diff --git a/README.rst b/README.rst index abab13eb..3a77b607 100644 --- a/README.rst +++ b/README.rst @@ -35,7 +35,7 @@ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue :target: https://github.com/diffpy/diffpy.morph/issues -Python package for manipulating and comparing diffraction data +Python package for manipulating and comparing diffraction data. ``diffpy.morph`` is a Python software package designed to increase the insight researchers can obtain from measured data including diffraction data diff --git a/docs/source/index.rst b/docs/source/index.rst index eb981226..59936edd 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -2,7 +2,7 @@ diffpy.morph documentation ########################## -``diffpy.morph`` - Tools for manipulating and comparing PDF profiles +``diffpy.morph`` - Tools for manipulating and comparing 1D signals. | Software version |release| | Last updated |today|. diff --git a/news/save_pdf.rst b/news/save_pdf.rst new file mode 100644 index 00000000..b01e6998 --- /dev/null +++ b/news/save_pdf.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Default labels for saving are now [x] and [fx] instead of [r] and [gr]. + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* diff --git a/src/diffpy/morph/__init__.py b/src/diffpy/morph/__init__.py index 48455828..c2baddb1 100644 --- a/src/diffpy/morph/__init__.py +++ b/src/diffpy/morph/__init__.py @@ -12,7 +12,7 @@ # See LICENSE.rst for license information. # ############################################################################## -"""Python package for manipulating and comparing PDF profiles.""" +"""Python package for manipulating and comparing 1D signals.""" # key used when saving multiple morphs __save_morph_as__ = "save_morph_as" diff --git a/src/diffpy/morph/morph_io.py b/src/diffpy/morph/morph_io.py index b0d80b68..cf194f54 100644 --- a/src/diffpy/morph/morph_io.py +++ b/src/diffpy/morph/morph_io.py @@ -223,7 +223,7 @@ def single_morph_output( path_name = "NO FILE PATH PROVIDED" else: path_name = str(Path(morph_file).resolve()) - header = "# PDF created by diffpy.morph\n" + header = "# Function created by diffpy.morph\n" header += f"# from {path_name}" header_verbose = f"{morphs_in}\n{morphs_out}" @@ -236,7 +236,7 @@ def single_morph_output( print(header_verbose, file=outfile) # Print table with label - print("\n# Labels: [r] [gr]", file=outfile) + print("\n# Labels: [x] [fx]", file=outfile) numpy.savetxt(outfile, numpy.transpose(xy_out)) if stdout_flag: @@ -246,7 +246,7 @@ def single_morph_output( else: # Just print table with label if save is to stdout - print("# Labels: [r] [gr]") + print("# Labels: [x] [fx]") numpy.savetxt(sys.stdout, numpy.transpose(xy_out)) diff --git a/tests/testdata/funcy_target.cgr b/tests/testdata/funcy_target.cgr index fa36dc6b..108fde4d 100644 --- a/tests/testdata/funcy_target.cgr +++ b/tests/testdata/funcy_target.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from NO FILE PATH PROVIDED # Input morphing parameters: @@ -32,7 +32,7 @@ def quadratic(x, y, a0, a1, a2): # Rw = 0.000000 # Pearson = 1.000000 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 1.000000000000000000e+00 1.000000000000000056e-01 1.229999999999999982e+00 2.000000000000000111e-01 1.520000000000000018e+00 diff --git a/tests/testdata/squeeze_morph.cgr b/tests/testdata/squeeze_morph.cgr index cc7799b9..ee388096 100644 --- a/tests/testdata/squeeze_morph.cgr +++ b/tests/testdata/squeeze_morph.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000056e-01 2.016607210740701817e-01 2.000000000000000111e-01 4.012816425967311584e-01 diff --git a/tests/testdata/squeeze_target.cgr b/tests/testdata/squeeze_target.cgr index 1474409a..e5ab4504 100644 --- a/tests/testdata/squeeze_target.cgr +++ b/tests/testdata/squeeze_target.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -24,7 +24,7 @@ # Rw = 0.000000 # Pearson = 1.000000 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 -8.357788796904224253e-08 1.000000000000000056e-01 9.983335989539958433e-02 2.000000000000000111e-01 1.986692882755068390e-01 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_a.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_b.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_b.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_b.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_b.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_c.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_c.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_c.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_c.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_d.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_d.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_d.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_d.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_e.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_e.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_e.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_e.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_f.cgr b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_f.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_f.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/Morphs/mwt_f.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/succinct/single_succinct_morph.cgr b/tests/testdata/testsequence/testsaving/succinct/single_succinct_morph.cgr index c1b2cb4c..041f42fa 100644 --- a/tests/testdata/testsequence/testsaving/succinct/single_succinct_morph.cgr +++ b/tests/testdata/testsequence/testsaving/succinct/single_succinct_morph.cgr @@ -1,7 +1,7 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr index 95cba1f9..eed0c27f 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_a.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.127100 # Pearson = 0.992111 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr index ef8cf023..a41aa616 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_b.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.117595 # Pearson = 0.993160 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr index 27ebcd00..c53e08c6 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_c.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.105918 # Pearson = 0.994409 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr index 8a30b321..d77b671d 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_d.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.062392 # Pearson = 0.998077 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr index 1ad1a45f..b4d00115 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_e.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.034859 # Pearson = 0.999424 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr index 32ce202b..8e8aa722 100644 --- a/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/Morphs/mwt_f.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.020141 # Pearson = 0.999810 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04 diff --git a/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr b/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr index 95cba1f9..eed0c27f 100644 --- a/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr +++ b/tests/testdata/testsequence/testsaving/verbose/single_verbose_morph.cgr @@ -1,4 +1,4 @@ -# PDF created by diffpy.morph +# Function created by diffpy.morph # from PATH # Input morphing parameters: @@ -15,7 +15,7 @@ # Rw = 0.127100 # Pearson = 0.992111 -# Labels: [r] [gr] +# Labels: [x] [fx] 0.000000000000000000e+00 0.000000000000000000e+00 1.000000000000000021e-02 4.042510000000000027e-04 2.000000000000000042e-02 7.817419999999999838e-04