From 6bc919883825deda0a776d47414fce0d44becffc Mon Sep 17 00:00:00 2001
From: Jack Greisman <Jack.Greisman@gmail.com>
Date: Wed, 24 Aug 2022 12:30:46 -0400
Subject: [PATCH 1/5] Add tests for rs.utils.is_polar() using sgtbx

---
 tests/data/gen_sgtbx_is_polar.py |  21 ++
 tests/data/sgtbx/sgtbx_polar.csv | 531 +++++++++++++++++++++++++++++++
 tests/utils/test_polar.py        |  44 +++
 3 files changed, 596 insertions(+)
 create mode 100644 tests/data/gen_sgtbx_is_polar.py
 create mode 100644 tests/data/sgtbx/sgtbx_polar.csv
 create mode 100644 tests/utils/test_polar.py

diff --git a/tests/data/gen_sgtbx_is_polar.py b/tests/data/gen_sgtbx_is_polar.py
new file mode 100644
index 00000000..e869fcbd
--- /dev/null
+++ b/tests/data/gen_sgtbx_is_polar.py
@@ -0,0 +1,21 @@
+"""
+Generate test data using sgtbx classifications of polar spacegroups
+"""
+
+from cctbx import sgtbx
+import pandas as pd
+
+# Classify all space group settings
+is_polar = []
+xhms = []
+for sg in sgtbx.space_group_symbol_iterator():
+    sgtbx_polar = (
+        sgtbx.space_group(sg).info().number_of_continuous_allowed_origin_shifts() > 0
+    )
+    xhm = sg.universal_hermann_mauguin()
+    is_polar.append(sgtbx_polar)
+    xhms.append(xhm)
+
+# Write out CSV
+df = pd.DataFrame({"xhm": xhms, "is_polar": is_polar})
+df.to_csv("sgtbx/sgtbx_polar.csv", index=None)
diff --git a/tests/data/sgtbx/sgtbx_polar.csv b/tests/data/sgtbx/sgtbx_polar.csv
new file mode 100644
index 00000000..974e6d9a
--- /dev/null
+++ b/tests/data/sgtbx/sgtbx_polar.csv
@@ -0,0 +1,531 @@
+xhm,is_polar
+P 1,True
+P -1,False
+P 1 2 1,True
+P 1 1 2,True
+P 2 1 1,True
+P 1 21 1,True
+P 1 1 21,True
+P 21 1 1,True
+C 1 2 1,True
+A 1 2 1,True
+I 1 2 1,True
+A 1 1 2,True
+B 1 1 2,True
+I 1 1 2,True
+B 2 1 1,True
+C 2 1 1,True
+I 2 1 1,True
+P 1 m 1,True
+P 1 1 m,True
+P m 1 1,True
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+P 1 n 1,True
+P 1 a 1,True
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+P 1 1 b,True
+P b 1 1,True
+P n 1 1,True
+P c 1 1,True
+C 1 m 1,True
+A 1 m 1,True
+I 1 m 1,True
+A 1 1 m,True
+B 1 1 m,True
+I 1 1 m,True
+B m 1 1,True
+C m 1 1,True
+I m 1 1,True
+C 1 c 1,True
+A 1 n 1,True
+I 1 a 1,True
+A 1 a 1,True
+C 1 n 1,True
+I 1 c 1,True
+A 1 1 a,True
+B 1 1 n,True
+I 1 1 b,True
+B 1 1 b,True
+A 1 1 n,True
+I 1 1 a,True
+B b 1 1,True
+C n 1 1,True
+I c 1 1,True
+C c 1 1,True
+B n 1 1,True
+I b 1 1,True
+P 1 2/m 1,False
+P 1 1 2/m,False
+P 2/m 1 1,False
+P 1 21/m 1,False
+P 1 1 21/m,False
+P 21/m 1 1,False
+C 1 2/m 1,False
+A 1 2/m 1,False
+I 1 2/m 1,False
+A 1 1 2/m,False
+B 1 1 2/m,False
+I 1 1 2/m,False
+B 2/m 1 1,False
+C 2/m 1 1,False
+I 2/m 1 1,False
+P 1 2/c 1,False
+P 1 2/n 1,False
+P 1 2/a 1,False
+P 1 1 2/a,False
+P 1 1 2/n,False
+P 1 1 2/b,False
+P 2/b 1 1,False
+P 2/n 1 1,False
+P 2/c 1 1,False
+P 1 21/c 1,False
+P 1 21/n 1,False
+P 1 21/a 1,False
+P 1 1 21/a,False
+P 1 1 21/n,False
+P 1 1 21/b,False
+P 21/b 1 1,False
+P 21/n 1 1,False
+P 21/c 1 1,False
+C 1 2/c 1,False
+A 1 2/n 1,False
+I 1 2/a 1,False
+A 1 2/a 1,False
+C 1 2/n 1,False
+I 1 2/c 1,False
+A 1 1 2/a,False
+B 1 1 2/n,False
+I 1 1 2/b,False
+B 1 1 2/b,False
+A 1 1 2/n,False
+I 1 1 2/a,False
+B 2/b 1 1,False
+C 2/n 1 1,False
+I 2/c 1 1,False
+C 2/c 1 1,False
+B 2/n 1 1,False
+I 2/b 1 1,False
+P 2 2 2,False
+P 2 2 21,False
+P 21 2 2,False
+P 2 21 2,False
+P 21 21 2,False
+P 2 21 21,False
+P 21 2 21,False
+P 21 21 21,False
+C 2 2 21,False
+A 21 2 2,False
+B 2 21 2,False
+C 2 2 2,False
+A 2 2 2,False
+B 2 2 2,False
+F 2 2 2,False
+I 2 2 2,False
+I 21 21 21,False
+P m m 2,True
+P 2 m m,True
+P m 2 m,True
+P m c 21,True
+P c m 21,True
+P 21 m a,True
+P 21 a m,True
+P b 21 m,True
+P m 21 b,True
+P c c 2,True
+P 2 a a,True
+P b 2 b,True
+P m a 2,True
+P b m 2,True
+P 2 m b,True
+P 2 c m,True
+P c 2 m,True
+P m 2 a,True
+P c a 21,True
+P b c 21,True
+P 21 a b,True
+P 21 c a,True
+P c 21 b,True
+P b 21 a,True
+P n c 2,True
+P c n 2,True
+P 2 n a,True
+P 2 a n,True
+P b 2 n,True
+P n 2 b,True
+P m n 21,True
+P n m 21,True
+P 21 m n,True
+P 21 n m,True
+P n 21 m,True
+P m 21 n,True
+P b a 2,True
+P 2 c b,True
+P c 2 a,True
+P n a 21,True
+P b n 21,True
+P 21 n b,True
+P 21 c n,True
+P c 21 n,True
+P n 21 a,True
+P n n 2,True
+P 2 n n,True
+P n 2 n,True
+C m m 2,True
+A 2 m m,True
+B m 2 m,True
+C m c 21,True
+C c m 21,True
+A 21 m a,True
+A 21 a m,True
+B b 21 m,True
+B m 21 b,True
+C c c 2,True
+A 2 a a,True
+B b 2 b,True
+A m m 2,True
+B m m 2,True
+B 2 m m,True
+C 2 m m,True
+C m 2 m,True
+A m 2 m,True
+A b m 2,True
+B m a 2,True
+B 2 c m,True
+C 2 m b,True
+C m 2 a,True
+A c 2 m,True
+A m a 2,True
+B b m 2,True
+B 2 m b,True
+C 2 c m,True
+C c 2 m,True
+A m 2 a,True
+A b a 2,True
+B b a 2,True
+B 2 c b,True
+C 2 c b,True
+C c 2 a,True
+A c 2 a,True
+F m m 2,True
+F 2 m m,True
+F m 2 m,True
+F d d 2,True
+F 2 d d,True
+F d 2 d,True
+I m m 2,True
+I 2 m m,True
+I m 2 m,True
+I b a 2,True
+I 2 c b,True
+I c 2 a,True
+I m a 2,True
+I b m 2,True
+I 2 m b,True
+I 2 c m,True
+I c 2 m,True
+I m 2 a,True
+P m m m,False
+P n n n :1,False
+P n n n :2,False
+P c c m,False
+P m a a,False
+P b m b,False
+P b a n :1,False
+P b a n :2,False
+P n c b :1,False
+P n c b :2,False
+P c n a :1,False
+P c n a :2,False
+P m m a,False
+P m m b,False
+P b m m,False
+P c m m,False
+P m c m,False
+P m a m,False
+P n n a,False
+P n n b,False
+P b n n,False
+P c n n,False
+P n c n,False
+P n a n,False
+P m n a,False
+P n m b,False
+P b m n,False
+P c n m,False
+P n c m,False
+P m a n,False
+P c c a,False
+P c c b,False
+P b a a,False
+P c a a,False
+P b c b,False
+P b a b,False
+P b a m,False
+P m c b,False
+P c m a,False
+P c c n,False
+P n a a,False
+P b n b,False
+P b c m,False
+P c a m,False
+P m c a,False
+P m a b,False
+P b m a,False
+P c m b,False
+P n n m,False
+P m n n,False
+P n m n,False
+P m m n :1,False
+P m m n :2,False
+P n m m :1,False
+P n m m :2,False
+P m n m :1,False
+P m n m :2,False
+P b c n,False
+P c a n,False
+P n c a,False
+P n a b,False
+P b n a,False
+P c n b,False
+P b c a,False
+P c a b,False
+P n m a,False
+P m n b,False
+P b n m,False
+P c m n,False
+P m c n,False
+P n a m,False
+C m c m,False
+C c m m,False
+A m m a,False
+A m a m,False
+B b m m,False
+B m m b,False
+C m c a,False
+C c m b,False
+A b m a,False
+A c a m,False
+B b c m,False
+B m a b,False
+C m m m,False
+A m m m,False
+B m m m,False
+C c c m,False
+A m a a,False
+B b m b,False
+C m m a,False
+C m m b,False
+A b m m,False
+A c m m,False
+B m c m,False
+B m a m,False
+C c c a :1,False
+C c c a :2,False
+C c c b :1,False
+C c c b :2,False
+A b a a :1,False
+A b a a :2,False
+A c a a :1,False
+A c a a :2,False
+B b c b :1,False
+B b c b :2,False
+B b a b :1,False
+B b a b :2,False
+F m m m,False
+F d d d :1,False
+F d d d :2,False
+I m m m,False
+I b a m,False
+I m c b,False
+I c m a,False
+I b c a,False
+I c a b,False
+I m m a,False
+I m m b,False
+I b m m,False
+I c m m,False
+I m c m,False
+I m a m,False
+P 4,True
+P 41,True
+P 42,True
+P 43,True
+I 4,True
+I 41,True
+P -4,False
+I -4,False
+P 4/m,False
+P 42/m,False
+P 4/n :1,False
+P 4/n :2,False
+P 42/n :1,False
+P 42/n :2,False
+I 4/m,False
+I 41/a :1,False
+I 41/a :2,False
+P 4 2 2,False
+P 4 21 2,False
+P 41 2 2,False
+P 41 21 2,False
+P 42 2 2,False
+P 42 21 2,False
+P 43 2 2,False
+P 43 21 2,False
+I 4 2 2,False
+I 41 2 2,False
+P 4 m m,True
+P 4 b m,True
+P 42 c m,True
+P 42 n m,True
+P 4 c c,True
+P 4 n c,True
+P 42 m c,True
+P 42 b c,True
+I 4 m m,True
+I 4 c m,True
+I 41 m d,True
+I 41 c d,True
+P -4 2 m,False
+P -4 2 c,False
+P -4 21 m,False
+P -4 21 c,False
+P -4 m 2,False
+P -4 c 2,False
+P -4 b 2,False
+P -4 n 2,False
+I -4 m 2,False
+I -4 c 2,False
+I -4 2 m,False
+I -4 2 d,False
+P 4/m m m,False
+P 4/m c c,False
+P 4/n b m :1,False
+P 4/n b m :2,False
+P 4/n n c :1,False
+P 4/n n c :2,False
+P 4/m b m,False
+P 4/m n c,False
+P 4/n m m :1,False
+P 4/n m m :2,False
+P 4/n c c :1,False
+P 4/n c c :2,False
+P 42/m m c,False
+P 42/m c m,False
+P 42/n b c :1,False
+P 42/n b c :2,False
+P 42/n n m :1,False
+P 42/n n m :2,False
+P 42/m b c,False
+P 42/m n m,False
+P 42/n m c :1,False
+P 42/n m c :2,False
+P 42/n c m :1,False
+P 42/n c m :2,False
+I 4/m m m,False
+I 4/m c m,False
+I 41/a m d :1,False
+I 41/a m d :2,False
+I 41/a c d :1,False
+I 41/a c d :2,False
+P 3,True
+P 31,True
+P 32,True
+R 3 :H,True
+R 3 :R,True
+P -3,False
+R -3 :H,False
+R -3 :R,False
+P 3 1 2,False
+P 3 2 1,False
+P 31 1 2,False
+P 31 2 1,False
+P 32 1 2,False
+P 32 2 1,False
+R 3 2 :H,False
+R 3 2 :R,False
+P 3 m 1,True
+P 3 1 m,True
+P 3 c 1,True
+P 3 1 c,True
+R 3 m :H,True
+R 3 m :R,True
+R 3 c :H,True
+R 3 c :R,True
+P -3 1 m,False
+P -3 1 c,False
+P -3 m 1,False
+P -3 c 1,False
+R -3 m :H,False
+R -3 m :R,False
+R -3 c :H,False
+R -3 c :R,False
+P 6,True
+P 61,True
+P 65,True
+P 62,True
+P 64,True
+P 63,True
+P -6,False
+P 6/m,False
+P 63/m,False
+P 6 2 2,False
+P 61 2 2,False
+P 65 2 2,False
+P 62 2 2,False
+P 64 2 2,False
+P 63 2 2,False
+P 6 m m,True
+P 6 c c,True
+P 63 c m,True
+P 63 m c,True
+P -6 m 2,False
+P -6 c 2,False
+P -6 2 m,False
+P -6 2 c,False
+P 6/m m m,False
+P 6/m c c,False
+P 63/m c m,False
+P 63/m m c,False
+P 2 3,False
+F 2 3,False
+I 2 3,False
+P 21 3,False
+I 21 3,False
+P m -3,False
+P n -3 :1,False
+P n -3 :2,False
+F m -3,False
+F d -3 :1,False
+F d -3 :2,False
+I m -3,False
+P a -3,False
+I a -3,False
+P 4 3 2,False
+P 42 3 2,False
+F 4 3 2,False
+F 41 3 2,False
+I 4 3 2,False
+P 43 3 2,False
+P 41 3 2,False
+I 41 3 2,False
+P -4 3 m,False
+F -4 3 m,False
+I -4 3 m,False
+P -4 3 n,False
+F -4 3 c,False
+I -4 3 d,False
+P m -3 m,False
+P n -3 n :1,False
+P n -3 n :2,False
+P m -3 n,False
+P n -3 m :1,False
+P n -3 m :2,False
+F m -3 m,False
+F m -3 c,False
+F d -3 m :1,False
+F d -3 m :2,False
+F d -3 c :1,False
+F d -3 c :2,False
+I m -3 m,False
+I a -3 d,False
diff --git a/tests/utils/test_polar.py b/tests/utils/test_polar.py
new file mode 100644
index 00000000..d31d1a10
--- /dev/null
+++ b/tests/utils/test_polar.py
@@ -0,0 +1,44 @@
+from os.path import abspath, dirname, join
+
+import gemmi
+import pandas as pd
+import pytest
+import reciprocalspaceship as rs
+
+
+def sgtbx_polar_classification():
+    """
+    Helper function for generating Hermann-Mauguin (xhm) symbols with
+    corresponding polar classifications
+    """
+    data = ["..", "data", "sgtbx", "sgtbx_polar.csv"]
+    inFN = abspath(join(dirname(__file__), *data))
+    ref = pd.read_csv(inFN)
+    return ref.iterrows()
+
+
+@pytest.fixture(params=sgtbx_polar_classification())
+def polar_by_xhm(request):
+    """
+    sgtbx classifications of whether spacegroup settings are polar.
+
+    Yields
+    ------
+    Tuple(xhm_str, is_polar_bool)
+       xhm symbol and is_polar classification
+    """
+    i, row = request.param
+    return row["xhm"], row["is_polar"]
+
+
+@pytest.mark.parametrize("use_gemmi_obj", [True, False])
+def test_is_polar(polar_by_xhm, use_gemmi_obj):
+    """
+    Test rs.utils.is_polar() with xhm strings and gemmi.SpaceGroup objects
+    """
+    xhm, sgtbx_is_polar = polar_by_xhm
+
+    if use_gemmi_obj:
+        assert sgtbx_is_polar == rs.utils.is_polar(gemmi.SpaceGroup(xhm))
+    else:
+        assert sgtbx_is_polar == rs.utils.is_polar(xhm)

From 2dae74e5c138eda6d441c31a997ffab2c3cd4806 Mon Sep 17 00:00:00 2001
From: Jack Greisman <Jack.Greisman@gmail.com>
Date: Wed, 24 Aug 2022 12:31:12 -0400
Subject: [PATCH 2/5] Implement rs.utils.is_polar() and rename utils.symop to
 utils.symmetry

---
 reciprocalspaceship/utils/__init__.py         |  2 +-
 reciprocalspaceship/utils/asu.py              |  2 +-
 reciprocalspaceship/utils/phases.py           |  2 +-
 .../utils/{symop.py => symmetry.py}           | 21 +++++++++++++++++++
 4 files changed, 24 insertions(+), 3 deletions(-)
 rename reciprocalspaceship/utils/{symop.py => symmetry.py} (74%)

diff --git a/reciprocalspaceship/utils/__init__.py b/reciprocalspaceship/utils/__init__.py
index a57cdac3..aba59e6d 100644
--- a/reciprocalspaceship/utils/__init__.py
+++ b/reciprocalspaceship/utils/__init__.py
@@ -42,5 +42,5 @@
     is_centric,
     to_structurefactor,
 )
-from reciprocalspaceship.utils.symop import apply_to_hkl, phase_shift
+from reciprocalspaceship.utils.symmetry import apply_to_hkl, is_polar, phase_shift
 from reciprocalspaceship.utils.units import angstroms2ev, ev2angstroms
diff --git a/reciprocalspaceship/utils/asu.py b/reciprocalspaceship/utils/asu.py
index e6fda21c..937f8c50 100644
--- a/reciprocalspaceship/utils/asu.py
+++ b/reciprocalspaceship/utils/asu.py
@@ -4,7 +4,7 @@
 from reciprocalspaceship.decorators import cellify, spacegroupify
 from reciprocalspaceship.utils.cell import generate_reciprocal_cell
 from reciprocalspaceship.utils.structurefactors import is_absent, is_centric
-from reciprocalspaceship.utils.symop import apply_to_hkl, phase_shift
+from reciprocalspaceship.utils.symmetry import apply_to_hkl, phase_shift
 
 # fmt: off
 ccp4_hkl_asu = [
diff --git a/reciprocalspaceship/utils/phases.py b/reciprocalspaceship/utils/phases.py
index 3bc266a5..cab1ce9d 100644
--- a/reciprocalspaceship/utils/phases.py
+++ b/reciprocalspaceship/utils/phases.py
@@ -40,7 +40,7 @@ def get_phase_restrictions(H, spacegroup):
          list is returned for Miller indices without phase restrictions
     """
     from reciprocalspaceship.utils.asu import is_absent, is_centric
-    from reciprocalspaceship.utils.symop import apply_to_hkl, phase_shift
+    from reciprocalspaceship.utils.symmetry import apply_to_hkl, phase_shift
 
     friedel_op = gemmi.Op("-x,-y,-z")
     # Grabs all the non-identity symops
diff --git a/reciprocalspaceship/utils/symop.py b/reciprocalspaceship/utils/symmetry.py
similarity index 74%
rename from reciprocalspaceship/utils/symop.py
rename to reciprocalspaceship/utils/symmetry.py
index 4e5c275c..6b8595e4 100644
--- a/reciprocalspaceship/utils/symop.py
+++ b/reciprocalspaceship/utils/symmetry.py
@@ -1,4 +1,5 @@
 import numpy as np
+from reciprocalspaceship.decorators import spacegroupify
 
 
 def apply_to_hkl(H, op):
@@ -56,3 +57,23 @@ def phase_shift(H, op):
         array of phase shifts
     """
     return -2 * np.pi * np.matmul(H, op.tran) / op.DEN
+
+
+@spacegroupify
+def is_polar(spacegroup):
+    """
+    Classify whether spacegroup is polar
+
+    Parameters
+    ----------
+    spacegroup : str, int, gemmi.SpaceGroup
+        Spacegroup to classify as polar
+
+    Returns
+    -------
+    bool
+        Whether the spacegroup is polar
+    """
+    sym_ops = spacegroup.operations().sym_ops
+    a = np.array([op.rot for op in sym_ops])
+    return ~(a < 0).any(axis=2).any(axis=0).all()

From 9a2070ba4b5f2cf78c702e4b6a89b2659317a531 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Wed, 24 Aug 2022 16:37:29 +0000
Subject: [PATCH 3/5] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 reciprocalspaceship/utils/symmetry.py | 1 +
 tests/data/gen_sgtbx_is_polar.py      | 2 +-
 tests/utils/test_polar.py             | 1 +
 3 files changed, 3 insertions(+), 1 deletion(-)

diff --git a/reciprocalspaceship/utils/symmetry.py b/reciprocalspaceship/utils/symmetry.py
index 6b8595e4..58c619dd 100644
--- a/reciprocalspaceship/utils/symmetry.py
+++ b/reciprocalspaceship/utils/symmetry.py
@@ -1,4 +1,5 @@
 import numpy as np
+
 from reciprocalspaceship.decorators import spacegroupify
 
 
diff --git a/tests/data/gen_sgtbx_is_polar.py b/tests/data/gen_sgtbx_is_polar.py
index e869fcbd..c92dd2a1 100644
--- a/tests/data/gen_sgtbx_is_polar.py
+++ b/tests/data/gen_sgtbx_is_polar.py
@@ -2,8 +2,8 @@
 Generate test data using sgtbx classifications of polar spacegroups
 """
 
-from cctbx import sgtbx
 import pandas as pd
+from cctbx import sgtbx
 
 # Classify all space group settings
 is_polar = []
diff --git a/tests/utils/test_polar.py b/tests/utils/test_polar.py
index d31d1a10..058d50d1 100644
--- a/tests/utils/test_polar.py
+++ b/tests/utils/test_polar.py
@@ -3,6 +3,7 @@
 import gemmi
 import pandas as pd
 import pytest
+
 import reciprocalspaceship as rs
 
 

From 0836144a37953985470ac9c18d275ff821165cb0 Mon Sep 17 00:00:00 2001
From: Jack Greisman <Jack.Greisman@gmail.com>
Date: Wed, 24 Aug 2022 17:04:25 -0400
Subject: [PATCH 4/5] Update docstring of pytest fixtures

---
 reciprocalspaceship/utils/symmetry.py |  1 +
 tests/data/gen_sgtbx_is_polar.py      |  2 +-
 tests/utils/test_polar.py             | 18 +++++++++++++-----
 3 files changed, 15 insertions(+), 6 deletions(-)

diff --git a/reciprocalspaceship/utils/symmetry.py b/reciprocalspaceship/utils/symmetry.py
index 6b8595e4..58c619dd 100644
--- a/reciprocalspaceship/utils/symmetry.py
+++ b/reciprocalspaceship/utils/symmetry.py
@@ -1,4 +1,5 @@
 import numpy as np
+
 from reciprocalspaceship.decorators import spacegroupify
 
 
diff --git a/tests/data/gen_sgtbx_is_polar.py b/tests/data/gen_sgtbx_is_polar.py
index e869fcbd..c92dd2a1 100644
--- a/tests/data/gen_sgtbx_is_polar.py
+++ b/tests/data/gen_sgtbx_is_polar.py
@@ -2,8 +2,8 @@
 Generate test data using sgtbx classifications of polar spacegroups
 """
 
-from cctbx import sgtbx
 import pandas as pd
+from cctbx import sgtbx
 
 # Classify all space group settings
 is_polar = []
diff --git a/tests/utils/test_polar.py b/tests/utils/test_polar.py
index d31d1a10..cab18aa5 100644
--- a/tests/utils/test_polar.py
+++ b/tests/utils/test_polar.py
@@ -3,13 +3,19 @@
 import gemmi
 import pandas as pd
 import pytest
+
 import reciprocalspaceship as rs
 
 
 def sgtbx_polar_classification():
     """
-    Helper function for generating Hermann-Mauguin (xhm) symbols with
-    corresponding polar classifications
+    Helper function for iterating over Hermann-Mauguin (xhm) symbols with
+    corresponding polar classifications.
+
+    Yields
+    ------
+    Tuple(int, pd.Series)
+        Row index and pd.Series with values of row in pd.DataFrame
     """
     data = ["..", "data", "sgtbx", "sgtbx_polar.csv"]
     inFN = abspath(join(dirname(__file__), *data))
@@ -20,12 +26,14 @@ def sgtbx_polar_classification():
 @pytest.fixture(params=sgtbx_polar_classification())
 def polar_by_xhm(request):
     """
-    sgtbx classifications of whether spacegroup settings are polar.
+    Fixture function that parametrizes over sgtbx polar classifications
+    of each space group setting. This fixture takes the sgtbx_polar_classification()
+    iterable and packages each as a (xhm, bool) tuple.
 
     Yields
     ------
-    Tuple(xhm_str, is_polar_bool)
-       xhm symbol and is_polar classification
+    Tuple(str, bool)
+       xhm symbol and whether corresponding space group is polar
     """
     i, row = request.param
     return row["xhm"], row["is_polar"]

From 3e838ae2d07901571edc034345fa28566996bd64 Mon Sep 17 00:00:00 2001
From: Jack Greisman <Jack.Greisman@gmail.com>
Date: Thu, 25 Aug 2022 10:36:04 -0400
Subject: [PATCH 5/5] Change axis of `any()` call for clarity (both work)

---
 reciprocalspaceship/utils/symmetry.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/reciprocalspaceship/utils/symmetry.py b/reciprocalspaceship/utils/symmetry.py
index 58c619dd..6e0c2f7c 100644
--- a/reciprocalspaceship/utils/symmetry.py
+++ b/reciprocalspaceship/utils/symmetry.py
@@ -77,4 +77,4 @@ def is_polar(spacegroup):
     """
     sym_ops = spacegroup.operations().sym_ops
     a = np.array([op.rot for op in sym_ops])
-    return ~(a < 0).any(axis=2).any(axis=0).all()
+    return ~(a < 0).any(axis=1).any(axis=0).all()