us_model.h

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#ifndef US_MODEL_H
#define US_MODEL_H

#include <QtCore>
#include "us_extern.h"
#include "us_db2.h"

class US_UTIL_EXTERN US_Model
{
   public:
      US_Model();

      class SimulationComponent;
      class Association;

      enum ShapeType { SPHERE, PROLATE, OBLATE, ROD };

      enum OpticsType{ ABSORBANCE, INTERFERENCE, FLUORESCENCE };

      enum AnalysisType { MANUAL, TWODSA, TWODSA_MW, GA, GA_MW, PCSA,
                          COFS, FE, CUSTOMGRID, DMGA, DMGA_CONSTR };

      enum GlobalType { NONE, MENISCUS, GLOBAL, SUPERGLOBAL };


      bool         monteCarlo;  
      double       wavelength;  
      double       variance;    
      double       meniscus;    
      double       alphaRP;     
      QString      description; 
      QString      modelGUID;   
      QString      editGUID;    
      QString      requestGUID; 
      QString      dataDescrip; 
      OpticsType   optics;      
      AnalysisType analysis;    
      GlobalType   global;      
      QStringList  mcixmls;     
      int          nmcixs;      

    int       subGrids;

      int          coSedSolute;  

      QVector< SimulationComponent > components;

      QVector< Association >         associations;

      QString message;  

      int load( bool, const QString&, US_DB2* = 0 );

      int load( const QString&, US_DB2* ); 


      int load( const QString& );  
      
      int load_string( const QString& );  
      
      bool operator== ( const US_Model& ) const;      

      inline bool operator!= ( const US_Model& m )
         const { return ! operator==(m); }

      int write( bool, const QString&, US_DB2* = 0 );

      int write( US_DB2* );

      int write( const QString& );

      bool update_coefficients( void );

      static bool calc_coefficients( SimulationComponent& );

      static bool model_path( QString&, bool = true );

      static QString get_filename( const QString&, const QString&, bool& );

      static QString composite_mc_file( QStringList&, const bool );

      QString typeText( int = 0 );

      bool constant_ff0( void );

      bool constant_vbar( void );

      bool is_reactant( const int compx );

      bool is_product ( const int compx );

      int  mc_iter_xmls( QStringList& );

      void debug( void );

      class MfemInitial
      {
         public:
         QVector< double > radius;        
         QVector< double > concentration; 
      };

      class US_UTIL_EXTERN SimulationComponent
      {
         public:
         SimulationComponent();
         
         bool operator== ( const SimulationComponent& ) const;

         inline bool operator!= ( const SimulationComponent& sc ) const 
         { return ! operator==(sc); }

         QString     analyteGUID;          
         double      molar_concentration;  
         double      signal_concentration; 
         double      vbar20;               
         double      mw;                   
         double      s;                    
         double      D;                    
         double      f;                    
         double      f_f0;                 
         double      extinction;           
         double      axial_ratio;          
         double      sigma;         
         double      delta;         
         int         oligomer;      
         ShapeType   shape;         
         QString     name;          
         int         analyte_type;  
         MfemInitial c0;            
      };

      class US_UTIL_EXTERN Association
      {
         public:
         Association();
         double k_d;              
         double k_off;            
         QVector< int > rcomps;   
         QVector< int > stoichs;  

         bool operator== ( const Association& ) const;

         inline bool operator!= ( const Association& a ) const 
         { return ! operator==(a); }
      };

   private:

      int  load_db         ( const QString&, US_DB2* );
      int  load_disk       ( const QString& );
      void mfem_scans      ( QXmlStreamReader&, SimulationComponent& );
      void get_associations( QXmlStreamReader&, Association& );
                           
      int  load_stream     ( QXmlStreamReader& );
      int  load_multi_model( QTextStream&      );
      void write_stream    ( QXmlStreamWriter& );
      void write_mm_stream ( QTextStream&      );

};
#endif