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Reorganise CIF Import GUI, Molecular Supercell Generation & Configura…
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…tion Outputs (#1679)

Co-authored-by: Tristan Youngs <[email protected]>
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jws-1 and trisyoungs authored Nov 13, 2023
1 parent 3732746 commit a1d1b75
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Showing 9 changed files with 1,041 additions and 1,001 deletions.
6 changes: 4 additions & 2 deletions src/gui/importCIFDialog.h
Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,7 @@ class ImportCIFDialog : public WizardDialog
CIFHandler cifHandler_;
// Flags
Flags<CIFHandler::UpdateFlags> updateFlags_;
Flags<CIFHandler::OutputFlags> outputFlags_;

private:
// Apply CIF bond definitions within specified species
Expand All @@ -58,8 +59,7 @@ class ImportCIFDialog : public WizardDialog
CIFInfoPage, /* Basic CIF info page to check parsing */
StructurePage, /* Structure page */
CleanedPage, /* Cleaned structure page */
SupercellPage, /* Options to create supercell */
OutputSpeciesPage /* Output Species page */
OutputSpeciesPage, /* Output Species page */
};

protected:
Expand Down Expand Up @@ -146,6 +146,8 @@ class ImportCIFDialog : public WizardDialog
Configuration *partitioningConfiguration_;

private slots:
void on_OutputMolecularRadio_clicked(bool checked);
void on_OutputFrameworkRadio_clicked(bool checked);
void on_OutputSupermoleculeRadio_clicked(bool checked);
void on_OutputConfigurationCheck_clicked(bool checked);
};
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⚠️ Performance Alert ⚠️

Possible performance regression was detected for benchmark.
Benchmark result of this commit is worse than the previous benchmark result exceeding threshold 2.

Benchmark suite Current: a1d1b75 Previous: 3732746 Ratio
BM_Fourier/16384 1240338883.500044 ns/iter 553939330.0000484 ns/iter 2.24

This comment was automatically generated by workflow using github-action-benchmark.

CC: @disorderedmaterials/dissolve-devs

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