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Rob/mdanse trajectory filter#615

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RobBuchananCompPhys wants to merge 63 commits intoprotosISISNeutronMuon/MDANSE:protosfrom rob/mdanse-trajectory-filterISISNeutronMuon/MDANSE:rob/mdanse-trajectory-filterCopy head branch name to clipboard

+12,096-6

Commits

Commits on Feb 3, 2025

• initial filter class

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  e38c112

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• updated filter classes for better design, initial filter gui widget

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  9116a95

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• update filter widget and configurator

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  9f1d2ca

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• futher work on widget and configurator

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  ac822ec

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• change method name

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  8e2fa65

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• filter designer widget initial commit

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  4a6d9d5

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• input widget, job

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  0a15474

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• add basic unit tests for functioning of filter class, with methane (hydrogen) atomic trajectory csv data for testing

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  299ed7d

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• added tooltips from filter input descriptions, string+json representation of filter object

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  25ce221

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• run job - apply filter and write output trajectory

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  a7eb881

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• get timestep and n steps if not defined

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  a1c7708

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• fix filter designer crash when returning to input page

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  03dc64a

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• fix array not json serializable when dumping bandpass filter cutoffs

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  3c567ec

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• get filtered trajectories into new array

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  f1d9daf

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• remove unused method

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  1d72afe

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• actually use number of simulation steps, not number of atoms (!)

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  ec7ba19

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• standalone method to compute power spectrum for trajectory

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  97896b4

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• cleaner array initialisation

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  532043c

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• build out support for superimposed plot of trajectory power spectral attenuation + fix freq -> energy conversion

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  70992ca

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• compute attenuation graph

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  500a2bb

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• compute attenuation graph part 2 - ensure proper conversion between freq and energy

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  031f66a

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• remove unused arg

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  1952f8e

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• set x axis limits

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• write filter configuration to metadata

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• move to trajectory category

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• frames configurator

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• remove rough script

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  9b727b2

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• temporarily move trajectory filter job back to original categories

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• complete docstrings for signal methods

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• numpy docstrings for ui

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  668c9eb

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• Change category

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  a1d4778

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• correct form of z-transform polynomial string

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  bbcc829

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• fix key, data path

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  265bebd

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• unit test data path

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  ea3106b

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• fix key for power spectrum

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  e73f328

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• add error checking to configurator

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  a8e7ee0

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• rmeove unused settings

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  4ec56d4

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• keep some settings required for power spectrum calc

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  673143c

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• restore configurator

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• dynamic x axis limits

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  5b71d8f

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• further work on power spectrum calc

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• x limit value

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  2f1656b

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• add factor to frequency axis

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• add back initial positions to atomic trajectories when filter is not lowpass (which results in removing them)

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• don't store atom initial positions in big array, get them on the fly

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  fa6df4f

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• basic unit tests

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  b62b38e

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• get attribute in case undefined on filter instance

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  a4fbb2d

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• digital filter overrides

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  acf0f22

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• incorporate digital filters in ui

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• preferences tooltips

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• inline preference tooltips

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• apply black formatting

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  f8d036f

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• black format 2

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  1bec041

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• fix typo in filter name

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Commits on Feb 4, 2025

• refactor 1

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• refactor 2

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• refactor 3

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• black reformat

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  4aa5918

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• use single quote to access property inside f string

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  b0a62b9

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• refactor

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  b24005c

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• remove unsupported operator

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  41b0d3e

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• fix not callable error

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  c437c78

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• add in missing job

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