Avogadro::MoleQueue::InputGeneratorWidget#

class InputGeneratorWidget : public JsonWidget#

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

The

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

See also

InputGenerator InputGeneratorDialog

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.

Unnamed Group

inline const InputGenerator &inputGenerator() const#: Access to the underlying input generator object.

inline bool batchMode() const#

Returns:: True if the widget is in batch mode. See the class documentation for details. Default is false.

bool configureBatchJob(BatchJob &batch) const#: Collect the current calculation parameters and prompt for MoleQueue options. Both option sets are stored in batch.

virtual void setMolecule(QtGui::Molecule *mol) override#: Access to the underlying input generator object.

void setBatchMode(bool m)#: Enable/disable ‘template mode’. See the class documentation for details. Default is off.

void closeClicked()#: closeClicked is emitted when the close button is clicked.

void openJobOutput(const JobObject &job)#: Emitted when the user requests that a job’s output be loaded in Avogadro.

void showEvent(QShowEvent *e) override#: Reimplemented to update preview text. Hidden dialogs will wait until they are reshown to update the text to prevent overwriting any modified buffers.

virtual void updateOptions() override#: Access to the underlying input generator object.

Public Functions

explicit InputGeneratorWidget(QWidget *parent_ = nullptr)#: Construct a widget that dynamically generates a GUI to configure the InputGenerator script specified by scriptFilePath.

~InputGeneratorWidget() override#

void setInputGeneratorScript(const QString &scriptFilePath)#

Use the input generator script pointed to by scriptFilePath.

Parameters:: scriptFilePath – Absolute path to generator script.