Rob/mdanse trajectory filter #615
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…ydrogen) atomic trajectory csv data for testing
…tion of filter object
ChiCheng45
reviewed
Dec 17, 2024
Comment on lines
47
to
89
| settings = collections.OrderedDict() | ||
| settings["trajectory"] = ("HDFTrajectoryConfigurator", {}) | ||
| settings["frames"] = ( | ||
| "CorrelationFramesConfigurator", | ||
| {"dependencies": {"trajectory": "trajectory"}}, | ||
| ) | ||
| settings["instrument_resolution"] = ( | ||
| "InstrumentResolutionConfigurator", | ||
| {"dependencies": {"trajectory": "trajectory", "frames": "frames"}}, | ||
| ) | ||
| settings["projection"] = ( | ||
| "ProjectionConfigurator", | ||
| {"label": "project coordinates"}, | ||
| ) | ||
| settings["trajectory_filter"] = ( | ||
| "TrajectoryFilterConfigurator", | ||
| {"dependencies": {"trajectory": "trajectory"}}, | ||
| ) | ||
| settings["atom_selection"] = ( | ||
| "AtomSelectionConfigurator", | ||
| {"dependencies": {"trajectory": "trajectory"}}, | ||
| ) | ||
| settings["atom_transmutation"] = ( | ||
| "AtomTransmutationConfigurator", | ||
| { | ||
| "dependencies": { | ||
| "trajectory": "trajectory", | ||
| "atom_selection": "atom_selection", | ||
| } | ||
| }, | ||
| ) | ||
| settings["weights"] = ( | ||
| "WeightsConfigurator", | ||
| { | ||
| "default": "atomic_weight", | ||
| "dependencies": {"atom_selection": "atom_selection"}, | ||
| }, | ||
| ) | ||
| settings["output_files"] = ( | ||
| "OutputTrajectoryConfigurator", | ||
| {"format": "MDTFormat"}, | ||
| ) | ||
| settings["running_mode"] = ("RunningModeConfigurator", {}) |
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Some of these settings are not used and/or are not relevant to the filter job. They can be removed, this will clear up the job settings in the actions tab as well.
ChiCheng45
reviewed
Dec 17, 2024
Comment on lines
+100
to
+111
| def configure(self, value: str): | ||
| """Configure an input value. | ||
|
|
||
| Parameters | ||
| ---------- | ||
| value : str | ||
| The selection setting in a json readable format. | ||
| """ | ||
| print(f"Configuring {value}") | ||
| self.settings = value | ||
| self["value"] = self.settings | ||
|
|
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Can we update this so that it includes some error checking? See any of the other configurators e.g. the FloatConfigurator. This is so that invalid settings are not inputted, this will also provide a warning to the user in the GUI. Also, please use the MDANSE logger instead of printing.
ChiCheng45
reviewed
Dec 17, 2024
ChiCheng45
reviewed
Dec 17, 2024
ChiCheng45
reviewed
Dec 17, 2024
ChiCheng45
reviewed
Dec 17, 2024
…attenuation + fix freq -> energy conversion
ChiCheng45
reviewed
Dec 19, 2024
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Description of work
TODO:
(Probably don't need to solve all of these immediately - some may become issues for further work after this is completed)
UI
UI &/or Backend
Backend
Tests
Other
Fixes
A list of fixes.
To test
Please describe the tests that were run to verify the changes.