Correct setting numerical zero for b_tensors.

mantidproject · Feb 23, 2017 · 6bd4aae · 6bd4aae
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Showing 11 changed files with 13 additions and 11 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/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/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)