AvogadroLibs
1.91.0
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The InputGeneratorDialog class provides a thin wrapper around InputGeneratorWidget for standalone use. More...
#include <inputgeneratordialog.h>
Public Slots | |
void | setMolecule (QtGui::Molecule *mol) |
Public Member Functions | |
InputGeneratorDialog (QWidget *parent_=0) | |
InputGeneratorDialog (const QString &scriptFileName, QWidget *parent_=0) | |
void | setInputGeneratorScript (const QString &scriptFilePath) |
bool | configureBatchJob (BatchJob &batch) |
InputGeneratorWidget & | widget () |
const InputGeneratorWidget & | widget () const |
<avogadro/molequeue/inputgeneratordialog.h>
void setInputGeneratorScript | ( | const QString & | scriptFilePath | ) |
Use the input generator script pointed to by scriptFilePath.
scriptFilePath | Absolute path to generator script. |
InputGeneratorWidget& widget | ( | ) |
const InputGeneratorWidget& widget | ( | ) | const |
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:
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slot |
Set the molecule used in the simulation.