def run_test(v1, v2):
cell = OrientedLattice()
testhelpers.assertRaisesNothing(self, cell.setUFromVectors, v1, v2)
rot = cell.getUB();
expected = np.array([(0,1.,0.), (0.,0.,1.), (1.,0.,0.)])
np.testing.assert_array_almost_equal(expected, rot, 8)
from mantid.simpleapi import * from mantid.geometry import OrientedLattice from itertools import permutations import numpy as np ol = OrientedLattice(5, 7, 12, 90, 90, 120) ub = ol.getUB() print(ub) peaks = CreatePeaksWorkspace(NumberOfPeaks=0) peaks.addPeak(peaks.createPeakQSample(2 * np.pi * np.dot(ub, [1, 1, 1]))) peaks.addPeak(peaks.createPeakQSample(2 * np.pi * np.dot(ub, [1, 1, 0]))) peaks.addPeak(peaks.createPeakQSample(2 * np.pi * np.dot(ub, [1, 2, 0]))) peaks2 = CreatePeaksWorkspace(NumberOfPeaks=0) peaks2.addPeak(peaks2.createPeakQSample(2 * np.pi * np.dot(ub, [1, 1, 1]))) peaks2.addPeak(peaks2.createPeakQSample(2 * np.pi * np.dot(ub, [1, 1, 0]))) peaks2.addPeak(peaks2.createPeakQSample(2 * np.pi * np.dot(ub, [1, 2, 0]))) CompareWorkspaces(peaks, peaks2, Tolerance=1e-4) ws = CreateSampleWorkspace() peaks = CreatePeaksWorkspace(InstrumentWorkspace='ws') peaks2 = CreatePeaksWorkspace(InstrumentWorkspace='ws') peaks.getPeak(0).setRunNumber(123) CompareWorkspaces(peaks, peaks2, Tolerance=1e-4)
def run_test(v1, v2):
cell = OrientedLattice()
testhelpers.assertRaisesNothing(self, cell.setUFromVectors, v1, v2)
rot = cell.getUB()
expected = np.array([(0, 1., 0.), (0., 0., 1.), (1., 0., 0.)])
np.testing.assert_array_almost_equal(expected, rot, 8)
def _qangle_validate_inputs(
hkl: np.array, Ei: float or np.array, DeltaE: float or np.array,
sign: float or np.array, lattice: OrientedLattice,
detector_constraints: bool, horizontal_extent: np.array,
vertical_extent: np.array, horizontal_extent_low: np.array,
vertical_extent_low: np.array, goniometer_constraints: bool,
goniometer_range):
"""
Validate inputs for qangle function, according to the rules for
that function
"""
try:
len_hkl = len(hkl)
if len(hkl[0]) != 3:
raise ValueError()
except (TypeError, ValueError):
raise ValueError('hkl is not an array of triplets')
try:
# check if float
Ei = float(Ei)
Ei = np.full(len_hkl, Ei)
except ValueError:
raise ValueError('Ei is not a float or numpy array')
except TypeError:
if len(Ei) != len_hkl:
raise ValueError('Ei has different length than hkl')
try:
# check if float
DeltaE = float(DeltaE)
DeltaE = np.full(len_hkl, DeltaE)
except ValueError:
raise ValueError('DeltaE is not a float or numpy array')
except TypeError:
if len(DeltaE) != len_hkl:
raise ValueError('DeltaE has different length than hkl')
try:
# check if int
sign = int(sign)
sign = np.full(len_hkl, sign)
except ValueError:
raise ValueError('sign is not an int or numpy array')
except TypeError:
if len(sign) != len_hkl:
raise ValueError('sign has different length than hkl')
try:
UB = lattice.getUB() * 2. * np.pi
except:
raise ValueError("Can't get the UB matrix from the lattice object")
# inputs for geometry and goniometer constraints
if detector_constraints:
if horizontal_extent[0] < -180 or horizontal_extent[
1] < horizontal_extent[0] or horizontal_extent[1] > 180:
raise ValueError(
f"Horizontal constraints must obey -180 <= horizontal_extent[0]"
f" ({horizontal_extent[0]}) <= horizontal_extent[1] ({horizontal_extent[1]})<=180"
)
if vertical_extent[0] < -180 or vertical_extent[1] < vertical_extent[
0] or vertical_extent[1] > 180:
raise ValueError(
f"Vertical constraints must obey -180 <= vertical_extent[0] ({vertical_extent[0]}) "
f"<= vertical_extent[1] ({vertical_extent[1]}) <=180")
if horizontal_extent_low[0] < -180 or horizontal_extent_low[
1] < horizontal_extent_low[0] or horizontal_extent_low[1] > 180:
raise ValueError(
f"Horizontal constraints must obey -180 <= horizontal_extent_low[0]"
f" ({horizontal_extent_low[0]}) <= horizontal_extent_low[1] ({horizontal_extent_low[1]}) <=180"
)
if vertical_extent_low[0] < -180 or vertical_extent_low[
1] < vertical_extent_low[0] or vertical_extent_low[1] > 180:
raise ValueError(
f"Vertical constraints must obey -180 <= vertical_extent_low[0] ({vertical_extent_low[0]}) "
f"<= vertical_extent_low[1] ({vertical_extent_low[1]}) <=180")
if goniometer_constraints:
if goniometer_range[1]<goniometer_range[0] or \
goniometer_range[0]<-180. or goniometer_range[1]>180.:
raise ValueError("goniometer_range must be an increasing array, "
"with both limits between -180 and 180 degrees")
return (Ei, DeltaE, sign, UB)
