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Merged
merged 2 commits into from
Apr 23, 2025
Merged

Reset Rw back to original #187

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Reset Rw back
Sparks29032 Apr 23, 2025
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Sparks29032 Apr 23, 2025
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1 change: 0 additions & 1 deletion news/bugfix.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -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:**

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6 changes: 3 additions & 3 deletions src/diffpy/morph/tools.py
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Expand Up @@ -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


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12 changes: 6 additions & 6 deletions tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt
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Expand Up @@ -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
24 changes: 12 additions & 12 deletions tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt
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Expand Up @@ -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
2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr
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Expand Up @@ -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]
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2 changes: 1 addition & 1 deletion tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr
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Expand Up @@ -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]
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