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Add pink-beam heating peak shape#944

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psavery wants to merge 24 commits into
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pvoight-heating
Open

Add pink-beam heating peak shape#944
psavery wants to merge 24 commits into
masterfrom
pvoight-heating

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@psavery

@psavery psavery commented Jun 10, 2026

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Overview

Adds a sigma-based heating pink-beam peak shape (pvheating, peakshape 3)
for heating experiments, and splits the existing tau-based math into its own
exponential shape (pvexponential, peakshape 4). Both are wired through
fitpeak, spectrum, and WPPF, with tests for each. Also adds a ruff config.

Affected Workflows

Core: new peak shapes added, and pink_beam_dcs issues fixed in a few places
Powder: same but for WPPF

Documentation Changes

None

saransh13 and others added 24 commits June 8, 2026 15:14
This should make the ruff formatting very similar to `black`

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
This adds new blocks and corrects some string names so that the
new pink beam heating code will be used everywhere that it should.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
This amplitude multiplication matches what is happening in the other
pick methods.

The invalid tau values were just being produced by lmfit while it was
varying values.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
They were inadvertently being fixed to each other's values

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
This fixes a similar issue as the last commit, but for the original
DCS pink beam code.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
split into pink_beam_heating (sigma) and pink_beam_exponential (tau),
wire exponential as a full peak shape, fix conversion bugs, revert
dcs changes, drop dead code, update tests

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
@codecov

codecov Bot commented Jun 10, 2026

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Codecov Report

❌ Patch coverage is 91.43469% with 40 lines in your changes missing coverage. Please review.
✅ Project coverage is 73.07%. Comparing base (a757a57) to head (8276c41).

Files with missing lines Patch % Lines
hexrd/powder/wppf/WPPF.py 0.00% 26 Missing ⚠️
hexrd/core/fitting/spectrum.py 90.76% 6 Missing ⚠️
hexrd/core/fitting/fitpeak.py 95.12% 2 Missing ⚠️
hexrd/core/fitting/utils.py 60.00% 2 Missing ⚠️
hexrd/powder/wppf/peakfunctions.py 98.80% 2 Missing ⚠️
hexrd/powder/wppf/wppfsupport.py 85.71% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #944      +/-   ##
==========================================
+ Coverage   72.65%   73.07%   +0.41%     
==========================================
  Files         143      143              
  Lines       22083    22538     +455     
==========================================
+ Hits        16045    16469     +424     
- Misses       6038     6069      +31     

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@saransh13 saransh13 left a comment

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LGTM. can merge after windows condo_package issue is resolved.

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2 participants