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Abins: Correct setting numerical zero for b_tensors. #18984

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merged 9 commits into from
Feb 27, 2017
Merged

Abins: Correct setting numerical zero for b_tensors. #18984

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6bd4aae
Correct setting numerical zero for b_tensors.
dymkowsk Feb 22, 2017
d3507cb
Increase threshold.
dymkowsk Feb 24, 2017
03ba9d4
Merge remote-tracking branch 'upstream/master' into Abins01_patch
dymkowsk Feb 24, 2017
3a39f25
Update release notes.
dymkowsk Feb 24, 2017
ed16a2d
Add info about bug fix to release notes.
dymkowsk Feb 24, 2017
e5c024a
Change criterion for validation: compare .nxs reference file with cal…
dymkowsk Feb 24, 2017
e0fa46f
Merge remote-tracking branch 'origin/Abins01_patch' into Abins01_patch
dymkowsk Feb 24, 2017
7fc1500
Synchronise remote and local Abins01_patch branches.
dymkowsk Feb 24, 2017
ca99daf
Merge branch 'master' into Abins01_patch
martyngigg Feb 27, 2017
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2 changes: 1 addition & 1 deletion Testing/Data/SystemTest/BenzeneLargerOrderAbins.nxs.md5
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1 change: 1 addition & 0 deletions Testing/Data/SystemTest/BenzeneScale.nxs.md5
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2 changes: 1 addition & 1 deletion Testing/Data/SystemTest/BenzeneScratchAbins.nxs.md5
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2 changes: 1 addition & 1 deletion Testing/Data/SystemTest/BenzeneSmallerOrderAbins.nxs.md5
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2 changes: 1 addition & 1 deletion Testing/Data/SystemTest/BenzeneTAbins.nxs.md5
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2 changes: 1 addition & 1 deletion Testing/Data/SystemTest/Crystalb3lypScratchAbins.nxs.md5
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2 changes: 1 addition & 1 deletion Testing/Data/UnitTest/Si2-sc_CalculatePowder_powder.txt.md5
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2 changes: 1 addition & 1 deletion Testing/Data/UnitTest/Si2-sc_CalculateSPowder_S.txt.md5
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2 changes: 1 addition & 1 deletion Testing/Data/UnitTest/benzene_CalculatePowder_powder.txt.md5
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2 changes: 1 addition & 1 deletion Testing/Data/UnitTest/squaricn_sum_CalculateSPowder_S.txt.md5
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20 changes: 4 additions & 16 deletions Testing/SystemTests/tests/analysis/AbinsTest.py
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Expand Up @@ -286,7 +286,7 @@ class AbinsCASTEPTestScale(stresstesting.MantidStressTest, HelperTestingClass):
In this benchmark it is tested if scaling is correct.
"""
_wrk_1 = None
_wrk_2 = None
_ref_result = None

def skipTests(self):
return skip_tests()
Expand All @@ -296,7 +296,8 @@ def runTest(self):

scaling_factor = 2.0

name = "BenzeneNoScale"
name = "BenzeneScale"
self.ref_result = name + ".nxs"
self.set_dft_program("CASTEP")
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
Expand All @@ -308,21 +309,8 @@ def runTest(self):
Operation='Multiply',
Factor=scaling_factor)

self._output_name = ""
name = "BenzeneScale"
self.set_dft_program("CASTEP")
self.set_name(name)
self.set_order(AbinsConstants.QUANTUM_ORDER_TWO)
self.set_scale(scaling_factor)
self.case_from_scratch()

self._wrk_2 = self._output_name

def validateMethod(self):
return "validateWorkspaceToWorkspace"

def validate(self):
return self._wrk_1, self._wrk_2
return self._output_name, self.ref_result

# ----------------------------------------------------------------------------------------------------------------
# Tests for 2D S
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1 change: 1 addition & 0 deletions docs/source/release/v3.10.0/indirect_inelastic.rst
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Expand Up @@ -33,5 +33,6 @@ Bugfixes
--------

- The *Diffraction* Interface no longer crashes when in OSIRIS diffonly mode
- *Abins*: fix setting very small off-diagonal elements of b tensors

`Full list of changes on GitHub <http://github.com/mantidproject/mantid/pulls?q=is%3Apr+milestone%3A%22Release+3.10%22+is%3Amerged+label%3A%22Component%3A+Indirect+Inelastic%22>`_
1 change: 1 addition & 0 deletions scripts/AbinsModules/AbinsConstants.py
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Expand Up @@ -132,6 +132,7 @@
# values of S below that are considered to be zero
S_THRESHOLD = 10e-8
THRESHOLD = 10e-15
NUM_ZERO = 10e-15

MAX_ORDER = 4 # max quantum order event

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5 changes: 3 additions & 2 deletions scripts/AbinsModules/CalculatePowder.py
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Expand Up @@ -89,8 +89,9 @@ def _calculate_powder(self):
# b_tensors[num_atoms, num_freq, dim, dim]
b_tensors = np.einsum('ijkl,ij->ijkl', np.einsum('lki, lkj->lkij', disp, disp).real, factor)

indices = b_tensors < AbinsModules.AbinsConstants.THRESHOLD
b_tensors[indices] = AbinsModules.AbinsConstants.THRESHOLD
temp = np.fabs(b_tensors)
indices = temp < AbinsModules.AbinsConstants.NUM_ZERO
b_tensors[indices] = AbinsModules.AbinsConstants.NUM_ZERO

# a_tensors[num_atoms, dim, dim]
a_tensors = np.sum(a=b_tensors, axis=1)
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