Class Avogadro::MoleQueue::InputGeneratorWidget#

class Avogadro::MoleQueue::InputGeneratorWidget : public JsonWidget#

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

<avogadro/molequeue/inputgeneratorwidget.h>

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.

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.