Merge pull request #145 from diffpy/multiple_morphs

Adding multiple morphs for single target

doc/manual/pdfmorph.texinfo

@@ -462,10 +462,10 @@ Long Yang.
 @item Let us start by getting the @math{R_W} of @code{SrFe2As2_150K.gr}
 compared to the other, higher-temperature PDFs in the directory. Run
 @example
-pdfmorph SrFe2As2_150K.gr . --multiple
+pdfmorph SrFe2As2_150K.gr . --multiple-targets
 @end example
 @itemize
-@item The @code{--multiple} tag tells @code{PDFmorph} to compare the morphed file
+@item The @code{--multiple-targets} tag tells @code{PDFmorph} to compare the morphed file
 @code{SrFe2As2_150K.gr} against all PDFs in a directory. The directory we have
 supplied is @code{.}, which is shorthand for the current working directory.
 In our case, this is the @code{morphMultiple} directory.
@@ -489,7 +489,7 @@ included are temperature, wavelength, and composition.}
 @end float
 @item By running
 @example
-pdfmorph SrFe2As2_150K.gr . --multiple --sort-by=temperature
+pdfmorph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
 @end example
 we can sort the plotted @math{R_W} values by the temperature parameter included within each file.
 @itemize
@@ -506,7 +506,7 @@ instead of @code{temperature}.
 a phase change. To be more certain, let us apply morphs to take into account isotropic expansion and differences
 in incident flux (stretching and scaling).
 @example
-pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple \
+pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \
 --sort-by=temperature
 @end example
 The change in @math{R_W} has become more pronounced.
@@ -517,7 +517,7 @@ not significantly change the @math{R_W} values in this example.
 @item We can also change what is being plotted in the ordinate using @code{--plot-parameter}. In our case,
 it is useful to look at the @code{stretch} factor
 @example
-pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple \
+pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \
 --sort-by=temperature --plot-parameter=stretch
 @end example
 We can see that the stretch factor generally increases, but from @math{192K} to @math{198K}, there is no increase.
@@ -533,7 +533,7 @@ can be done with @url{https://www.diffpy.org/products/pdfgui, PDFgui}.
 @end float
 @item Finally, let us save all the morphed PDFs into a directory named @code{savedMorphs}.
 @example
-pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple \
+pdfmorph SrFe2As2_150K.gr . --scale=1 --stretch=0 --multiple-targets \
 --sort-by=temperature --plot-parameter=stretch \
 --save=savedMorphs
 @end example
@@ -877,8 +877,8 @@ the residual with the target PDF.
 @noindent @code{-s NAME, --save=NAME}
 @* @indent Save the morphed PDF into a file named @code{NAME}. You can use
 @code{-} to save to @code{stdout} instead.
-When you have the @code{--multiple} tag enabled, multiple morphed PDFs are
-generated. Using this command with the @code{--multiple} tag will save all
+When you have the @code{--multiple-targets} tag enabled, multiple morphed PDFs are
+generated. Using this command with the @code{--multiple-targets} tag will save all
 these morphs into a directory named @code{NAME} as well as a @code{.txt}
 file summary of refined morph parameters (if applicable) and @math{R_W}
 for each morph done. To specify names for each saved PDF file, use the
@@ -981,7 +981,7 @@ function of a sphere with radius @code{IPRADIUS}.
 @noindent @titlefont{@b{Plot options}}
 
 These options control plotting. The morphed and target PDFs will be plotted against each other with a
-difference curve shown below. The following changes occur when @code{--multiple} is enabled.
+difference curve shown below. The following changes occur when @code{--multiple-targets} is enabled.
 (1) The @math{R_W} for each morphed PDF compared to the target will be plotted unless
 another parameter is specified by @code{--plot-parameter}. (2) The plot will be a bar chart
 where the abscissa names are the file names of the target PDFs unless otherwise specified by
@@ -1020,11 +1020,11 @@ be useful as PDF amplitude can get very small for large @math{r}. No magnificati
 
 @noindent @titlefont{@b{Multiple morphs}}
 
-@code{PDFmorph} allows one to morph one PDF against multiple different targets when @code{--multiple}
+@code{PDFmorph} allows one to morph one PDF against multiple different targets when @code{--multiple-targets}
 is enabled. See @code{-s} and the description under "Plot options" for how saving and plotting
-change when @code{--multiple} is enabled.
+change when @code{--multiple-targets} is enabled.
 
-@noindent @code{--multiple}
+@noindent @code{--multiple-targets}
 @* @indent Changes usage of @code{PDFmorph} to
 @example
 pdfmorph <MORPHED_FILE> <TARGET_DIRECTORY>
@@ -1034,25 +1034,25 @@ in the directory @code{TARGET_DIRECTORY} as the target. Files in @code{TARGET_DI
 be sorted in ASCII sort order order unless a sorting parameter is specified by @code{sort-by}.
 
 @noindent @code{--sort-by=FIELD}
-@* @indent Used with @code{--multiple}. Sort the files in @code{TARGET_DIRECTORY} by some parameter
+@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} by some parameter
 named @code{FIELD}. Parameters can be specified within each target PDF file by lines of the form
 @code{<PARAM_NAME> = <PARAM_VALUE>} in the header (anywhere above the @math{r} versus @math{G(r)}
 data table). @code{PDFmorph} will attempt to find a parameter named @code{FIELD} using a
 case-insensitive search. Numerical @code{PARAM_VALUE} will be sorted in ascending order and
 non-numerical ones will be sorted in ASCII sort order.
 
 @noindent @code{--reverse}
-@* @indent Used with @code{--multiple}. Sort the files in @code{TARGET_DIRECTORY} in reverse
+@* @indent Used with @code{--multiple-targets}. Sort the files in @code{TARGET_DIRECTORY} in reverse
 ASCII sort order. If a parameter is given by @code{--sort-by}, reverse the order given by
 @code{--sort-by}.
 
 @noindent @code{--serial-file=SERIALFILE}
-@* @indent Used with @code{--multiple} and @code{--sort-by}. Look for @code{FIELD} in a serial
+@* @indent Used with @code{--multiple-targets} and @code{--sort-by}. Look for @code{FIELD} in a serial
 file named @code{SERIALFILE} instead. Only serial file types supported by
 @url{https://www.diffpy.org/diffpy.utils, diffpy.utils} such as @code{.json} are allowed.
 
 @noindent @code{--save-names-file=NAMESFILE}
-@* @indent Used with @code{--multiple} and @code{-s}. Specify names for each manipulated PDF when
+@* @indent Used with @code{--multiple-targets} and @code{-s}. Specify names for each manipulated PDF when
 saving using a serial file named @code{NAMESFILE}. The format of @code{NAMESFILE} should be
 as follows: (1) Each target PDF file name is an entry in @code{NAMESFILE}. (2) For each entry,
 there should be a key @code{save_morph_as} whose value specified the name to save the manipulated
@@ -1076,7 +1076,7 @@ PDF as. An example @code{.json} @code{NAMESFILE} is below.
 such as @code{.json} are allowed.
 
 @noindent @code{--plot-parameter=PLOTPARAM}
-@* @indent Used with @code{--multiple} and when plotting is enabled. Choose a parameter @code{PLOTPARAM}
+@* @indent Used with @code{--multiple-targets} and when plotting is enabled. Choose a parameter @code{PLOTPARAM}
 to plot for each morph. When not specified, the @math{R_W} values for each morphed PDF compared to the
 target PDFs will be plotted. This option is not case sensitive meaning @code{--plot-parameter=Scale} and
 @code{--plot-parameter=scale} will both cause the parameter @code{scale} to be plotted.

doc/source/quickstart.rst

@@ -203,15 +203,15 @@ selected directory and plot resulting :math:`R_w` values from each morph.
 2. Let us start by getting the Rw of ``SrFe2As2_150K.gr`` compared to all other files in the
    directory. Run ::
 
-       pdfmorph SrFe2As2_150K.gr . --multiple
+       pdfmorph SrFe2As2_150K.gr . --multiple-targets
 
    The multiple tag indicates we are comparing PDF file (first input) against all PDFs in
    a directory (second input). Our choice of file was ``SeFe2As2_150K.gr``
    and directory was the cwd, which should be ``morphMultiple``.
 3. After running this, we get chart of Rw values for each target file. However, this chart can
    be a bit confusing to interpret. To get a more understandable plot, run ::
 
-       pdfmorph SrFe2As2_150K.gr . --multiple --sort-by=temperature
+       pdfmorph SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
 
    This plots the Rw against the temperature parameter value provided at the top of each file.
    Parameters are entries of the form ``<parameter_name> = <parameter_value>`` and are located
@@ -220,7 +220,7 @@ selected directory and plot resulting :math:`R_w` values from each morph.
    To confirm, let us now apply morphs onto ``SrFe2As2_150K.gr`` with all other files in ``morphMultiple``
    as targets ::
 
-       pdfmorph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple --sort-by=temperature
+       pdfmorph --scale=1 --stretch=0 SrFe2As2_150K.gr . --multiple-targets --sort-by=temperature
 
    Note that we are not applying a smear since it takes a long time to apply and does not significantly
    change the Rw values in this example.

news/multiple_morphs.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* --multiple-morphs: morph multiple files against a single target
+
+**Changed:**
+
+* --multiple changed to --multiple-targets for clarity
+
+**Deprecated:**
+
+* <news item>
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

pyproject.toml

@@ -14,7 +14,7 @@ maintainers = [
 description = "Tools for manipulating and comparing PDF profiles"
 keywords = ['diffpy', 'pdf', 'data interpretation']
 readme = "README.rst"
-requires-python = ">=3.11, <3.14"
+requires-python = ">=3.10, <3.14"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,6 +25,7 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
+        'Programming Language :: Python :: 3.10',
         'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',

src/diffpy/pdfmorph/pdfmorph_io.py

@@ -124,7 +124,7 @@ def create_morphs_directory(save_directory):
     return str(morphs_subdirectory.resolve())
 
 
-def get_multisave_names(target_list: list, save_names_file=None):
+def get_multisave_names(target_list: list, save_names_file=None, mm=False):
     """Create or import a dictionary that specifies names to save morphs as.
     First attempt to import names from a specified file. If names for certain morphs not found,
     use default naming scheme: 'Morph_with_Target_<target file name>.cgr'.
@@ -134,9 +134,11 @@ def get_multisave_names(target_list: list, save_names_file=None):
     Parameters
     ----------
     target_list: list
-        Target PDFs used for each morph.
+        Target (or Morph if mm enabled) PDFs used for each morph.
     save_names_file
         Name of file to import save names dictionary from (default None).
+    mm: bool
+        Rather than multiple targets, multiple morphs are being done.
 
     Returns
     -------
@@ -154,7 +156,12 @@ def get_multisave_names(target_list: list, save_names_file=None):
     # Apply default naming scheme to missing targets
     for target_file in target_list:
         if target_file.name not in save_names.keys():
-            save_names.update({target_file.name: {__save_morph_as__: f"Morph_with_Target_{target_file.stem}.cgr"}})
+            if not mm:
+                save_names.update(
+                    {target_file.name: {__save_morph_as__: f"Morph_with_Target_{target_file.stem}.cgr"}}
+                )
+            else:
+                save_names.update({target_file.name: {__save_morph_as__: f"Morph_of_{target_file.stem}.cgr"}})
     return save_names
 
 
@@ -169,6 +176,7 @@ def multiple_morph_output(
     target_directory=None,
     verbose=False,
     stdout_flag=False,
+    mm=False,
 ):
     """Helper function for printing details about a series of multiple morphs.
     Handles both printing to terminal and printing to a file.
@@ -196,6 +204,9 @@ def multiple_morph_output(
         Print additional summary details when True (default False).
     stdout_flag: bool
         Print to terminal when True (default False).
+    mm: bool
+        Multiple morphs done with a single target rather than multiple targets for a single morphed file.
+        Swaps morph and target in the code.
     """
 
     # Input parameters used for every morph
@@ -207,7 +218,10 @@ def multiple_morph_output(
     if verbose:
         # Output for every morph (information repeated in a succinct table below)
         for target in morph_results.keys():
-            output = f"\n# Target: {target}\n"
+            if not mm:
+                output = f"\n# Target: {target}\n"
+            else:
+                output = f"\n# Morph: {target}\n"
             output += "# Optimized morphing parameters:\n"
             output += "\n".join(
                 f"# {param} = {morph_results[target][param]:.6f}" for param in morph_results[target]
@@ -218,7 +232,10 @@ def multiple_morph_output(
     tabulated_results = tabulate_results(morph_results)
 
     # Table labels
-    labels = "\n# Labels: [Target]"
+    if not mm:
+        labels = "\n# Labels: [Target]"
+    else:
+        labels = "\n# Labels: [Morph]"
     if field is not None:
         labels += f" [{field}]"
     for param in tabulated_results.keys():
@@ -247,8 +264,12 @@ def multiple_morph_output(
         target_path_name = str(Path(target_directory).resolve())
 
         header = "# Data generated by pdfmorph\n"
-        header += f"# from morphing {morph_path_name}\n"
-        header += f"# with target directory {target_path_name}"
+        if not mm:
+            header += f"# from morphing {morph_path_name}\n"
+            header += f"# with target directory {target_path_name}"
+        else:
+            header += f"# from morphing directory {target_path_name}\n"
+            header += f"# with target {morph_path_name}"
         reference_table = Path(save_directory).joinpath("Morph_Reference_Table.txt")
         with open(reference_table, "w") as reference:
             print(f"{header}\n{inputs}\n{verbose_outputs}{table}", file=reference)