Merge pull request #187 from Sparks29032/bugfix

Reset Rw back to original

Author: sbillinge

news/bugfix.rst

@@ -17,7 +17,6 @@
 **Fixed:**
 
 * Multiple morphs/targets used to break given multiple subdirectories.
-* Fixed the Rw calculation. Previously returned an analogue to chi square.
 
 **Security:**
 

src/diffpy/morph/tools.py

@@ -93,9 +93,9 @@ def getRw(chain):
     # Make sure we put these on the proper grid
     x_morph, y_morph, x_target, y_target = chain.xyallout
     diff = y_target - y_morph
-    rw = numpy.dot(x_morph * diff, diff)
-    rw /= numpy.dot(x_morph * y_morph, y_morph)
-    rw = rw
+    rw = numpy.dot(diff, diff)
+    rw /= numpy.dot(y_target, y_target)
+    rw = rw**0.5
     return rw
 
 

tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt

@@ -10,9 +10,9 @@
 # vshift = None
 
 # Labels: [Target] [Temperature] [Pearson] [Rw]
-f_180K.gr 180.0 0.999810 0.000674
-e_186K.gr 186.0 0.999424 0.002047
-d_192K.gr 192.0 0.998077 0.008405
-c_198K.gr 198.0 0.994409 0.026768
-b_204K.gr 204.0 0.993160 0.031685
-a_210K.gr 210.0 0.992111 0.035072
+f_180K.gr 180.0 0.999810 0.020141
+e_186K.gr 186.0 0.999424 0.034859
+d_192K.gr 192.0 0.998077 0.062392
+c_198K.gr 198.0 0.994409 0.105918
+b_204K.gr 204.0 0.993160 0.117595
+a_210K.gr 210.0 0.992111 0.127100

tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt

@@ -14,53 +14,53 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.000674
+# Rw = 0.020141
 # Pearson = 0.999810
 
 # Target: e_186K.gr
 # Optimized morphing parameters:
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.002047
+# Rw = 0.034859
 # Pearson = 0.999424
 
 # Target: d_192K.gr
 # Optimized morphing parameters:
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.008405
+# Rw = 0.062392
 # Pearson = 0.998077
 
 # Target: c_198K.gr
 # Optimized morphing parameters:
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.026768
+# Rw = 0.105918
 # Pearson = 0.994409
 
 # Target: b_204K.gr
 # Optimized morphing parameters:
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.031685
+# Rw = 0.117595
 # Pearson = 0.993160
 
 # Target: a_210K.gr
 # Optimized morphing parameters:
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.035072
+# Rw = 0.127100
 # Pearson = 0.992111
 
 # Labels: [Target] [Temperature] [Pearson] [Rw]
-f_180K.gr 180.0 0.999810 0.000674
-e_186K.gr 186.0 0.999424 0.002047
-d_192K.gr 192.0 0.998077 0.008405
-c_198K.gr 198.0 0.994409 0.026768
-b_204K.gr 204.0 0.993160 0.031685
-a_210K.gr 210.0 0.992111 0.035072
+f_180K.gr 180.0 0.999810 0.020141
+e_186K.gr 186.0 0.999424 0.034859
+d_192K.gr 192.0 0.998077 0.062392
+c_198K.gr 198.0 0.994409 0.105918
+b_204K.gr 204.0 0.993160 0.117595
+a_210K.gr 210.0 0.992111 0.127100

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.035072
+# Rw = 0.127100
 # Pearson = 0.992111
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.031685
+# Rw = 0.117595
 # Pearson = 0.993160
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.026768
+# Rw = 0.105918
 # Pearson = 0.994409
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.008405
+# Rw = 0.062392
 # Pearson = 0.998077
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.002047
+# Rw = 0.034859
 # Pearson = 0.999424
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.000674
+# Rw = 0.020141
 # Pearson = 0.999810
 
 # Labels: [r] [gr]

tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr

@@ -12,7 +12,7 @@
 # rmin = 0.000000
 # rmax = 100.010000
 # rstep = 0.010000
-# Rw = 0.035072
+# Rw = 0.127100
 # Pearson = 0.992111
 
 # Labels: [r] [gr]