parameter file
         pddm->iGrid = mcce_data->gsize;
         if (5 > pddm->iGrid || 2000 < pddm->iGrid) COutOfRange_GSIZE warning(pddm->iGrid);

         // equivalent to scale = value in the parameter file
         pddm->fScale = (mcce_data->grids_per_ang+0.01*(float)mcce_data->n_retry)/pow(2,mcce_data->del_runs-1);
         if (0.0 >= pddm->fScale || 40.0 <= pddm->fScale) COutofRange_SCALE warning(pddm->fScale);

         // equivalent to in(modpdb,file=\"apbs.pqr\",format=pqr) in the parameter file
         pddm->strPdbFile = mcce_data->pdbfile;
         pddm->iPdbFormatIn = mcce_data->pdbformat;

         // equivalent to indi = value in the parameter file
         pddm->fInDielec = mcce_data->indi;
         if (1000.0 < pddm->fInDielec) COutOfRange_INDI warning(pddm->fInDielec);

         // equivalent to exdi = value in the parameter file
         pddm->fExDielec = mcce_data->exdi;
         if (0.0 >= pddm->fExDielec || 1000.0 < pddm->fExDielec) COutOfRange_EXDI warning(pddm->fExDielec);

         // equivalent to ionrad = value in the parameter file
         pddm->fIonRadius = mcce_data->ionrad;
         if (0.0 > pddm->fIonRadius || 10.0 < pddm->fIonRadius) COutOfRange_IONRAD warning(pddm->fIonRadius);

         // equivalent to prbrad = value in the parameter file
         pddm->vctfProbeRadius[0] = mcce_data->prbrad;
         if (0.0 > pddm->vctfProbeRadius[0] || 10.0 <= pddm->vctfProbeRadius[0]) COutOfRange_PRBRAD warning(pddm->vctfProbeRadius[0]);

         // equivalent to salt = value in the parameter file
         pddm->vctfSalt[0] = mcce_data->salt;
         if (0.0 > pddm->vctfSalt[0] || 10.0 < pddm->vctfSalt[0]) COutOfRange_SALT warning(pddm->vctfSalt[0]);

         // equivalent to bndcon = value in the parameter file
         pddm->iBndyType = mcce_data->bndcon;

         /*
         if (3 == mcce_data->bndcon)
         {
            // equivalent to in(phi,file="run.phi") in the parameter file
            pddm->vctfPhiMap  = mcce_data->phimap;
            pddm->fScale      = mcce_data->scale;
            pddm->gfBoxCenter = mcce_data->oldmid;
            pddm->iGrid       = mcce_data->igrid;
         }
         */

         // equivalent to center(x,y,z) in the parameter file
         pddm->gfOffCenter.nX = mcce_data->center[0]; pddm->gfOffCenter.nY = mcce_data->center[1]; pddm->gfOffCenter.nZ = mcce_data->center[2];

         // equivalent to out(frc,file="filename") in the parameter file
         pddm->bSiteOut = true; //pddm->strFrcFile = mcce_data->frcfile;

         // equivalent to out(phi,file="filename") in the parameter file
         //pddm->bPhimapOut = true; pddm->strPhiFile = mcce_data->phifile;

         // equivalent to site(a,c,p) in the parameter file
         pddm->bAtomInSite = true; pddm->bCoulombPotentialInSite = true; pddm->bGridPotentialInSite = true;

         // equivalent to energy(g,s) in the parameter file
         pddm->bGridEng = true; pddm->bSolvEng = true;

         // equivalent to relaxationfactor=0.8 in the parameter file
         pddm->bSpectralRadius = true; pddm->fSpectralRadius = 0.8;

         pddm->updateParameters();

         setMap();

         pddm.~shared_ptr(); // destroy the CDelphiDataMarshal object
      };

      ~CDelphiData()
      {
#ifdef DEBUG_OBJECT
         cout << endl;
         cout << "****************************************************************\n";
         cout << "*                  CDelphiData is destroyed                    *\n";
         cout << "****************************************************************\n";
#endif
      }

      virtual void showMap(const string& strMapFile);

      virtual void reset(const string& strF95File);
};


#endif // CDELPHIDATA_H_