The InputGeneratorDialog class provides a thin wrapper around InputGeneratorWidget for standalone use.
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#include <inputgeneratordialog.h>
<avogadro/molequeue/inputgeneratordialog.h>
- See also
- InputGenerator InputGeneratorWidget
◆ setInputGeneratorScript()
void setInputGeneratorScript |
( |
const QString & |
scriptFilePath | ) |
|
Use the input generator script pointed to by scriptFilePath.
- Parameters
-
scriptFilePath | Absolute path to generator script. |
◆ widget() [1/2]
◆ widget() [2/2]
◆ configureBatchJob()
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);
dlg.configureBatchJob(*batch);
foreach(mol)
batch->submitNextJob(mol);
◆ setMolecule
Set the molecule used in the simulation.
The documentation for this class was generated from the following file: