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fix: lower default minimum unit cell length in quick_index to 2.5 Å #90

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fix: lower default minimum unit cell length in quick_index to 2.5 Å #90

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a072870
fix: lower default minimum unit cell length in quick_index to 2.5 Å
vincefn Jul 28, 2026
c6ec555
news: add item for PR #90 (lower quick_index length_min to 2.5 Å)
vincefn Jul 28, 2026
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26 changes: 26 additions & 0 deletions news/90.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,26 @@
**Added:**

* ``quick_index()`` now accepts a ``length_min`` parameter (default: 2.5 Å)
to control the minimum unit cell length explored during indexing.

**Changed:**

* ``quick_index()`` default minimum unit cell length lowered from 3 Å to 2.5 Å,
allowing correct indexing of compact structures such as α-Fe, B, or ZRNCl
(`issue #47 <https://github.com/diffpy/pyobjcryst/issues/47>`_).

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
5 changes: 3 additions & 2 deletions src/pyobjcryst/indexing.py
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Expand Up @@ -54,6 +54,7 @@ def quick_index(
try_centered_lattice=True,
continue_on_sol=False,
max_nb_spurious=0,
length_min=2.5,
verbose=True,
):
if len(pl) > nb_refl:
Expand All @@ -70,7 +71,7 @@ def quick_index(
)
print("Starting indexing using %2u peaks" % nb)
ex = CellExplorer(pl, CrystalSystem.CUBIC, 0)
ex.SetLengthMinMax(3, 25)
ex.SetLengthMinMax(length_min, 25)
ex.SetAngleMinMax(deg2rad(90), deg2rad(140))
ex.SetD2Error(0)
stop_score = 50
Expand Down Expand Up @@ -139,7 +140,7 @@ def quick_index(
lengthmax = 3 * maxv ** (1 / 3.0)
if lengthmax < 25:
lengthmax = 25
ex.SetLengthMinMax(3, lengthmax)
ex.SetLengthMinMax(length_min, lengthmax)
ex.SetCrystalSystem(csys)
ex.SetCrystalCentering(cent)
if verbose:
Expand Down
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