PCSA Processor object. More...

#include "us_pcsa_process.h"

Inheritance diagram for US_pcsaProcess:

Collaboration diagram for US_pcsaProcess:

Public Types
enum	TaskState { READY, WORKING, ABORTED }
	The state of a task. More...

Signals
void	progress_update (double)

void	process_complete (int)

void	stage_complete (int, int)

void	message_update (QString, bool)

Public Member Functions
	US_pcsaProcess (QList< US_SolveSim::DataSet * > &, QObject *=0)
	Create a PCSA processor object. More...

void	start_fit (double, double, double, double, int, int, int, int, int, int, int, double, double=0.0)
	Start the fit calculations. More...

void	final_fit (double)
	Complete the final fit for alpha scan or alpha change. More...

bool	get_results (US_DataIO::RawData , US_DataIO::RawData , US_Model , US_Noise , US_Noise *, int &, QStringList &, QVector< US_ModelRecord > &)
	Get results upon completion of all refinements. More...

void	get_mrec (US_ModelRecord &)
	Get best mrec result needed for an alpha scan. More...

void	put_mrec (US_ModelRecord &)
	Replace best mrec in internal mrecs list. More...

void	put_mrecs (QVector< US_ModelRecord > &)
	Replace internal mrecs list. More...

void	stop_fit (void)
	Stop a fit that is in progress. More...

void	clear_memory (void)
	Clear memory in preparation for fit start. More...

Static Public Member Functions
static double	fit_function_SL (double, double *)

static double	fit_function_IS (double, double *)

static double	fit_function_DS (double, double *)

static double	fit_function_HL (double, double *)

Static Public Attributes
static const int	solute_doubles = sizeof( US_ZSolute ) / sizeof( double )

Protected Member Functions
virtual void	timerEvent (QTimerEvent *e)

Private Slots
void	queue_task (WorkPacketPc &, double, double, int, int, QVector< US_ZSolute >)

int	slmodels (int, double, double, double, double, int, int)

int	sigmodels (int, double, double, double, double, int, int)

int	pl2models (double, double, double, double, int, int)

void	process_job (WorkerThreadPc *)

void	process_fxfinal (US_ModelRecord &)

void	submit_job (WorkPacketPc &, int)

void	free_worker (int)

void	model_statistics (QVector< US_ModelRecord > &, QStringList &)

QString	pmessage_head (void)

WorkPacketPc	next_job (void)

void	LevMarq_fit (void)

void	compute_final (void)

void	elite_limits (QVector< US_ModelRecord > &, double &, double &, double &, double &, double &, double &)

void	restart_fit (void)

static double	evaluate_model (QList< US_SolveSim::DataSet * > &, US_SolveSim::Simulation &)

Private Member Functions
long int	max_rss (void)

Private Attributes
QList< US_SolveSim::DataSet * > &	dsets

long int	maxrss

QList< WorkerThreadPc * >	wthreads

QList< WorkPacketPc >	job_queue

QVector< US_ModelRecord >	mrecs

QVector< int >	wkstates

QList< QVector< US_ZSolute > >	orig_sols

QVector< double >	rmsds

US_DataIO::EditedData *	edata

US_DataIO::RawData	sdata

US_DataIO::RawData	rdata

US_Model	model

US_Noise	ti_noise

US_Noise	ri_noise

US_SimulationParameters *	simparms

QString	errMsg

int	dbg_level

int	nthreads

int	cresolu

int	curvtype

int	nypts

int	nctotal

int	kcsteps

int	noisflag

int	nscans

int	npoints

int	nmtasks

int	kctask

int	kstask

int	minvarx

int	time_fg

int	time_lm

int	lmtm_id

int	fi_iter

int	fi_itermax

int	lmmxcall

int	st_mask

int	attr_x

int	attr_y

int	attr_z

bool	abort

bool	lm_done

bool	alpha_scn

double	xlolim

double	xuplim

double	ylolim

double	yuplim

double	cparam

double	varimin

double	alpha

double	alpha_fx

double	alpha_lm

double	parlims [12]

double	pfi_rmsd

double	cfi_rmsd

double	rd_frac

double	rd_thresh

QTime	timer

Detailed Description

PCSA Processor object.

This class sets up a set of PCSA simulations for a grid across an s and k range. It divides the refinements in the grid across a specified number of worker threads.

Definition at line 41 of file us_pcsa_process.h.

Member Enumeration Documentation

enum US_pcsaProcess::TaskState

The state of a task.

Enumerator
READY
WORKING
ABORTED

Definition at line 47 of file us_pcsa_process.h.

Constructor & Destructor Documentation

US_pcsaProcess::US_pcsaProcess	(	QList< US_SolveSim::DataSet * > &	dsets,
		QObject *	parent = `0`
	)

Create a PCSA processor object.

Parameters

dsets	List of experiment data sets
parent	Pointer to parent object

Definition at line 19 of file us_pcsa_process.cpp.

Member Function Documentation

void US_pcsaProcess::clear_memory ( void )

Clear memory in preparation for fit start.

Definition at line 2422 of file us_pcsa_process.cpp.

void US_pcsaProcess::compute_final ( void )

privateslot

Definition at line 2235 of file us_pcsa_process.cpp.

void US_pcsaProcess::elite_limits	(	QVector< US_ModelRecord > &	mrecs,
		double &	minyv,
		double &	maxyv,
		double &	minp1,
		double &	maxp1,
		double &	minp2,
		double &	maxp2
	)

privateslot

Definition at line 2050 of file us_pcsa_process.cpp.

double US_pcsaProcess::evaluate_model	(	QList< US_SolveSim::DataSet * > &	dsets,
		US_SolveSim::Simulation &	sim_vals
	)

staticprivateslot

Definition at line 2140 of file us_pcsa_process.cpp.

void US_pcsaProcess::final_fit ( double alf )

Complete the final fit for alpha scan or alpha change.

Parameters

alf	regularization alpha factor

Definition at line 297 of file us_pcsa_process.cpp.

double US_pcsaProcess::fit_function_DS	(	double	t,
		double *	par
	)

static

Definition at line 1393 of file us_pcsa_process.cpp.

double US_pcsaProcess::fit_function_HL	(	double	t,
		double *	par
	)

static

Definition at line 1523 of file us_pcsa_process.cpp.

double US_pcsaProcess::fit_function_IS	(	double	t,
		double *	par
	)

static

Definition at line 1262 of file us_pcsa_process.cpp.

double US_pcsaProcess::fit_function_SL	(	double	t,
		double *	par
	)

static

Definition at line 1136 of file us_pcsa_process.cpp.

void US_pcsaProcess::free_worker ( int tx )

privateslot

Definition at line 819 of file us_pcsa_process.cpp.

void US_pcsaProcess::get_mrec ( US_ModelRecord & p_mrec )

Get best mrec result needed for an alpha scan.

Parameters

p_mrec Model record

Definition at line 559 of file us_pcsa_process.cpp.

bool US_pcsaProcess::get_results	(	US_DataIO::RawData *	da_sim,
		US_DataIO::RawData *	da_res,
		US_Model *	da_mdl,
		US_Noise *	da_tin,
		US_Noise *	da_rin,
		int &	bm_ndx,
		QStringList &	modstats,
		QVector< US_ModelRecord > &	p_mrecs
	)

Get results upon completion of all refinements.

Parameters

da_sim	Calculated simulation data
da_res	Residuals data (exper - simul)
da_mdl	Composite model
da_tin	Time-invariant noise (or null)
da_rin	Radially-invariant noise (or null)
bm_ndx	Best model index
modstats	Mrecs report stringlist
p_mrecs	Model record vector

Returns: Success flag: true if successful

Definition at line 513 of file us_pcsa_process.cpp.

void US_pcsaProcess::LevMarq_fit ( void )

privateslot

Definition at line 1638 of file us_pcsa_process.cpp.

long int US_pcsaProcess::max_rss ( void )

private

Definition at line 54 of file us_pcsa_process.cpp.

void US_pcsaProcess::message_update	(	QString	,
		bool
	)

signal

void US_pcsaProcess::model_statistics	(	QVector< US_ModelRecord > &	mrecs,
		QStringList &	modstats
	)

privateslot

Definition at line 960 of file us_pcsa_process.cpp.

WorkPacketPc US_pcsaProcess::next_job ( void )

privateslot

Definition at line 866 of file us_pcsa_process.cpp.

int US_pcsaProcess::pl2models	(	double	xlo,
		double	xup,
		double	ylo,
		double	yup,
		int	nyp,
		int	nlpts
	)

privateslot

Definition at line 937 of file us_pcsa_process.cpp.

QString US_pcsaProcess::pmessage_head ( void )

privateslot

Definition at line 831 of file us_pcsa_process.cpp.

void US_pcsaProcess::process_complete ( int )

signal

void US_pcsaProcess::process_fxfinal ( US_ModelRecord & mrec )

privateslot

Definition at line 309 of file us_pcsa_process.cpp.

void US_pcsaProcess::process_job ( WorkerThreadPc * wthrd )

privateslot

Definition at line 658 of file us_pcsa_process.cpp.

void US_pcsaProcess::progress_update ( double )

signal

void US_pcsaProcess::put_mrec ( US_ModelRecord & a_mrec )

Replace best mrec in internal mrecs list.

Parameters

a_mrec Model record

Definition at line 565 of file us_pcsa_process.cpp.

void US_pcsaProcess::put_mrecs ( QVector< US_ModelRecord > & a_mrecs )

Replace internal mrecs list.

Parameters

a_mrecs Model records list

Definition at line 576 of file us_pcsa_process.cpp.

void US_pcsaProcess::queue_task	(	WorkPacketPc &	wtask,
		double	stry,
		double	endy,
		int	taskx,
		int	noisf,
		QVector< US_ZSolute >	isolutes
	)

privateslot

Definition at line 799 of file us_pcsa_process.cpp.

void US_pcsaProcess::restart_fit ( void )

privateslot

Definition at line 2316 of file us_pcsa_process.cpp.

int US_pcsaProcess::sigmodels	(	int	ctp,
		double	xlo,
		double	xup,
		double	ylo,
		double	yup,
		int	nyp,
		int	nlpts
	)

privateslot

Definition at line 914 of file us_pcsa_process.cpp.

int US_pcsaProcess::slmodels	(	int	ctp,
		double	xlo,
		double	xup,
		double	ylo,
		double	yup,
		int	nyp,
		int	res
	)

privateslot

Definition at line 886 of file us_pcsa_process.cpp.

void US_pcsaProcess::stage_complete	(	int	,
		int
	)

signal

void US_pcsaProcess::start_fit	(	double	xll,
		double	xul,
		double	yll,
		double	yul,
		int	nyp,
		int	res,
		int	typ,
		int	nth,
		int	noi,
		int	lmmxc,
		int	gfits,
		double	gfthr,
		double	alf = `0.0`
	)

Start the fit calculations.

Parameters

xll	x lower limit
xul	x upper limit
yll	y lower limit
yul	y upper limit
nyp	number of y points (variations)
res	resolution == line points count (model solutes)
typ	curve type (0->straight lines)
nth	number of threads
noi	noise flag: 0-3 for none\|ti\|ri\|both
lmmxc	L-M maximum calls
gfits	grid fit maximum iterations
gfthr	grid fit threshold difference fraction
alf	regularization alpha factor

Definition at line 60 of file us_pcsa_process.cpp.

void US_pcsaProcess::stop_fit ( void )

Stop a fit that is in progress.

Definition at line 263 of file us_pcsa_process.cpp.

void US_pcsaProcess::submit_job	(	WorkPacketPc &	wtask,
		int	thrx
	)

privateslot

Definition at line 636 of file us_pcsa_process.cpp.

void US_pcsaProcess::timerEvent ( QTimerEvent * e )

protectedvirtual

Definition at line 2200 of file us_pcsa_process.cpp.

Member Data Documentation

bool US_pcsaProcess::abort

private

Definition at line 178 of file us_pcsa_process.h.

double US_pcsaProcess::alpha

private

Definition at line 188 of file us_pcsa_process.h.

double US_pcsaProcess::alpha_fx

private

Definition at line 189 of file us_pcsa_process.h.

double US_pcsaProcess::alpha_lm

private

Definition at line 190 of file us_pcsa_process.h.

bool US_pcsaProcess::alpha_scn

private

Definition at line 180 of file us_pcsa_process.h.

int US_pcsaProcess::attr_x

private

Definition at line 174 of file us_pcsa_process.h.

int US_pcsaProcess::attr_y

private

Definition at line 175 of file us_pcsa_process.h.

int US_pcsaProcess::attr_z

private

Definition at line 176 of file us_pcsa_process.h.

double US_pcsaProcess::cfi_rmsd

private

Definition at line 193 of file us_pcsa_process.h.

double US_pcsaProcess::cparam

private

Definition at line 186 of file us_pcsa_process.h.

int US_pcsaProcess::cresolu

private

Definition at line 155 of file us_pcsa_process.h.

int US_pcsaProcess::curvtype

private

Definition at line 156 of file us_pcsa_process.h.

int US_pcsaProcess::dbg_level

private

Definition at line 153 of file us_pcsa_process.h.

QList< US_SolveSim::DataSet* >& US_pcsaProcess::dsets

private

Definition at line 124 of file us_pcsa_process.h.

US_DataIO::EditedData* US_pcsaProcess::edata

private

Definition at line 140 of file us_pcsa_process.h.

QString US_pcsaProcess::errMsg

private

Definition at line 151 of file us_pcsa_process.h.

int US_pcsaProcess::fi_iter

private

Definition at line 170 of file us_pcsa_process.h.

int US_pcsaProcess::fi_itermax

private

Definition at line 171 of file us_pcsa_process.h.

QList< WorkPacketPc > US_pcsaProcess::job_queue

private

Definition at line 131 of file us_pcsa_process.h.

int US_pcsaProcess::kcsteps

private

Definition at line 159 of file us_pcsa_process.h.

int US_pcsaProcess::kctask

private

Definition at line 164 of file us_pcsa_process.h.

int US_pcsaProcess::kstask

private

Definition at line 165 of file us_pcsa_process.h.

bool US_pcsaProcess::lm_done

private

Definition at line 179 of file us_pcsa_process.h.

int US_pcsaProcess::lmmxcall

private

Definition at line 172 of file us_pcsa_process.h.

int US_pcsaProcess::lmtm_id

private

Definition at line 169 of file us_pcsa_process.h.

long int US_pcsaProcess::maxrss

private

Definition at line 126 of file us_pcsa_process.h.

int US_pcsaProcess::minvarx

private

Definition at line 166 of file us_pcsa_process.h.

US_Model US_pcsaProcess::model

private

Definition at line 144 of file us_pcsa_process.h.

QVector< US_ModelRecord > US_pcsaProcess::mrecs

private

Definition at line 133 of file us_pcsa_process.h.

int US_pcsaProcess::nctotal

private

Definition at line 158 of file us_pcsa_process.h.

int US_pcsaProcess::nmtasks

private

Definition at line 163 of file us_pcsa_process.h.

int US_pcsaProcess::noisflag

private

Definition at line 160 of file us_pcsa_process.h.

int US_pcsaProcess::npoints

private

Definition at line 162 of file us_pcsa_process.h.

int US_pcsaProcess::nscans

private

Definition at line 161 of file us_pcsa_process.h.

int US_pcsaProcess::nthreads

private

Definition at line 154 of file us_pcsa_process.h.

int US_pcsaProcess::nypts

private

Definition at line 157 of file us_pcsa_process.h.

QList< QVector< US_ZSolute > > US_pcsaProcess::orig_sols

private

Definition at line 137 of file us_pcsa_process.h.

double US_pcsaProcess::parlims[12]

private

Definition at line 191 of file us_pcsa_process.h.

double US_pcsaProcess::pfi_rmsd

private

Definition at line 192 of file us_pcsa_process.h.

double US_pcsaProcess::rd_frac

private

Definition at line 194 of file us_pcsa_process.h.

double US_pcsaProcess::rd_thresh

private

Definition at line 195 of file us_pcsa_process.h.

US_DataIO::RawData US_pcsaProcess::rdata

private

Definition at line 142 of file us_pcsa_process.h.

US_Noise US_pcsaProcess::ri_noise

private

Definition at line 147 of file us_pcsa_process.h.

QVector< double > US_pcsaProcess::rmsds

private

Definition at line 139 of file us_pcsa_process.h.

US_DataIO::RawData US_pcsaProcess::sdata

private

Definition at line 141 of file us_pcsa_process.h.

US_SimulationParameters* US_pcsaProcess::simparms

private

Definition at line 149 of file us_pcsa_process.h.

const int US_pcsaProcess::solute_doubles = sizeof( US_ZSolute ) / sizeof( double )

static

Definition at line 107 of file us_pcsa_process.h.

int US_pcsaProcess::st_mask

private

Definition at line 173 of file us_pcsa_process.h.

US_Noise US_pcsaProcess::ti_noise

private

Definition at line 146 of file us_pcsa_process.h.

int US_pcsaProcess::time_fg

private

Definition at line 167 of file us_pcsa_process.h.

int US_pcsaProcess::time_lm

private

Definition at line 168 of file us_pcsa_process.h.

QTime US_pcsaProcess::timer

private

Definition at line 197 of file us_pcsa_process.h.

double US_pcsaProcess::varimin

private

Definition at line 187 of file us_pcsa_process.h.

QVector< int > US_pcsaProcess::wkstates

private

Definition at line 135 of file us_pcsa_process.h.

QList< WorkerThreadPc* > US_pcsaProcess::wthreads

private

Definition at line 130 of file us_pcsa_process.h.

double US_pcsaProcess::xlolim

private

Definition at line 182 of file us_pcsa_process.h.

double US_pcsaProcess::xuplim

private

Definition at line 183 of file us_pcsa_process.h.

double US_pcsaProcess::ylolim

private

Definition at line 184 of file us_pcsa_process.h.

double US_pcsaProcess::yuplim

private

Definition at line 185 of file us_pcsa_process.h.

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

Public Types

Signals

Public Member Functions

Static Public Member Functions

Static Public Attributes

Protected Member Functions

Private Slots

Private Member Functions

Private Attributes

Detailed Description

Member Enumeration Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation