GlobalBase Class Reference

#include <globalbase.h>

List of all members.

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Detailed Description

This class allows setup of the global calculation options.

It contains the implementation for the widget GlobalWidget.

Definition at line 35 of file globalbase.h.

Public Types
enum	Calculation { SinglePointEnergy, EnergyAndForces, GeometryOptimization, Frequencies }
enum	Buur { NoBuur, PC, SM }
enum	Run { Xbrabo, Script, Queue }
Public Slots
void	reset ()
	Resets all widgets to their default values.
Public Member Functions
	GlobalBase (QWidget *parent=0, const char *name=0, bool modal=FALSE, WFlags fl=0)
	~GlobalBase ()
	The default destructor.
void	setDefaultName (const QString name)
	Sets the default calculation name.
unsigned int	calculationType () const
	Returns the type of calculation.
unsigned int	buurType () const
	Returns the type of crystal calculation.
bool	extendedFormat () const
	Returns true if extended format is to be used.
QString	description () const
	Returns the description for the calculation.
QString	name () const
	Returns the name of the calculation.
QString	directory () const
	Returns the directory in which the calculation will be run.
unsigned int	runType () const
	Returns the type of run.
unsigned int	queue () const
	Returns the queue to which the script file should be submitted.
void	allowChanges (const bool status)
	Allows or prohibits changing every option.
void	loadCML (const QDomElement *root)
	Reads the widget data from a QDomElement.
void	saveCML (QDomElement *root)
	Saves the widget data to a QDomElement.
Protected Slots
void	accept ()
	Overridden from GlobalWidget::accept().
void	reject ()
	Overriden from GlobalWidget::reject().
Private Slots
void	setChanged (const bool state=true)
	Sets the 'changed' property of the dialog.
void	correctType (int index)
	Corrects the calculation type, because only Single Point Energy and Energy & Forces are implemented ATM.
void	chooseDir ()
	Chooses a directory using a dialog.
Private Member Functions
void	makeConnections ()
	Sets up the permanent connections. Called once from the constructor.
void	init ()
	Initializes the dialog. Called once from the constructor.
void	saveWidgets ()
	Saves the status of the widgets to a data struct.
void	restoreWidgets ()
	Restores the status of the widgets from the data struct.
Private Attributes
WidgetData	data
	Internal data structure.
QString	defaultName
	Name() when reset is issued.
bool	widgetChanged
	Holds the 'changed' property of the widget.
Classes
struct	WidgetData
	Struct local to the class GLobalBase containing the data pertaining to all widgets. More...

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Member Enumeration Documentation

enum GlobalBase::Calculation

Enumerator: SinglePointEnergy  EnergyAndForces  GeometryOptimization  Frequencies  Definition at line 44 of file globalbase.h.

enum GlobalBase::Buur

Enumerator: NoBuur  PC  SM  Definition at line 45 of file globalbase.h.

enum GlobalBase::Run

Enumerator: Xbrabo  Script  Queue  Definition at line 46 of file globalbase.h.

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Constructor & Destructor Documentation

GlobalBase::GlobalBase (  QWidget *  parent = 0, const char *  name = 0, bool  modal = FALSE, WFlags  fl = 0 )

Definition at line 58 of file globalbase.cpp.

GlobalBase::~GlobalBase (   )

The default destructor. Definition at line 71 of file globalbase.cpp.

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Member Function Documentation

void GlobalBase::setDefaultName (  const QString  name  )

Sets the default calculation name. Definition at line 78 of file globalbase.cpp.

unsigned int GlobalBase::calculationType (   )  const

Returns the type of calculation. GlobalBase::SinglePointEnergy GlobalBase::EnergyAndForces GlobalBase::GeometryOptimization GlobalBase::Frequencies Definition at line 86 of file globalbase.cpp.

unsigned int GlobalBase::buurType (   )  const

Returns the type of crystal calculation. GlobalBase::NoBuur GlobalBase::PC GlobalBase::SM Definition at line 97 of file globalbase.cpp.

bool GlobalBase::extendedFormat (   )  const

Returns true if extended format is to be used. Definition at line 110 of file globalbase.cpp.

QString GlobalBase::description (   )  const

Returns the description for the calculation. Definition at line 117 of file globalbase.cpp.

QString GlobalBase::name (   )  const

Returns the name of the calculation. Definition at line 124 of file globalbase.cpp.

QString GlobalBase::directory (   )  const

Returns the directory in which the calculation will be run. Definition at line 131 of file globalbase.cpp.

unsigned int GlobalBase::runType (   )  const

Returns the type of run. GlobalBase::Xbrabo : under control of the program GlobalBase::Script : using a script file GlobalBase::Queue : submitting a script file to a queue Definition at line 138 of file globalbase.cpp.

unsigned int GlobalBase::queue (   )  const

Returns the queue to which the script file should be submitted. Definition at line 148 of file globalbase.cpp.

void GlobalBase::allowChanges (  const bool  status  )

Allows or prohibits changing every option. During a calculation most options may not be changed (type, format, queue, etc.). Definition at line 155 of file globalbase.cpp.

void GlobalBase::loadCML (  const QDomElement *  root  )

Reads the widget data from a QDomElement. Definition at line 166 of file globalbase.cpp.

void GlobalBase::saveCML (  QDomElement *  root  )

Saves the widget data to a QDomElement. Definition at line 204 of file globalbase.cpp.

void GlobalBase::reset (   )  [slot]

Resets all widgets to their default values. Definition at line 230 of file globalbase.cpp.

void GlobalBase::accept (   )  [protected, slot]

Overridden from GlobalWidget::accept(). Definition at line 258 of file globalbase.cpp.

void GlobalBase::reject (   )  [protected, slot]

Overriden from GlobalWidget::reject(). Definition at line 276 of file globalbase.cpp.

void GlobalBase::setChanged (  const bool  state = true  )  [private, slot]

Sets the 'changed' property of the dialog. Defaults to true if no argument is provided. Definition at line 293 of file globalbase.cpp.

void GlobalBase::correctType (  int  index  )  [private, slot]

Corrects the calculation type, because only Single Point Energy and Energy & Forces are implemented ATM. Definition at line 301 of file globalbase.cpp.

void GlobalBase::chooseDir (   )  [private, slot]

Chooses a directory using a dialog. Definition at line 310 of file globalbase.cpp.

void GlobalBase::makeConnections (   )  [private]

Sets up the permanent connections. Called once from the constructor. Definition at line 324 of file globalbase.cpp.

void GlobalBase::init (   )  [private]

Initializes the dialog. Called once from the constructor. Definition at line 350 of file globalbase.cpp.

void GlobalBase::saveWidgets (   )  [private]

Saves the status of the widgets to a data struct. Definition at line 362 of file globalbase.cpp.

void GlobalBase::restoreWidgets (   )  [private]

Restores the status of the widgets from the data struct. Definition at line 385 of file globalbase.cpp.

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Member Data Documentation

WidgetData GlobalBase::data [private]

Internal data structure. Definition at line 97 of file globalbase.h.

QString GlobalBase::defaultName [private]

Name() when reset is issued. Definition at line 98 of file globalbase.h.

bool GlobalBase::widgetChanged [private]

Holds the 'changed' property of the widget. Definition at line 99 of file globalbase.h.

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