Cherry-pick pull request #18984

Correct setting numerical zero for b_tensors. (cherry picked from commit 6bd4aae) Increase threshold. (cherry picked from commit d3507cb) Change criterion for validation: compare .nxs reference file with calculated workspace. (cherry picked from commit e5c024a) Add patch release note
mantidproject · Feb 27, 2017 · ded8d80 · ded8d80
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Showing 14 changed files with 21 additions and 27 deletions.
diff --git a/Testing/Data/SystemTest/BenzeneLargerOrderAbins.nxs.md5 b/Testing/Data/SystemTest/BenzeneLargerOrderAbins.nxs.md5
@@ -1 +1 @@
-c00f071587df0eb690c0626c7d50c6b7
+36df84d9a0bcecc9d43350a474027f20
diff --git a/Testing/Data/SystemTest/BenzeneScale.nxs.md5 b/Testing/Data/SystemTest/BenzeneScale.nxs.md5
@@ -0,0 +1 @@
+923d886b3cbad14bffa14c75782a5c50
diff --git a/Testing/Data/SystemTest/BenzeneScratchAbins.nxs.md5 b/Testing/Data/SystemTest/BenzeneScratchAbins.nxs.md5
@@ -1 +1 @@
-4b6c42f07033ded1f17f2d42008d3c64
+91f709686e985858b7e6334e6356fefb
diff --git a/Testing/Data/SystemTest/BenzeneSmallerOrderAbins.nxs.md5 b/Testing/Data/SystemTest/BenzeneSmallerOrderAbins.nxs.md5
@@ -1 +1 @@
-4139453fd1081e415a364973e3779cca
+1c5de7f7bd927680b4869112ae62dc03
diff --git a/Testing/Data/SystemTest/BenzeneTAbins.nxs.md5 b/Testing/Data/SystemTest/BenzeneTAbins.nxs.md5
@@ -1 +1 @@
-5970791a49af584310af004fb26d055c
+036359f44df9beb793e5d7e267e96f15
diff --git a/Testing/Data/SystemTest/Crystalb3lypScratchAbins.nxs.md5 b/Testing/Data/SystemTest/Crystalb3lypScratchAbins.nxs.md5
@@ -1 +1 @@
-30f46fc38d280d27f944d8a078699ec2
+b9299d7d95aee7a583bfa5939a2247d7
diff --git a/Testing/Data/UnitTest/Si2-sc_CalculatePowder_powder.txt.md5 b/Testing/Data/UnitTest/Si2-sc_CalculatePowder_powder.txt.md5
@@ -1 +1 @@
-c907ea22a74082b61c6f81192503ea15
+3ecf242b5538fa3df2f6b443548120db
diff --git a/Testing/Data/UnitTest/Si2-sc_CalculateSPowder_S.txt.md5 b/Testing/Data/UnitTest/Si2-sc_CalculateSPowder_S.txt.md5
@@ -1 +1 @@
-d7b15926be182560527f3266e625b379
+c89208aab5f05dec2b1dc301acedc098
diff --git a/Testing/Data/UnitTest/benzene_CalculatePowder_powder.txt.md5 b/Testing/Data/UnitTest/benzene_CalculatePowder_powder.txt.md5
@@ -1 +1 @@
-891f2c88d600bbdd69a2b7d5a1b5c872
+769f015c42985496ee5218621b206602
diff --git a/Testing/Data/UnitTest/squaricn_sum_CalculateSPowder_S.txt.md5 b/Testing/Data/UnitTest/squaricn_sum_CalculateSPowder_S.txt.md5
@@ -1 +1 @@
-c853db9391459be5161a4e57f318b900
+94f9d94cc7344dd85a375de868086780
diff --git a/Testing/SystemTests/tests/analysis/AbinsTest.py b/Testing/SystemTests/tests/analysis/AbinsTest.py
@@ -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()
@@ -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)
@@ -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

diff --git a/docs/source/release/v3.9.1/index.rst b/docs/source/release/v3.9.1/index.rst
@@ -41,6 +41,7 @@ Changes in this version
 * `18959 <https://www.github.com/mantidproject/mantid/pull/18959>`_ Blank instrument view with U correction
 * `18972 <https://www.github.com/mantidproject/mantid/pull/18972>`_ Fix reading dead time data in Muon interface
 * `18979 <https://www.github.com/mantidproject/mantid/pull/18979>`_ Fix delete confirmations in workspace dock
+* `18984 <https://www.github.com/mantidproject/mantid/pull/18984>`_ Abins: Correct setting numerical zero for b_tensors
 * `18995 <https://www.github.com/mantidproject/mantid/pull/18995>`_ Add bank43 to TOPAZ IDF this run cycle
 
 
@@ -85,6 +86,8 @@ Summary of impact
 +-------+-----------------------------------------------------------------------------------+---------------------------------------------+--------------+
 | 18979 | Brings back delete confirmation dialog on removing workspace                      | Propagate setting to relevant objects       | **medium**   |
 +-------+-----------------------------------------------------------------------------------+---------------------------------------------+--------------+
+| 18984 | Sets a minimum threshold for values of B tensor in Abins                          | Check values on load                        | **low**      |
++-------+-----------------------------------------------------------------------------------+---------------------------------------------+--------------+
 | 18995 | Mantid now recognises bank 43 of TOPAZ                                            | Update IDF                                  | **low**      |
 +-------+-----------------------------------------------------------------------------------+---------------------------------------------+--------------+
 

diff --git a/scripts/AbinsModules/AbinsConstants.py b/scripts/AbinsModules/AbinsConstants.py
@@ -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
 

diff --git a/scripts/AbinsModules/CalculatePowder.py b/scripts/AbinsModules/CalculatePowder.py
@@ -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)