Merge pull request #173 from samo38/issue_405_2dsa

2DSA s,D correct griding
ehb54 · Jan 26, 2025 · e1242ca · e1242ca
2 parents ad0bbfd + 7f4ace5
commit e1242ca
Show file tree

Hide file tree

Showing 3 changed files with 43 additions and 32 deletions.
diff --git a/programs/us_2dsa/us_2dsa.cpp b/programs/us_2dsa/us_2dsa.cpp
@@ -1028,20 +1028,7 @@ void US_2dsa::open_fitcntl()
    double avTemp   = edata->average_temperature();
    double vbar20   = US_Math2::calcCommonVbar( solution_rec, 20.0   );
    double vbartb   = US_Math2::calcCommonVbar( solution_rec, avTemp );
-   double buoy     = 1.0 - vbar20 * DENS_20W;
 
-   if ( buoy <= 0.0 )
-   {
-      QMessageBox::critical( this, tr( "Negative Buoyancy Implied" ),
-      tr( "The current vbar20 value (%1) implies a buoyancy\n"
-          "value (%2) that is non-positive.\n\n"
-          "2DSA cannot proceed with this value. Click on the\n"
-          "<Solution> button and change the vbar20 value.\n"
-          "Note that the Solution may be accepted without being saved.\n"
-          "Include negative values in the sedimentation coefficient\n"
-          "range to represent floating data." ).arg( vbar20 ).arg( buoy ) );
-      return;
-   }
    US_Math2::SolutionData sd;
    sd.density      = density;
    sd.viscosity    = viscosity;

diff --git a/programs/us_2dsa/us_analysis_control_2d.cpp b/programs/us_2dsa/us_analysis_control_2d.cpp
@@ -528,20 +528,50 @@ DbgLv(1) << "AnaC: edata scans, baserss" << edata->scanData.size() << baserss;
 DbgLv(1) << "AnaC: edata" << edata;
    }
 
-   // Make sure that ranges are reasonable
-   if ( ( ct_uplimits->value() - ct_lolimits->value() ) < 0.0  ||
-        ( ct_uplimitk->value() - ct_lolimitk->value() ) < 0.0 )
-   {
-      QString msg = 
-         tr( "The \"s\" or \"f/f0\" ranges are inconsistent.\n"
-             "Please re-check the limits and correct them\n"
-             "before again clicking \"Start Fit\"." );
+   if ( grtype == US_2dsaProcess::UGRID ) {
 
-      if ( ck_varvbar->isChecked() )
-         msg = msg.replace( "f/f0", "vbar" );
+      // Make sure that ranges are reasonable
+      if ( ( ct_uplimits->value() - ct_lolimits->value() ) < 0.0  ||
+          ( ct_uplimitk->value() - ct_lolimitk->value() ) < 0.0 )
+      {
+         QString msg =
+            tr( "The \"s\" or \"f/f0\" ranges are inconsistent.\n"
+               "Please re-check the limits and correct them\n"
+               "before again clicking \"Start Fit\"." );
 
-      QMessageBox::critical( this, tr( "Limits Inconsistent!" ), msg );
-      return;
+         if ( ck_varvbar->isChecked() )
+            msg = msg.replace( "f/f0", "vbar" );
+
+         QMessageBox::critical( this, tr( "Limits Inconsistent!" ), msg );
+         return;
+      }
+
+      // Check buoyancy
+      double vbar = dsets[0]->vbar20;
+      double buoy = 1.0 - vbar * DENS_20W;
+      if (buoy == 0) {
+         QMessageBox::critical( this, tr( "Zero Buoyancy Implied" ),
+                               tr( "The current vbar20 value (%1) implies a zero buoyancy\n"
+                                  "value (%2). Please adjust the vbar20!" ).
+                               arg( vbar ).arg( buoy ).arg( 1 / vbar) );
+         return;
+      } else if ( buoy > 0 && ct_lolimits->value() < 0) {
+         QMessageBox::critical( this, tr( "Positive Buoyancy Implied" ),
+                               tr( "The current vbar20 value (%1) implies a positive buoyancy\n"
+                                  "value (%2), while the selected sedimentation values are negative.\n\n"
+                                  "Please adjust the sedimentation range or "
+                                  "increase the vbar20 to (%3 mL/g) or higher." ).
+                               arg( vbar ).arg( buoy ).arg( 1 / vbar) );
+         return;
+      } else if ( buoy < 0 && ct_lolimits->value() > 0) {
+         QMessageBox::critical( this, tr( "Negative Buoyancy Implied" ),
+                               tr( "The current vbar20 value (%1) implies a negative buoyancy\n"
+                                  "value (%2), while the selected sedimentation values are postive.\n\n"
+                                  "Please adjust the sedimentation range or "
+                                  "reduce the vbar20 to (%3 mL/g) or less." ).
+                               arg( vbar ).arg( buoy ).arg( 1 / vbar) );
+         return;
+      }
    }
 
    // Make sure that any fit-meniscus is reasonable

diff --git a/utils/us_model.cpp b/utils/us_model.cpp
@@ -197,12 +197,6 @@ bool US_Model::calc_coefficients( SimulationComponent& component )
    // Unless custom grid is used, we set the vbar to the reciprocal of the positive s-value vbar.
 
    buoyancyb      = 1.0 - ( vbar * DENS_20W );
-   if ( ( s < 0.0  &&  buoyancyb > 0.0 )  ||
-        ( s > 0.0  &&  buoyancyb < 0.0 ) )
-   {
-      buoyancyb      = 1.0 - ( DENS_20W / vbar );
-      vbar           = 1.0 / vbar;
-   }
 
    // Start with already calculated s if possible
    if ( s != 0.0 )
@@ -215,7 +209,7 @@ bool US_Model::calc_coefficients( SimulationComponent& component )
       {                                          ///////////////
          // Please see calc_coefficient_documentation.pdf in this directory,
          // equation 14, with adjustments for units in poise.
-         double numer   = 0.02 * vbar * s * VISC_20W * f_f0;
+         double numer   = 0.02 * vbar * s * VISC_20W;
          f0             = 0.09 * VISC_20W * M_PI * sqrt( numer / buoyancyb );
          fv             = f_f0 * f0;
          D              = RT / ( AVOGADRO * fv );