AvogadroLibs 1.98.1
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Public Slots | Public Member Functions | List of all members
InputGeneratorDialog Class Reference

The InputGeneratorDialog class provides a thin wrapper around InputGeneratorWidget for standalone use. More...

#include <inputgeneratordialog.h>

Inheritance diagram for InputGeneratorDialog:

Public Slots

void setMolecule (QtGui::Molecule *mol)
 

Public Member Functions

 InputGeneratorDialog (QWidget *parent_=nullptr)
 
 InputGeneratorDialog (const QString &scriptFileName, QWidget *parent_=nullptr)
 
void setInputGeneratorScript (const QString &scriptFilePath)
 
bool configureBatchJob (BatchJob &batch)
 
InputGeneratorWidgetwidget ()
 
const InputGeneratorWidgetwidget () const
 

Detailed Description

<avogadro/molequeue/inputgeneratordialog.h>

See also
InputGenerator InputGeneratorWidget

Member Function Documentation

◆ setInputGeneratorScript()

void setInputGeneratorScript ( const QString &  scriptFilePath)

Use the input generator script pointed to by scriptFilePath.

Parameters
scriptFilePathAbsolute path to generator script.

◆ widget() [1/2]

InputGeneratorWidget & widget ( )
Returns
A reference to the internal InputGeneratorWidget.

◆ widget() [2/2]

const InputGeneratorWidget & widget ( ) const
Returns
A reference to the internal InputGeneratorWidget.

◆ configureBatchJob()

bool configureBatchJob ( BatchJob batch)
 Used to configure batch jobs.

 When performing the same calculation on a number of molecules, this method
 will ask the user to configure a calculation using the current molecule and
 input generator settings. After the calculation settings are accepted, a
 MoleQueueDialog is used to set job options. Both calculation and job
 options are stored in the supplied BatchJob object.

 Errors are handled internally. User cancellation is indicated by this
 method returning false.

 To submit jobs using the configured options, call BatchJob::submitNextJob
 for each molecule.

 Typical usage:
BatchJob *batch = ...;
InputGeneratorDialog dlg(scriptFilePath, windowParent);
dlg.setMolecule(&refMol); // Representative molecule as placeholder in GUI.
dlg.configureBatchJob(*batch);
foreach(mol)
batch->submitNextJob(mol);
The BatchJob class manages a collection of jobs that are configured using the same InputGenerator and...
Definition batchjob.h:34
virtual BatchId submitNextJob(const Core::Molecule &mol)
The InputGeneratorDialog class provides a thin wrapper around InputGeneratorWidget for standalone use...
Definition inputgeneratordialog.h:33

◆ setMolecule

void setMolecule ( QtGui::Molecule mol)
slot

Set the molecule used in the simulation.


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