Class Avogadro::MoleQueue::InputGeneratorDialog#

class Avogadro::MoleQueue::InputGeneratorDialog : public QDialog#

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

<avogadro/molequeue/inputgeneratordialog.h>

Unnamed Group

InputGeneratorWidget &widget()#
Returns

A reference to the internal InputGeneratorWidget.

const InputGeneratorWidget &widget() const#
Returns

A reference to the internal InputGeneratorWidget.

Public Functions

explicit InputGeneratorDialog(QWidget *parent_ = nullptr)#
explicit InputGeneratorDialog(const QString &scriptFileName, QWidget *parent_ = nullptr)#
~InputGeneratorDialog() override#
void setInputGeneratorScript(const QString &scriptFilePath)#

Use the input generator script pointed to by scriptFilePath.

Parameters

scriptFilePath – Absolute path to generator script.

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);

Public Slots

void setMolecule(QtGui::Molecule *mol)#

Set the molecule used in the simulation.