us_solute.cpp

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#include "us_solute.h"
#include "us_math2.h"

US_Solute::US_Solute( double s0, double k0, double c0,
                      double v0, double d0 )
{
   s = s0;
   k = k0;
   c = c0;
   v = v0;
   d = d0;
}

void US_Solute::init_solutes( double s_min,   double s_max,   int s_res,
                              double ff0_min, double ff0_max, int ff0_res,
                              int    grid_reps, double cnstff0,
                              QList< QVector< US_Solute > >& solute_list )
{
   if ( grid_reps < 1 ) grid_reps = 1;

   int    nprs     = qMax( 1, ( ( s_res   / grid_reps ) - 1 ) );
   int    nprk     = qMax( 1, ( ( ff0_res / grid_reps ) - 1 ) );
   double s_step   = fabs( s_max   - s_min   ) / (double)nprs;
   double ff0_step = fabs( ff0_max - ff0_min ) / (double)nprk;
          s_step   = ( s_step    > 0.0 ) ? s_step   : ( s_min   * 1.001 );
          ff0_step = ( ff0_step  > 0.0 ) ? ff0_step : ( ff0_min * 1.001 );
   double s_grid   = s_step   / grid_reps;  
   double ff0_grid = ff0_step / grid_reps;

   // Allow a 1% overscan
   s_max   += 0.01 * s_step;
   ff0_max += 0.01 * ff0_step;

   solute_list.reserve( sq( grid_reps ) );

   // Generate solutes for each grid repetition
   for ( int i = 0; i < grid_reps; i++ )
   {
      for ( int j = 0; j < grid_reps; j++ )
      {
         solute_list << create_solutes(
               s_min   + s_grid   * i,   s_max,   s_step,
               ff0_min + ff0_grid * j, ff0_max, ff0_step,
               cnstff0 );
      }
   }
}

QVector< US_Solute > US_Solute::create_solutes(
        double s_min,   double s_max,   double s_step,
        double ff0_min, double ff0_max, double ff0_step,
        double cnstff0 )
{
   QVector< US_Solute > solute_vector;
   double off0  = cnstff0;
   double ovbar = 0.0;

   for ( double ff0 = ff0_min; ff0 <= ff0_max; ff0 += ff0_step )
   {
      if ( cnstff0 > 0.0 )
         ovbar = ff0;
      else
         off0  = ff0;

      for ( double s = s_min; s <= s_max; s += s_step )
      {
         // Omit s values close to zero.
         if ( s >= -1.0e-14  &&  s <= 1.0e-14 ) continue;

         solute_vector << US_Solute( s, off0, 0.0, ovbar );
      }
   }

   return solute_vector;
}