AvogadroLibs  1.92.0
Public Member Functions | List of all members
InputGeneratorWidget Class Reference

The InputGeneratorWidget class provides a user interface for configuring, saving, editing, and running input files produced by InputGenerator scripts. More...

#include <inputgeneratorwidget.h>

Inheritance diagram for InputGeneratorWidget:

Public Member Functions

 InputGeneratorWidget (QWidget *parent_=0)
 
void setInputGeneratorScript (const QString &scriptFilePath)
 
void setMolecule (QtGui::Molecule *mol)
 
const InputGeneratorinputGenerator () const
 
bool batchMode () const
 
bool configureBatchJob (BatchJob &batch) const
 
void setBatchMode (bool m)
 
void closeClicked ()
 closeClicked is emitted when the close button is clicked.
 
void openJobOutput (const ::MoleQueue::JobObject &job)
 
void showEvent (QShowEvent *e) override
 

Detailed Description

<avogadro/molequeue/inputgeneratorwidget.h>

See also
InputGenerator InputGeneratorDialog

The InputGeneratorWidget creates a GUI to represent the options given by an input generator script, and has some utilities for job submission through MoleQueue.

By default, the widget will configure input files for a single molecule, which can be either written to disk or submitted for processing with MoleQueue.

By enabling batch mode (setBatchMode()), the current molecule is used to configure a calculation for submission to MoleQueue, and the parameters are saved. These may be used to configure and submit jobs for other molecules.

Constructor & Destructor Documentation

◆ InputGeneratorWidget()

InputGeneratorWidget ( QWidget *  parent_ = 0)
explicit

Construct a widget that dynamically generates a GUI to configure the InputGenerator script specified by scriptFilePath.

Member Function Documentation

◆ setInputGeneratorScript()

void setInputGeneratorScript ( const QString &  scriptFilePath)

Use the input generator script pointed to by scriptFilePath.

Parameters
scriptFilePathAbsolute path to generator script.

◆ setMolecule()

void setMolecule ( QtGui::Molecule mol)

Set the molecule used in the simulation.

◆ inputGenerator()

const InputGenerator& inputGenerator ( ) const

Access to the underlying input generator object.

◆ batchMode()

bool batchMode ( ) const
Returns
True if the widget is in batch mode. See the class documentation for details. Default is false.

◆ configureBatchJob()

bool configureBatchJob ( BatchJob batch) const

Collect the current calculation parameters and prompt for MoleQueue options. Both option sets are stored in batch.

◆ setBatchMode

void setBatchMode ( bool  m)
slot

Enable/disable 'template mode'. See the class documentation for details. Default is off.

◆ openJobOutput

void openJobOutput ( const ::MoleQueue::JobObject &  job)
signal

Emitted when the user requests that a job's output be loaded in Avogadro.

◆ showEvent()

void showEvent ( QShowEvent *  e)
overrideprotected

Reimplemented to update preview text. Hidden dialogs will wait until they are reshown to update the text to prevent overwriting any modified buffers.


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