xchem / XChemExplorer

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XCE Cannot differentiate when between autoproc runs when selecting data processing #406

Closed Daren-fearon closed 2 years ago

Daren-fearon commented 2 years ago

When manually selecting which processing run for a dataset (for example in case of wrong space group) XCE cannot differentiate between autproc runs and selects same log file for two runs.

Example - selecting run 3 (autoproc C2221) and run 4 (autoproc C121) result in links being created to the same aimless.log

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==> XCE: GN6S-x0006: getting updated information from DB mainTable ==> XCE: GN6S-x0052: changing selected autoprocessing result to lb25843-4 GN6S-x0052_1 autoPROC ==> XCE: changing directory to /dls/labxchem/data/2021/lb25843-3/processing/analysis/model_building/GN6S-x0052 ==> XCE: WARNING! removing GN6S-x0052.mtz ==> XCE: GN6S-x0052: looking for autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/truncate-unique.mtz ==> XCE: linking MTZ file from different auto-processing pipeline: ==> XCE: ln -s autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/truncate-unique.mtz GN6S-x0052.mtz ==> XCE: WARNING! removing GN6S-x0052.log ==> XCE: GN6S-x0052: looking for autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/aimless.log ==> XCE: linking LOG file from different auto-processing pipeline: ==> XCE: ln -s autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/aimless.log GN6S-x0052.log ==> XCE: GN6S-x0052: updating row in Datasets table here ==> XCE: GN6S-x0052: getting updated information from DB mainTable ==> XCE: GN6S-x0052: changing selected autoprocessing result to lb25843-4 GN6S-x0052_1 autoPROC ==> XCE: changing directory to /dls/labxchem/data/2021/lb25843-3/processing/analysis/model_building/GN6S-x0052 ==> XCE: WARNING! removing GN6S-x0052.mtz ==> XCE: GN6S-x0052: looking for autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/truncate-unique.mtz ==> XCE: linking MTZ file from different auto-processing pipeline: ==> XCE: ln -s autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/truncate-unique.mtz GN6S-x0052.mtz ==> XCE: WARNING! removing GN6S-x0052.log ==> XCE: GN6S-x0052: looking for autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/aimless.log ==> XCE: linking LOG file from different auto-processing pipeline: ==> XCE: ln -s autoprocessing/lb25843-4-GN6S-x0052_1autoPROC_05483841-9fbc-470f-b258-746eb1b639eb/aimless.log GN6S-x0052.log ==> XCE: GN6S-x0052: updating row in Datasets table here ==> XCE: GN6S-x0052: getting updated information from DB mainTable

tkrojer commented 2 years ago

This was actually a problem for a long time. Should be fixed in v1.7.36