Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Improve us_predict1 by providing apparent and standardized s and D #152

Merged
merged 1 commit into from
Nov 20, 2024
Merged

Improve us_predict1 by providing apparent and standardized s and D #152

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
115 changes: 76 additions & 39 deletions gui/us_predict1.cpp
View file
Open in desktop
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
Open in desktop
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