#include "us_pcsa_modelrec.h"

Collaboration diagram for US_ModelRecord:

Public Slots
void	clear_data (void)
	A public slot to clear data vectors (sim_data,residuals,noise) More...

static int	compute_slines (double &, double &, double &, double &, int &, int &, double *, QVector< US_ModelRecord > &)
	Static public function to compute straight line model records. More...

static int	compute_sigmoids (int &, double &, double &, double &, double &, int &, int &, double *, QVector< US_ModelRecord > &)
	Static public function to compute sigmoid curve model records. More...

static int	compute_hlines (double &, double &, double &, double &, int &, int &, double *, QVector< US_ModelRecord > &)
	Static public function to compute horizontal line model records. More...

static int	compute_2ndorder (double &, double &, double &, double &, int &, int &, double *, QVector< US_ModelRecord > &)
	Static public function to compute 2nd-order line model records. More...

static int	load_modelrecs (QXmlStreamReader &xml, QVector< US_ModelRecord > &, QString &, int &, double &, double &, double &, double &, int &)
	Static public function to load model records from an XML stream. More...

static int	write_modelrecs (QXmlStreamWriter &xml, QVector< US_ModelRecord > &, QString &, int &, double &, double &, double &, double &, int &)
	Static public function to write model records to an XML stream. More...

static void	elite_limits (QVector< US_ModelRecord > &, int &, double &, double &, double &, double &, double &, double &, double &, double &)
	Static public function to determine model records elite limits. More...

static int	recompute_mrecs (int &, double &, double &, double &, double &, int &, int &, double *, QVector< US_ModelRecord > &)
	Static public function to recompute mod.recs. for new iteration. More...

static int	ctype_flag (const QString)
	Static public function to return integer curve-type flag for given text. More...

static QString	ctype_text (const int)
	Static public function to return curve-type text for given integer flag. More...

static int	stype_flag (const QString)
	Static public function to return integer solute-type flag for given text (e.g., "013.skv") More...

static QString	stype_text (const int)
	Static public function to return solute-type text for given integer flag (e.g., 11 == o013) More...

Public Member Functions
	US_ModelRecord ()
	Constructor for model record class. More...

	~US_ModelRecord ()

bool	operator< (const US_ModelRecord &mrec) const
	A test for ordering model descriptions. Sort by variance. More...

Public Attributes
int	taskx
	Task index (submit order) More...

int	ctype
	Curve type (1/2/4/8=>SL/IS/DS/HL) More...

int	stype
	Solute type xyz mask. More...

int	mrecID
	pcsa_modelrec DB ID More...

int	editID
	editedData DB ID More...

int	modelID
	best-model model DB ID (or 0) More...

int	v_ctype
	overall vector curve type (7=>All) More...

double	str_y
	Start k value. More...

double	end_y
	End k value. More...

double	par1
	Sigmoid/PL par1/A value. More...

double	par2
	Sigmoid/PL par2/B value. More...

double	par3
	Power Law par3/C value. More...

double	variance
	Variance value. More...

double	rmsd
	RMSD value. More...

double	xmin
	Minimum s value. More...

double	xmax
	Maximum s value. More...

double	ymin
	Minimum k value. More...

double	ymax
	Maximum k value. More...

QString	mrecGUID
	Model record GUID. More...

QString	editGUID
	Model record GUID. More...

QString	modelGUID
	Best Model GUID (or NULL) More...

QVector< US_ZSolute >	isolutes
	Input solutes. More...

QVector< US_ZSolute >	csolutes
	Computed solutes. More...

QVector< double >	ti_noise
	Computed TI noise. More...

QVector< double >	ri_noise
	Computed RI noise. More...

US_Model	model
	Computed model. More...

US_DataIO::RawData	sim_data
	Simulation data from this fit. More...

US_DataIO::RawData	residuals
	Residuals data from this fit. More...

Detailed Description

US_ModelRecord object.

This class sets up a record of a model used in the set of models defined by curves in PCSA. A vector of such objects can be sorted and evaluated in analysis and display of a PCSA run.

Definition at line 31 of file us_pcsa_modelrec.h.

Constructor & Destructor Documentation

US_ModelRecord::US_ModelRecord ( void )

Constructor for model record class.

Definition at line 8 of file us_pcsa_modelrec.cpp.

US_ModelRecord::~US_ModelRecord ( )

Definition at line 36 of file us_pcsa_modelrec.cpp.

Member Function Documentation

void US_ModelRecord::clear_data ( void )

slot

A public slot to clear data vectors (sim_data,residuals,noise)

Definition at line 45 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::compute_2ndorder	(	double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	nypts,
		int &	nlpts,
		double *	parlims,
		QVector< US_ModelRecord > &	mrecs
	)

staticslot

Static public function to compute 2nd-order line model records.

Parameters

xmin	X-value minimum
xmax	X-value maximum
ymin	Y-value minimum
ymax	Y-value maximum
nypts	Number of y start and end point variations
nlpts	Number of line solute points
parlims	Parameter limits array: yslo, yshi, yelo, yehi
mrecs	Reference for generated model records vector

Returns: Number of model line records generated

Definition at line 293 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::compute_hlines	(	double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	nypts,
		int &	nlpts,
		double *	parlims,
		QVector< US_ModelRecord > &	mrecs
	)

staticslot

Static public function to compute horizontal line model records.

Parameters

xmin	X-value minimum
xmax	X-value maximum
ymin	Y-value minimum
ymax	Y-value maximum
nypts	Number of y value variations
nlpts	Number of line solute points
parlims	Parameter limits array: yslo, yshi, yelo, yehi
mrecs	Reference for generated model records vector

Returns: Number of model line records generated

Definition at line 231 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::compute_sigmoids	(	int &	ctype,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	nypts,
		int &	nlpts,
		double *	parlims,
		QVector< US_ModelRecord > &	mrecs
	)

staticslot

Static public function to compute sigmoid curve model records.

Parameters

ctype	Curve-type flag (2/4 -> IS/DS)
xmin	X-value minimum
xmax	X-value maximum
ymin	Y-value minimum
ymax	Y-value maximum
nypts	Number of y start and end point variations
nlpts	Number of line solute points
parlims	Parameter limits array: yslo, yshi, yelo, yehi
mrecs	Reference for generated model records vector

Returns: Number of model line records generated

Definition at line 137 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::compute_slines	(	double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	nypts,
		int &	nlpts,
		double *	parlims,
		QVector< US_ModelRecord > &	mrecs
	)

staticslot

Static public function to compute straight line model records.

Parameters

xmin	X-value minimum
xmax	X-value maximum
ymin	Y-value minimum
ymax	Y-value maximum
nypts	Number of y start and end point variations
nlpts	Number of line solute points
parlims	Parameter limits array: yslo, yshi, yelo, yehi, ...
mrecs	Reference for generated model records vector

Returns: Number of model line records generated

Definition at line 56 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::ctype_flag ( const QString s_ctype )

staticslot

Static public function to return integer curve-type flag for given text.

Parameters

s_ctype String representation of curve type

Returns: Integer flag representation of curve type

Definition at line 1045 of file us_pcsa_modelrec.cpp.

QString US_ModelRecord::ctype_text ( const int i_ctype )

staticslot

Static public function to return curve-type text for given integer flag.

Parameters

i_ctype Integer flag representation of curve type

Returns: String representation of curve type

Definition at line 1059 of file us_pcsa_modelrec.cpp.

void US_ModelRecord::elite_limits	(	QVector< US_ModelRecord > &	mrecs,
		int &	ctype,
		double &	minyv,
		double &	maxyv,
		double &	minp1,
		double &	maxp1,
		double &	minp2,
		double &	maxp2,
		double &	minp3,
		double &	maxp3
	)

staticslot

Static public function to determine model records elite limits.

Parameters

mrecs	Model records vector to scan
ctype	Ref. for curve type flag: 1/2/4/7/8->SL/IS/DS/All/HL
minyv	Ref. for y-value minimum
maxyv	Ref. for y-value maximum
minp1	Ref. for par1 minimum
maxp1	Ref. for par1 maximum
minp2	Ref. for par2 minimum
maxp2	Ref. for par2 maximum
minp3	Ref. for par3 minimum
maxp3	Ref. for par3 maximum

Definition at line 797 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::load_modelrecs	(	QXmlStreamReader &	xml,
		QVector< US_ModelRecord > &	mrecs,
		QString &	descr,
		int &	ctype,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	stype
	)

staticslot

Static public function to load model records from an XML stream.

Parameters

xml	XML stream from which to load model records
mrecs	Reference for generated model records vector
descr	Ref. for model records description string
ctype	Ref. for curve type flag: 1/2/4/7/8->SL/IS/DS/All/HL
xmin	Ref. for x-value minimum
xmax	Ref. for x-value maximum
ymin	Ref. for y-value minimum
ymax	Ref. for y-value maximum
stype	Ref. for solute type flag (e.g., 0013 for s,k,v)

Returns: Number of model line records generated

Definition at line 537 of file us_pcsa_modelrec.cpp.

bool US_ModelRecord::operator< ( const US_ModelRecord & mrec ) const

inline

A test for ordering model descriptions. Sort by variance.

Definition at line 70 of file us_pcsa_modelrec.h.

int US_ModelRecord::recompute_mrecs	(	int &	ctype,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	nypts,
		int &	nlpts,
		double *	parlims,
		QVector< US_ModelRecord > &	mrecs
	)

staticslot

Static public function to recompute mod.recs. for new iteration.

Parameters

ctype	Ref. for curve type flag: 1/2/4/7/8->SL/IS/DS/All/HL
xmin	Ref. for x-value minimum
xmax	Ref. for x-value maximum
ymin	Ref. for y-value minimum
ymax	Ref. for y-value maximum
nypts	Number of y value variations
nlpts	Number of line solute points
parlims	Parameter limits array: yslo, yshi, yelo, yehi
mrecs	Reference for re-created model records vector

Returns: Number of model line records re-created

Definition at line 900 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::stype_flag ( const QString s_stype )

staticslot

Static public function to return integer solute-type flag for given text (e.g., "013.skv")

Parameters

s_stype String representation of solute type

Returns: Integer flag representation of solute type

Definition at line 1073 of file us_pcsa_modelrec.cpp.

QString US_ModelRecord::stype_text ( const int i_stype )

staticslot

Static public function to return solute-type text for given integer flag (e.g., 11 == o013)

Parameters

i_stype Integer flag representation of solute type

Returns: String representation of curve solute

Definition at line 1084 of file us_pcsa_modelrec.cpp.

int US_ModelRecord::write_modelrecs	(	QXmlStreamWriter &	xml,
		QVector< US_ModelRecord > &	mrecs,
		QString &	descr,
		int &	ctype,
		double &	xmin,
		double &	xmax,
		double &	ymin,
		double &	ymax,
		int &	stype
	)

staticslot

Static public function to write model records to an XML stream.

Parameters

xml	XML stream to which to write model records
mrecs	Model records vector to represent in XML
descr	Ref. for model records description string
ctype	Ref. for curve type flag: 1/2/4/7/8->SL/IS/DS/All/HL
xmin	Ref. for x-value minimum
xmax	Ref. for x-value maximum
ymin	Ref. for y-value minimum
ymax	Ref. for y-value maximum
stype	Ref. for solute type flag (e.g., 0013 for s,k,v)

Returns: Number of model line records generated

Definition at line 698 of file us_pcsa_modelrec.cpp.

Member Data Documentation

QVector< US_ZSolute > US_ModelRecord::csolutes

Computed solutes.

Definition at line 61 of file us_pcsa_modelrec.h.

int US_ModelRecord::ctype

Curve type (1/2/4/8=>SL/IS/DS/HL)

Definition at line 40 of file us_pcsa_modelrec.h.

QString US_ModelRecord::editGUID

Model record GUID.

Definition at line 58 of file us_pcsa_modelrec.h.

int US_ModelRecord::editID

editedData DB ID

Definition at line 43 of file us_pcsa_modelrec.h.

double US_ModelRecord::end_y

End k value.

Definition at line 47 of file us_pcsa_modelrec.h.

QVector< US_ZSolute > US_ModelRecord::isolutes

Input solutes.

Definition at line 60 of file us_pcsa_modelrec.h.

US_Model US_ModelRecord::model

Computed model.

Definition at line 65 of file us_pcsa_modelrec.h.

QString US_ModelRecord::modelGUID

Best Model GUID (or NULL)

Definition at line 59 of file us_pcsa_modelrec.h.

int US_ModelRecord::modelID

best-model model DB ID (or 0)

Definition at line 44 of file us_pcsa_modelrec.h.

QString US_ModelRecord::mrecGUID

Model record GUID.

Definition at line 57 of file us_pcsa_modelrec.h.

int US_ModelRecord::mrecID

pcsa_modelrec DB ID

Definition at line 42 of file us_pcsa_modelrec.h.

double US_ModelRecord::par1

Sigmoid/PL par1/A value.

Definition at line 48 of file us_pcsa_modelrec.h.

double US_ModelRecord::par2

Sigmoid/PL par2/B value.

Definition at line 49 of file us_pcsa_modelrec.h.

double US_ModelRecord::par3

Power Law par3/C value.

Definition at line 50 of file us_pcsa_modelrec.h.

US_DataIO::RawData US_ModelRecord::residuals

Residuals data from this fit.

Definition at line 67 of file us_pcsa_modelrec.h.

QVector< double > US_ModelRecord::ri_noise

Computed RI noise.

Definition at line 63 of file us_pcsa_modelrec.h.

double US_ModelRecord::rmsd

RMSD value.

Definition at line 52 of file us_pcsa_modelrec.h.

US_DataIO::RawData US_ModelRecord::sim_data

Simulation data from this fit.

Definition at line 66 of file us_pcsa_modelrec.h.

double US_ModelRecord::str_y

Start k value.

Definition at line 46 of file us_pcsa_modelrec.h.

int US_ModelRecord::stype

Solute type xyz mask.

Definition at line 41 of file us_pcsa_modelrec.h.

int US_ModelRecord::taskx

Task index (submit order)

Definition at line 39 of file us_pcsa_modelrec.h.

QVector< double > US_ModelRecord::ti_noise

Computed TI noise.

Definition at line 62 of file us_pcsa_modelrec.h.

int US_ModelRecord::v_ctype

overall vector curve type (7=>All)

Definition at line 45 of file us_pcsa_modelrec.h.

double US_ModelRecord::variance

Variance value.

Definition at line 51 of file us_pcsa_modelrec.h.

double US_ModelRecord::xmax

Maximum s value.

Definition at line 54 of file us_pcsa_modelrec.h.

double US_ModelRecord::xmin

Minimum s value.

Definition at line 53 of file us_pcsa_modelrec.h.

double US_ModelRecord::ymax

Maximum k value.

Definition at line 56 of file us_pcsa_modelrec.h.

double US_ModelRecord::ymin

Minimum k value.

Definition at line 55 of file us_pcsa_modelrec.h.

The documentation for this class was generated from the following files:

Public Slots

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation