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chore: deprecate scatterFactoringTableByType method #176

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chore: deprecate scatterFactoringTableByType method #176

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23 changes: 23 additions & 0 deletions news/deprecate-scatterFactoringTableByType.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* Added new api call for `scatteringfactortable` from `diffpy.srreal`

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* Removed the use of `scatterFactoringTableByType` method from `diffpy.srreal`

**Fixed:**

* <news item>

**Security:**

* <news item>
4 changes: 3 additions & 1 deletion src/diffpy/srfit/pdf/basepdfgenerator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,7 @@
from diffpy.srfit.fitbase import ProfileGenerator
from diffpy.srfit.fitbase.parameter import ParameterAdapter
from diffpy.srfit.structure import struToParameterSet
from diffpy.srreal.srreal_ext import SFTNeutron

# FIXME - Parameter creation will have to be smarter once deeper calculator
# configuration is enabled.
Expand Down Expand Up @@ -190,7 +191,8 @@ def setScatteringType(self, stype="X"):

Raises ValueError for unknown scattering type.
"""
self._calc.setScatteringFactorTableByType(stype)
self._calc.scatteringfactortable = SFTNeutron()
self._calc.scatteringfactortable.createByType(stype)
# update the meta dictionary only if there was no exception
self.meta["stype"] = self.getScatteringType()
return
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4 changes: 3 additions & 1 deletion tests/test_pdf.py
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Expand Up @@ -24,6 +24,7 @@

from diffpy.srfit.exceptions import SrFitError
from diffpy.srfit.pdf import PDFContribution, PDFGenerator, PDFParser
from diffpy.srreal.srreal_ext import SFTNeutron

# ----------------------------------------------------------------------------

Expand Down Expand Up @@ -186,7 +187,8 @@ def testGenerator(diffpy_srreal_available, datafile):
calc.rmin = r[0]
calc.rmax = r[-1] + 0.5 * calc.rstep
calc.qmax = qmax
calc.setScatteringFactorTableByType("N")
calc.scatteringfactortable = SFTNeutron()
calc.scatteringfactortable.createByType("N")
calc.eval(stru)
yref = calc.pdf

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