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Add apparent s and D as column, properly label columns as apparent an…
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…d standardized s and D

Signed-off-by: doluk <[email protected]>
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@doluk
doluk committed Nov 11, 2024
1 parent 2aff6a0 commit 56e22ba
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Showing 2 changed files with 82 additions and 44 deletions.
115 changes: 76 additions & 39 deletions gui/us_predict1.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -99,7 +99,7 @@ US_Predict1::US_Predict1( US_Hydrosim& parm,
SLOT ( viscosity ( const QString& ) ) );
controls->addWidget( le_viscosity, c_row++, 1 );
}

US_Math2::data_correction( temperature, solution );
QPushButton* pb_vbar = us_pushbutton( tr( "vbar (20" ) + DEGC + ")" );
connect( pb_vbar, SIGNAL( clicked() ), SLOT( get_peptide() ) );
controls->addWidget( pb_vbar, c_row, 0 );
Expand Down Expand Up @@ -241,21 +241,22 @@ US_Predict1::US_Predict1( US_Hydrosim& parm,
main->addLayout( top );

QGridLayout* values = new QGridLayout;

QLabel* titles[ 8 ];


titles[ 0 ] = us_label( tr( "Model:" ) );
titles[ 1 ] = us_label( "s (sec)" );
titles[ 2 ] = us_label( "D (cm<sup>2</sup>/sec)" );
titles[ 1 ] = us_label( "s<sub>app</sub> (S)" );
titles[ 2 ] = us_label( "D<sub>app</sub> (cm<sup>2</sup>/sec)" );
titles[ 3 ] = us_label( "f" );
titles[ 4 ] = us_label( "f / f0" );
titles[ 5 ] = us_label( "a (<span>&Aring;</span>)" );
titles[ 6 ] = us_label( "b (<span>&Aring;</span>)" );
titles[ 7 ] = us_label( tr( "Volume " ) + "(&Aring;<sup>3</sup>)" );
titles[ 7 ] = us_label( tr( "Volume" ) + " (&Aring;<sup>3</sup>)" );
titles[ 8 ] = us_label( "s<sub>20,w</sub> (S)" );
titles[ 9 ] = us_label( "D<sub>20,w</sub> (cm<sup>2</sup>/sec)" );

int row = 0;

for ( int i = 0; i < 8; i++ )
for ( int i = 0; i < 10; i++ )
{
titles[ i ]->setAlignment( Qt::AlignCenter );
values->addWidget( titles[ i ], row, i );
Expand All @@ -268,7 +269,7 @@ US_Predict1::US_Predict1( US_Hydrosim& parm,
lb_oblate [ 0 ] = us_label( tr( "Oblate:" ) );
lb_rod [ 0 ] = us_label( tr( "Long Rod:" ) );

for ( int i = 0; i < 8; i++ )
for ( int i = 0; i < 10; i++ )
{
if ( i > 0 )
{
Expand Down Expand Up @@ -508,6 +509,44 @@ void US_Predict1::mouseU( const QwtDoublePoint& p )
//debug();
}

void US_Predict1::calc_column( const QString& name, const QString& unit, int column_index, double sphere_val,
double prolate_val, double oblate_val, double rod_val, double multiplier)
{
double min_value = min( min( sphere_val, prolate_val ), min( oblate_val, rod_val ) ) * multiplier;
double max_value = max( max( sphere_val, prolate_val ), max( oblate_val, rod_val ) ) * multiplier;
int log_min = (int) ( log10( min_value ) ) ;
int log_max = (int) ( log10( max_value ) ) ;
int power_of_ten = 1e+0;
char format_char = 'g';
if ( abs( log_min - log_max ) <= 1 )
{
power_of_ten = log_max;
format_char = 'f';
}
else
{
power_of_ten = log_min;
}
power_of_ten *= -1;
if ( qFabs(max_value * multiplier * (double)pow(10, power_of_ten)) < 1 )
{
power_of_ten += (power_of_ten != 0) ? power_of_ten / abs( power_of_ten ) : 1;
}

titles[ column_index ] ->setText( name + ((unit.isEmpty())?"":" (" + unit + ")" ));

if ( power_of_ten != 0 )
{
titles[ column_index ] ->setText( name + " (" + QString("e%1%2").
arg(power_of_ten > 0 ? '+' : '-').arg(qFabs(power_of_ten),2,'f', 0, '0') + ((unit.isEmpty())?"":" " + unit) + ")" );
}
lb_sphere [ column_index ]->setText( QString::number( sphere_val * multiplier * (double)pow(10, power_of_ten), format_char, 4 ) );
lb_prolate[ column_index ]->setText( QString::number( prolate_val * multiplier * (double)pow(10, power_of_ten), format_char, 4 ) );
lb_oblate [ column_index ]->setText( QString::number( oblate_val * multiplier * (double)pow(10, power_of_ten), format_char, 4 ) );
lb_rod [ column_index ]->setText( QString::number( rod_val * multiplier * (double)pow(10, power_of_ten), format_char, 4 ) );

}

void US_Predict1::update()
{
allparams.mw = mw;
Expand All @@ -519,37 +558,35 @@ void US_Predict1::update()

allparams.calculate( temperature );

lb_sphere[ 1 ] ->setText( QString::number( allparams.sphere.s , 'e', 4 ) );
lb_sphere[ 2 ] ->setText( QString::number( allparams.sphere.D , 'e', 4 ) );
lb_sphere[ 3 ] ->setText( QString::number( allparams.sphere.f , 'e', 4 ) );
lb_sphere[ 4 ] ->setText( QString::number( allparams.sphere.f_f0 , 'f', 4 ) );
lb_sphere[ 5 ] ->setText( QString::number( allparams.sphere.a , 'e', 4 ) );
lb_sphere[ 6 ] ->setText( QString::number( allparams.sphere.b , 'e', 4 ) );
lb_sphere[ 7 ] ->setText( QString::number( allparams.sphere.volume , 'e', 4 ) );

lb_prolate[ 1 ]->setText( QString::number( allparams.prolate.s , 'e', 4 ) );
lb_prolate[ 2 ]->setText( QString::number( allparams.prolate.D , 'e', 4 ) );
lb_prolate[ 3 ]->setText( QString::number( allparams.prolate.f , 'e', 4 ) );
lb_prolate[ 4 ]->setText( QString::number( allparams.prolate.f_f0 , 'f', 4 ) );
lb_prolate[ 5 ]->setText( QString::number( allparams.prolate.a , 'e', 4 ) );
lb_prolate[ 6 ]->setText( QString::number( allparams.prolate.b , 'e', 4 ) );
lb_prolate[ 7 ]->setText( QString::number( allparams.prolate.volume, 'e', 4 ) );

lb_oblate[ 1 ] ->setText( QString::number( allparams.oblate.s , 'e', 4 ) );
lb_oblate[ 2 ] ->setText( QString::number( allparams.oblate.D , 'e', 4 ) );
lb_oblate[ 3 ] ->setText( QString::number( allparams.oblate.f , 'e', 4 ) );
lb_oblate[ 4 ] ->setText( QString::number( allparams.oblate.f_f0 , 'f', 4 ) );
lb_oblate[ 5 ] ->setText( QString::number( allparams.oblate.a , 'e', 4 ) );
lb_oblate[ 6 ] ->setText( QString::number( allparams.oblate.b , 'e', 4 ) );
lb_oblate[ 7 ] ->setText( QString::number( allparams.oblate.volume , 'e', 4 ) );

lb_rod[ 1 ] ->setText( QString::number( allparams.rod.s , 'e', 4 ) );
lb_rod[ 2 ] ->setText( QString::number( allparams.rod.D , 'e', 4 ) );
lb_rod[ 3 ] ->setText( QString::number( allparams.rod.f , 'e', 4 ) );
lb_rod[ 4 ] ->setText( QString::number( allparams.rod.f_f0 , 'f', 4 ) );
lb_rod[ 5 ] ->setText( QString::number( allparams.rod.a , 'e', 4 ) );
lb_rod[ 6 ] ->setText( QString::number( allparams.rod.b , 'e', 4 ) );
lb_rod[ 7 ] ->setText( QString::number( allparams.rod.volume , 'e', 4 ) );
// fill every column with the calculated values
calc_column( "s<sub>app</sub>", "S", 1,
allparams.sphere.s, allparams.prolate.s, allparams.oblate.s, allparams.rod.s,
1e+13 / solution.s20w_correction );
calc_column( "D<sub>app</sub>", "cm<sup>2</sup>/sec", 2,
allparams.sphere.D, allparams.prolate.D, allparams.oblate.D, allparams.rod.D,
1 / solution.D20w_correction );
calc_column( "f", "", 3,
allparams.sphere.f, allparams.prolate.f, allparams.oblate.f, allparams.rod.f,
1 );
calc_column( "f / f0", "", 4,
allparams.sphere.f_f0, allparams.prolate.f_f0, allparams.oblate.f_f0, allparams.rod.f_f0,
1 );
calc_column( "a", "<span>&Aring;</span>", 5,
allparams.sphere.a, allparams.prolate.a, allparams.oblate.a, allparams.rod.a,
1 );
calc_column( "b", "<span>&Aring;</span>", 6,
allparams.sphere.b, allparams.prolate.b, allparams.oblate.b, allparams.rod.b,
1 );
calc_column( "Volume", "<span>&Aring;<sup>3</sup></span>", 7,
allparams.sphere.volume, allparams.prolate.volume, allparams.oblate.volume, allparams.rod.volume,
1 );
calc_column( "s<sub>20,w</sub>", "S", 8,
allparams.sphere.s, allparams.prolate.s, allparams.oblate.s, allparams.rod.s,
1e+13 );
calc_column( "D<sub>20,w</sub>", "cm<sup>2</sup>/sec", 9,
allparams.sphere.D, allparams.prolate.D, allparams.oblate.D, allparams.rod.D,
1 );

if ( signal ) emit changed();
}

Expand Down
11 changes: 6 additions & 5 deletions gui/us_predict1.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -86,10 +86,11 @@ class US_GUI_EXTERN US_Predict1 : public US_WidgetsDialog
QLineEdit* le_max_x;

QLabel* lb_info;
QLabel* lb_sphere [ 8 ];
QLabel* lb_prolate[ 8 ];
QLabel* lb_oblate [ 8 ];
QLabel* lb_rod [ 8 ];
QLabel* titles [ 10 ];
QLabel* lb_sphere [ 10 ];
QLabel* lb_prolate[ 10 ];
QLabel* lb_oblate [ 10 ];
QLabel* lb_rod [ 10 ];

US_Plot* plotLayout;
QwtPlot* plot;
Expand Down Expand Up @@ -119,7 +120,7 @@ class US_GUI_EXTERN US_Predict1 : public US_WidgetsDialog
void debug ( void );
void source_changed ( bool );
void get_solution ( void );

void calc_column ( const QString&, const QString&, int, double, double, double, double, double = 1.0 );
void update_buffer ( const US_Buffer );
void update_vbar ( const US_Analyte );
void update_max_x ( const QString& );
Expand Down

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