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Move epsilon parameter in MorphRGrid #242

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Merged
merged 2 commits into from
Jul 13, 2025
Merged

Move epsilon parameter in MorphRGrid #242

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266b6c6
Move epsilon
Sparks29032 Jul 13, 2025
cfaa83b
news
Sparks29032 Jul 13, 2025
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23 changes: 23 additions & 0 deletions news/epsilon.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* <news item>

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* MorphRGrid can now handle grids denser than 1e-08. Previously, it was possible that multiple points on the intersection range could be excluded.

**Security:**

* <news item>
5 changes: 2 additions & 3 deletions src/diffpy/morph/morphs/morphrgrid.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,9 +19,6 @@

from diffpy.morph.morphs.morph import LABEL_GR, LABEL_RA, Morph

# roundoff tolerance for selecting bounds on arrays.
epsilon = 1e-8


class MorphRGrid(Morph):
"""Resample to specified r-grid.
Expand Down Expand Up @@ -71,6 +68,8 @@ def morph(self, x_morph, y_morph, x_target, y_target):
self.rmax = rmaxinc
if self.rstep is None or self.rstep < rstepinc:
self.rstep = rstepinc
# roundoff tolerance for selecting bounds on arrays.
epsilon = self.rstep / 2
# Make sure that rmax is exclusive
self.x_morph_out = numpy.arange(
self.rmin, self.rmax - epsilon, self.rstep
Expand Down
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