From b2e04cbceb224add050d8d952c38590c757975ed Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Wed, 23 Apr 2025 17:32:58 -0400 Subject: [PATCH 1/2] Reset Rw back --- src/diffpy/morph/tools.py | 6 ++--- .../succinct/Morph_Reference_Table.txt | 12 +++++----- .../verbose/Morph_Reference_Table.txt | 24 +++++++++---------- .../testsaving/verbose/Morphs/mwt_a.cgr | 2 +- .../testsaving/verbose/Morphs/mwt_b.cgr | 2 +- .../testsaving/verbose/Morphs/mwt_c.cgr | 2 +- .../testsaving/verbose/Morphs/mwt_d.cgr | 2 +- .../testsaving/verbose/Morphs/mwt_e.cgr | 2 +- .../testsaving/verbose/Morphs/mwt_f.cgr | 2 +- .../verbose/single_verbose_morph.cgr | 2 +- 10 files changed, 28 insertions(+), 28 deletions(-) diff --git a/src/diffpy/morph/tools.py b/src/diffpy/morph/tools.py index 653f46ae..f9b024dd 100644 --- a/src/diffpy/morph/tools.py +++ b/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 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt b/tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt index a203814c..9759b83d 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morph_Reference_Table.txt +++ b/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 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt b/tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt index c5b84ae4..c849e35f 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt +++ b/tests/testdata/testsequence/testsaving/verbose/Morph_Reference_Table.txt @@ -14,7 +14,7 @@ # rmin = 0.000000 # rmax = 100.010000 # rstep = 0.010000 -# Rw = 0.000674 +# Rw = 0.020141 # Pearson = 0.999810 # Target: e_186K.gr @@ -22,7 +22,7 @@ # rmin = 0.000000 # rmax = 100.010000 # rstep = 0.010000 -# Rw = 0.002047 +# Rw = 0.034859 # Pearson = 0.999424 # Target: d_192K.gr @@ -30,7 +30,7 @@ # rmin = 0.000000 # rmax = 100.010000 # rstep = 0.010000 -# Rw = 0.008405 +# Rw = 0.062392 # Pearson = 0.998077 # Target: c_198K.gr @@ -38,7 +38,7 @@ # rmin = 0.000000 # rmax = 100.010000 # rstep = 0.010000 -# Rw = 0.026768 +# Rw = 0.105918 # Pearson = 0.994409 # Target: b_204K.gr @@ -46,7 +46,7 @@ # rmin = 0.000000 # rmax = 100.010000 # rstep = 0.010000 -# Rw = 0.031685 +# Rw = 0.117595 # Pearson = 0.993160 # Target: a_210K.gr @@ -54,13 +54,13 @@ # 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 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr index cf9485d9..d4ab20ff 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr index bd3ba7f9..fd039d17 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr index 5a557c7d..0321f80e 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr index f316fbbc..fa694073 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr index be761fd7..5ea8d806 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr index 20f5e366..1cf81646 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr +++ b/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] diff --git a/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr b/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr index cf9485d9..d4ab20ff 100644 --- a/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr +++ b/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] From f0417dbc65e893615bad895edbda3f0ef797d0bc Mon Sep 17 00:00:00 2001 From: Sparks29032 Date: Wed, 23 Apr 2025 17:34:47 -0400 Subject: [PATCH 2/2] Update news --- news/bugfix.rst | 1 - 1 file changed, 1 deletion(-) diff --git a/news/bugfix.rst b/news/bugfix.rst index 5f58d084..ec2da171 100644 --- a/news/bugfix.rst +++ b/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:**