Resolve issue #80 fixing indexing issue for start parameter affecting timesteps #82
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harryswift01
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Apr 7, 2025
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This looks like a nice way to ensure that the index issue is resolved to prevent out-of-bounds errors, I'm happy for this to be merged in.
jimboid
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Apr 7, 2025
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jimboid
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This looks to have contained the bug affecting the timesteps. Looks like an elegant solution with concise code.
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Summary
This PR is to fix an index issue that caused out of bounds errors when the start parameter for selecting a subset of frames from the trajectory was not zero.
Changes
In the get_matrices and assign_conformation functions where the code was looping over timesteps, changed from using timestep.frame to using an index that counts from the first timestep used rather than the frame number in the original trajectory (timestep_index = timestep.frame - start).
Impact