Merge pull request #170 from amcadmus/master

fix bug in descriptor normalization
deepmodeling · Feb 1, 2020 · 07c42c1 · 07c42c1
2 parents 88da716 + b29d6d3
commit 07c42c1
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Showing 2 changed files with 9 additions and 2 deletions.
diff --git a/source/train/DescrptSeA.py b/source/train/DescrptSeA.py
@@ -289,7 +289,10 @@ def _compute_dstats_sys_smth (self,
 
 
     def _compute_std (self,sumv2, sumv, sumn) :
-        return np.sqrt(sumv2/sumn - np.multiply(sumv/sumn, sumv/sumn))
+        val = np.sqrt(sumv2/sumn - np.multiply(sumv/sumn, sumv/sumn))
+        if np.abs(val) < 1e-2:
+            val = 1e-2
+        return val
 
 
     def _filter(self, 

diff --git a/source/train/DescrptSeR.py b/source/train/DescrptSeR.py
@@ -246,7 +246,11 @@ def _compute_dstats_sys_se_r (self,
 
 
     def _compute_std (self,sumv2, sumv, sumn) :
-        return np.sqrt(sumv2/sumn - np.multiply(sumv/sumn, sumv/sumn))
+        val = np.sqrt(sumv2/sumn - np.multiply(sumv/sumn, sumv/sumn))
+        if np.abs(val) < 1e-2:
+            val = 1e-2
+        return val
+
 
     def _filter_r(self, 
                   inputs,