us_sassoc.cpp

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#include "us_sassoc.h"
#include "us_gui_settings.h"
#include "us_settings.h"
#include "us_constants.h"

#include "qwt_scale_engine.h"

US_Sassoc::US_Sassoc( double eq0, double eq1, double stoich1, double stoich2,  
                      const QString& t_project, int t_model, bool status, 
                      bool position_win, QWidget* parent, Qt::WindowFlags flags )
   : US_Widgets( position_win, parent, flags )
{
   eq[ 0 ]     = eq0;
   eq[ 1 ]     = eq1;
   model       = t_model;
   stoich[ 0 ] = stoich1;
   stoich[ 1 ] = stoich2;
   project     = t_project;
   updating    = false;

   setPalette( US_GuiSettings::frameColor() );
   setWindowTitle( tr( "Equilibrium Concentration Distribution" ) );

   QBoxLayout* main = new QHBoxLayout( this );
   main->setContentsMargins( 2, 2, 2, 2 );
   main->setSpacing( 2 );

   QBoxLayout* controls = new QVBoxLayout;
   
   QLabel* lb_header= us_banner( tr( "Species Distribution in\n"
                            "Self-Associating System" ), -2 );
   lb_header->setMargin( 10 );
   controls->addWidget( lb_header );

   QLabel* lb_stoich= us_banner( tr( "Stoichiometries:" ), -2 );
   controls->addWidget( lb_stoich );

   // Association constants
   QGridLayout* params = new QGridLayout;
   int row = 0;

   QLabel* lb_assoc1 = us_label( "Association1:" );
   params->addWidget( lb_assoc1, row, 0 );

   le_assoc1 = us_lineedit( QString::number( stoich1, 'f', 4 ) );
   connect( le_assoc1, SIGNAL( textChanged   ( const QString& ) ),
                       SLOT(   update_stoich1( const QString& ) ) );
   params->addWidget( le_assoc1, row++, 1 );

   QLabel* lb_assoc2 = us_label( "Association2:" );
   params->addWidget( lb_assoc2, row, 0 );

   le_assoc2 = us_lineedit( QString::number( stoich2, 'f', 4 ) );
   connect( le_assoc2, SIGNAL( textChanged   ( const QString& ) ),
                       SLOT(   update_stoich2( const QString& ) ) );
   params->addWidget( le_assoc2, row++, 1 );

   // Equlibrium constants
   QLabel* lb_equil= us_banner( tr( "Equilibrium Constants:" ), -2 );
   params->addWidget( lb_equil, row++, 0, 1, 2 );

   QLabel* lb_equil1 = us_label( "ln( Constant1 ):" );
   params->addWidget( lb_equil1, row, 0 );

   le_equil1 = us_lineedit( QString::number( eq0, 'g', 3 ) );
   connect( le_equil1, SIGNAL( textChanged( const QString& ) ), 
                       SLOT  ( update_eq1 ( const QString& ) ) ); 
   params->addWidget( le_equil1, row++, 1 );

   c_equil1 = us_counter( 3, -100.0, 100.0, eq0 );
   c_equil1->setStep( 0.01 );
   connect( c_equil1, SIGNAL( valueChanged   ( double ) ), 
                      SLOT  ( update_eq1Count( double ) ) );
   params->addWidget( c_equil1, row++, 0, 1, 2 );

   QLabel* lb_equil2 = us_label( "ln( Constant2 ):" );
   params->addWidget( lb_equil2, row, 0 );

   le_equil2 = us_lineedit( QString::number( eq1, 'g', 3 ) );
   connect( le_equil2, SIGNAL( textChanged( const QString& ) ), 
                       SLOT  ( update_eq2 ( const QString& ) ) ); 
   params->addWidget( le_equil2, row++, 1 );

   c_equil2 = us_counter( 3, -100.0, 100.0, eq1 );
   c_equil2->setStep( 0.01 );
   connect( c_equil2, SIGNAL( valueChanged   ( double ) ), 
                      SLOT  ( update_eq2Count( double ) ) );
   params->addWidget( c_equil2, row++, 0, 1, 2 );

   controls->addLayout( params );

   // Other data
   QLabel* lb_model= us_banner( tr( "Equilibrium Model:" ), -2 );
   controls->addWidget( lb_model );

   QStringList models = US_Constants::modelStrings();

   QTextEdit* te_model =  us_textedit();
   te_model->setText( models[ model ] );
   te_model->setReadOnly( true );
   te_model->setSizePolicy( QSizePolicy::Preferred, QSizePolicy::Minimum );
   te_model->setMaximumHeight( 100 );
   QPalette p = US_GuiSettings::editColor();
   p.setColor( QPalette::Base, Qt::lightGray );
   te_model->setPalette( p );
   controls->addWidget( te_model );

   QLabel* lb_project= us_banner( tr( "Project Name:" ), -2 );
   controls->addWidget( lb_project );

   QLineEdit* le_project = us_lineedit( project );
   le_project->setReadOnly( true );
   le_project->setPalette( p );
   controls->addWidget( le_project );

   controls->addStretch();

   // Buttons
   QPushButton* pb_save = us_pushbutton( tr( "Save Data to File" ) );
   connect( pb_save, SIGNAL( clicked() ), SLOT( save() ) );
   controls->addWidget( pb_save ); 
   
   QPushButton* pb_help = us_pushbutton( tr( "Help" ) );
   connect( pb_help, SIGNAL( clicked() ), SLOT( help() ) );
   controls->addWidget( pb_help ); 
   
   QPushButton* pb_close = us_pushbutton( tr( "Close" ) );
   connect( pb_close, SIGNAL( clicked() ), SLOT( close() ) );
   controls->addWidget( pb_close ); 
   
   main->addLayout( controls );
   QBoxLayout* rightSide = new QVBoxLayout;

   // Graph
   plot1 = new US_Plot( plot, 
         tr( "Self-Association Profile for" ) + project,
         tr( "Total Concentration" ), 
         tr( "% of Total Concentration" ) );

   plot->setAxisScaleEngine( QwtPlot::xBottom, new QwtLog10ScaleEngine );
   pick = new US_PlotPicker( plot );
   pick->setRubberBand( QwtPicker::VLineRubberBand );
   connect( pick, SIGNAL( selected ( const QwtDoublePoint& ) ),
                  SLOT  ( new_value( const QwtDoublePoint& ) ) );
   connect( pick, SIGNAL( moved    ( const QwtDoublePoint& ) ),
                  SLOT  ( new_value( const QwtDoublePoint& ) ) );
   connect( pick, SIGNAL( mouseDown( const QwtDoublePoint& ) ),
                  SLOT  ( mouseD   ( const QwtDoublePoint& ) ) );
   connect( pick, SIGNAL( mouseUp  ( const QwtDoublePoint& ) ),
                  SLOT  ( mouseU   ( const QwtDoublePoint& ) ) );

   // Initialize x
   double       c   = 1.0e-10;  // Lower concentration range limit
   const double inc = 20.0;

   for ( int i = 0; i < ARRAY_SIZE; i++ )
   {
      x[ i ] = c;
      c += c / inc;
   }

   curve1 = us_curve( plot, tr( "Species 1" ) );
   curve2 = us_curve( plot, tr( "Species 2" ) );
   curve3 = us_curve( plot, tr( "Species 3" ) );

   curve1->setPen( QPen( QBrush( Qt::green  ), 2.0 ) );
   curve2->setPen( QPen( QBrush( Qt::yellow ), 2.0 ) );
   curve3->setPen( QPen( QBrush( Qt::cyan   ), 2.0 ) );

   recalc();

   QGridLayout* legend = new QGridLayout;

   p = US_GuiSettings::labelColor();
   QLabel* lb_species1= us_label( tr( "Species 1:" ) );
   p.setColor( QPalette::WindowText, Qt::green );
   lb_species1->setPalette( p );
   legend->addWidget( lb_species1, 0, 0 );

   le_species1 = us_lineedit( "0 %" );
   le_species1->setReadOnly( true );
   legend->addWidget( le_species1, 0, 1 );

   QLabel* lb_species2= us_label( tr( "Species 2:" ) );
   p.setColor( QPalette::WindowText, Qt::yellow );
   lb_species2->setPalette( p );
   legend->addWidget( lb_species2, 0, 2 );

   le_species2 = us_lineedit( "0 %" );
   le_species2->setReadOnly( true );
   legend->addWidget( le_species2, 0, 3 );

   QLabel* lb_species3= us_label( tr( "Species 3:" ) );
   p.setColor( QPalette::WindowText, Qt::cyan );
   lb_species3->setPalette( p );
   legend->addWidget( lb_species3, 0, 4 );

   le_species3 = us_lineedit( "0 %" );
   le_species3->setReadOnly( true );
   legend->addWidget( le_species3, 0, 5 );

   QLabel* conc = us_label( tr( "Total Concentration:" ) );
   legend->addWidget( conc, 1, 0 );

   le_conc = us_lineedit( "0 M" );
   le_species3->setReadOnly( true );
   legend->addWidget( le_conc, 1, 1 );

   QLineEdit* le_conc = us_lineedit( 
         tr( "Drag mouse through plot area to see relative concentrations" ) );
   le_species3->setReadOnly( true );
   legend->addWidget( le_conc, 1, 2, 1, 4 );

   rightSide->addLayout( plot1 );
   rightSide->addLayout( legend);
   main->addLayout( rightSide);
   status = ! status; // Avoid warning for now
}

void US_Sassoc::recalc( void )
{
   for ( int i = 0; i < ARRAY_SIZE; i++ )
   {
      species1[ i ] = monomer_root( x[ i ] );
      species2[ i ] = stoich[ 0 ] * pow( species1[ i ], stoich[ 0 ]) * exp( eq[ 0 ] );
      species3[ i ] = stoich[ 1 ] * pow( species1[ i ], stoich[ 1 ]) * exp( eq[ 1 ] );
      
      species1[ i ] *= 100 / x[ i ];
      species2[ i ] *= 100 / x[ i ];
      species3[ i ] *= 100 / x[ i ];
   }

   curve1->setData( x, species1, ARRAY_SIZE );
   curve2->setData( x, species2, ARRAY_SIZE );
   curve3->setData( x, species3, ARRAY_SIZE );
   plot->replot();

}

double US_Sassoc::monomer_root( double total )
{
   double monomer = total   / 2;
   double diff    = monomer / 2;
   double diff1   = monomer - diff; // = total / 4 
   double test    = polynomial( monomer, total );

   while ( fabs( diff1 ) > 1.0e-15 )
   {
      double monomer_old = monomer;
      
      if ( test > 0 ) 
         monomer = monomer - diff;
      else
         monomer = monomer + diff;

      test  = polynomial( monomer, total );
      diff  = fabs( monomer - monomer_old ) / 2;
      diff1 = monomer_old - monomer;
   }

   return monomer;
}

double US_Sassoc::polynomial( double monomer, double total )
{
   return monomer +
          stoich[ 0 ] * pow( monomer, stoich[ 0 ] ) * exp( eq[ 0 ] ) +
          stoich[ 1 ] * pow( monomer, stoich[ 1 ] ) * exp( eq[ 1 ] ) - 
          total;
}

void US_Sassoc::new_value( const QwtDoublePoint& p )
{
   update_legend( p.x() );
}

void US_Sassoc::mouseU( const QwtDoublePoint& /* p */)
{
   update_legend( -1.0 );
}

void US_Sassoc::mouseD( const QwtDoublePoint& p )
{
   updating = true;
   update_legend( p.x() );
}

void US_Sassoc::update_legend( const double total )
{
   if ( total >= 1.0e-10 && total <= 100.0 && updating )
   {
      int i = 0;
      while ( x[ i ] < total ) i++;

      le_species1->setText( QString::number( curve1->y( i ) ) + " %" );
      le_species2->setText( QString::number( curve2->y( i ) ) + " %" );
      le_species3->setText( QString::number( curve3->y( i ) ) + " %" );
      le_conc    ->setText( QString::number( total          ) + " M" );
   }
   else
   {
      updating = false;
      le_species1->setText( " 0 %" );
      le_species2->setText( " 0 %" );
      le_species3->setText( " 0 %" );
      le_conc    ->setText( " 0 M" );
   }
}

void US_Sassoc::update_stoich1( const QString& s )
{
   stoich[ 0 ] = s.toDouble();
   recalc();
}

void US_Sassoc::update_stoich2( const QString& s )
{
   stoich[ 1 ] = s.toDouble();
   recalc();
}

void US_Sassoc::update_eq1( const QString& s )
{
   eq[ 0 ] = s.toDouble();
   c_equil1->setValue( eq[ 0 ] );
   recalc();
}

void US_Sassoc::update_eq2( const QString& s )
{
   eq[ 1 ] = s.toDouble();
   c_equil2->setValue( eq[ 1 ] );
   recalc();
}

void US_Sassoc::update_eq1Count( double value )
{
   eq[ 0 ] = value;
   le_equil1->setText( QString::number( value ) ); 
   // No need to call recalc(), since this will signal textChanged() in lineedit
}

void US_Sassoc::update_eq2Count( double value )
{
   eq[ 1 ] = value;
   le_equil2->setText( QString::number( value ) ); 
   // No need to call recalc(), since this will signal textChanged() in lineedit
}

void US_Sassoc::save( void )
{
   QString filename = US_Settings::resultDir() + "/" + project + "-" + 
                      QString::number( model ) + ".dis";
   
   QFile f( filename );
   
   if ( f.exists() )
   {
      if ( QMessageBox::warning( this, 
               tr( "Warning" ), 
               tr( "Attention:\nThis file exists already!\n\n" )
               + filename +
               tr( "\n\nDo you want to overwrite it?" ), 
               QMessageBox::Yes, QMessageBox::No ) == QMessageBox::No )
      {
         return;
      }
   }
   
   // Save the data
   if ( f.open( QIODevice::WriteOnly | QIODevice::Text ) )
   {
      QTextStream ts( &f );
      ts << tr( "\"Total Concentration\"\t\"% Monomer\"\t\"% " ) 
         << stoich[ 0 ] << "-mer\"\t\"% " << stoich[ 1 ] << "-mer\"\n";
      
      for ( int i = 0; i < ARRAY_SIZE; i++ )
      {
         ts << x       [ i ] << "\t"
            << species1[ i ] << "\t"
            << species2[ i ] << "\t"
            << species3[ i ] << endl;
      }
   }

   f.close();
   
   // Save a picture
   QDir dir;
   QString reportDir = US_Settings::reportDir();
   if ( ! dir.exists( reportDir ) ) dir.mkpath( reportDir );

   filename = reportDir + "/" + project + "-" + 
              QString::number( model ) + ".distribution.png";

   QRect   r = QRect( 2, 2, plot->width() - 4, plot->height() - 4 );
   QPixmap p = QPixmap::grabWidget( plot, r );
   
   p.save( filename );
}