Merge pull request #65 from prjemian/52-initial-UB-should-be-2-pi-a-I

set initial UB matrix

Author: prjemian

hklpy2/blocks/sample.py

@@ -8,6 +8,9 @@
 """
 
 import logging
+import math
+
+import numpy as np
 
 from ..misc import SampleError
 from ..misc import unique_name
@@ -60,7 +63,7 @@ def __init__(
         self.core = core
         self.lattice = lattice
         self.U = IDENTITY_MATRIX_3X3
-        self.UB = IDENTITY_MATRIX_3X3  # TODO: * 2 * math.pi
+        self.UB = (2 * math.pi * self.lattice.a * np.array(self.U)).tolist()
         # TODO: reciprocal_lattice
         self.reflections = ReflectionsDict()
 

hklpy2/blocks/tests/test_configure.py

@@ -1,3 +1,4 @@
+import math
 import pathlib
 from contextlib import nullcontext as does_not_raise
 
@@ -18,6 +19,7 @@
 add_oriented_vibranium_to_e4cv(e4cv)
 
 sim2c = creator(name="sim2c", solver="th_tth", geometry="TH TTH Q")
+twopi = 2 * math.pi
 
 
 @pytest.mark.parametrize(
@@ -46,7 +48,7 @@
         ["samples.sample.reflections_order", []],
         ["samples.sample.reflections", {}],
         ["samples.sample.U", [[1, 0, 0], [0, 1, 0], [0, 0, 1]]],
-        ["samples.sample.UB", [[1, 0, 0], [0, 1, 0], [0, 0, 1]]],
+        ["samples.sample.UB", [[twopi, 0, 0], [0, twopi, 0], [0, 0, twopi]]],
         ["samples.vibranium.name", "vibranium"],
         ["samples.vibranium.reflections_order", "r040 r004".split()],
         ["samples.vibranium.reflections_order", "r040 r004".split()],

hklpy2/tests/test_user.py

@@ -1,4 +1,5 @@
 import logging
+import math
 from collections import namedtuple
 from contextlib import nullcontext as does_not_raise
 
@@ -30,6 +31,8 @@
 from .common import TESTS_DIR
 from .common import assert_context_result
 
+twopi = 2 * math.pi
+
 
 @pytest.fixture(scope="function")
 def fourc():
@@ -222,7 +225,7 @@ def test_pa(fourc, capsys):
         "Sample(name='sample', lattice=Lattice(a=1, system='cubic'))",
         "Orienting reflections: []",
         "U=[[1, 0, 0], [0, 1, 0], [0, 0, 1]]",
-        "UB=[[1, 0, 0], [0, 1, 0], [0, 0, 1]]",
+        f"UB=[[{twopi}, 0.0, 0.0], [0.0, {twopi}, 0.0], [0.0, 0.0, {twopi}]]",
         "constraint: -180.0 <= omega <= 180.0",
         "constraint: -180.0 <= chi <= 180.0",
         "constraint: -180.0 <= phi <= 180.0",