Class Avogadro::MoleQueue::InputGeneratorDialog#
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class InputGeneratorDialog : public QDialog#
The InputGeneratorDialog class provides a thin wrapper around InputGeneratorWidget for standalone use.
<avogadro/molequeue/inputgeneratordialog.h>
See also
Unnamed Group
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InputGeneratorWidget &widget()#
- Returns:
A reference to the internal InputGeneratorWidget.
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const InputGeneratorWidget &widget() const#
- Returns:
A reference to the internal InputGeneratorWidget.
Public Functions
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explicit InputGeneratorDialog(QWidget *parent_ = nullptr)#
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explicit InputGeneratorDialog(const QString &scriptFileName, QWidget *parent_ = nullptr)#
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~InputGeneratorDialog() override#
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void setInputGeneratorScript(const QString &scriptFilePath)#
Use the input generator script pointed to by scriptFilePath.
- Parameters:
scriptFilePath – Absolute path to generator script.
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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);
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InputGeneratorWidget &widget()#