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Debugged level A #22

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Debugged level A #22

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@lolasanchezzz lolasanchezzz commented Oct 15, 2025

In this branch errors of launching level A have been solved.
This includes:

  • checking if model and map where fitted and if not, try to fit them
  • updated mapq version
  • map-guinier problems
  • use of the receptor preparator protocol

@lolasanchezzz
added use of receptor preparation for all entries to use pdbfixer
e2ef3d3
@lolasanchezzz
correct error in checkin with phenix
50349b4
@lolasanchezzz
added possibility to not have all fsc values
106a1ef
@lolasanchezzz
added resolution limit for Guinier model
a5e631d
@lolasanchezzz
retrieve .cif file in mapq section by extension instead of PDB ID
104b395
@lolasanchezzz
add filtering of None entries in resolutionEstimate
be668dc
@lolasanchezzz
multiplied coordinates by -1 due to scipion convention
8d7639e
@lolasanchezzz
exceptions if fitting fails
ca1a44d
@lolasanchezzz
add message for elimination of hetero atoms and undefined residues
19db510
@lolasanchezzz
add input to receptor preparation protocol to not add atoms and residues
256676f
@lolasanchezzz
updated fitting section using dock in map and fit in map
f324924
@lolasanchezzz
filtered out unknown (?) mapq scores
5be96d2
@lolasanchezzz
receptor preparation protocol import updated
b66009f
@lolasanchezzz
set protocol labels
f34999d
@lolasanchezzz
added adjust volumes protocol before Guinier analysis
4234541
@lolasanchezzz
adjusted q-score threshold depending on resolution
3d38c8e
@lolasanchezzz
updated report feedback for EMRinguer anlaysis
39cd835
@lolasanchezzz
extended histogram limits for DAQ (-2,2)
b448016
@lolasanchezzz
updated messages in constants.py
53dea00
@lolasanchezzz
added report message in phenix reporting
f50814b
@lolasanchezzz
Skip EMRinguer for resolutions worse than 5Å
57e8a8e
@lolasanchezzz
updated correlation coef calculation in guinier model
be27dec
@lolasanchezzz
added message regarding straight lines in the rolling window EMRinger…
1fc5c83 
… analysis
@lolasanchezzz
updated warning message in EMRinguer
d0a339c
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@sanlopez sanlopez Awaiting requested review from sanlopez

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