Change libraries

diffpy/pdfmorph/__init__.py

@@ -17,7 +17,7 @@
 """
 
 # obtain version information
-__version__ = '0.0.1'
+from diffpy.pdfmorph.version import __version__
 
 # top-level import
 from diffpy.pdfmorph.pdfmorph_api import pdfmorph, morph_default_config, plot_morph

diffpy/pdfmorph/pdfmorphapp.py

@@ -16,12 +16,10 @@
 from __future__ import print_function
 
 import sys
-import os
-import os.path
 from pathlib import Path
 
 import numpy
-from diffpy.pdfmorph import __version__
+from diffpy.pdfmorph.version import __version__
 import diffpy.pdfmorph.tools as tools
 import diffpy.pdfmorph.pdfplot as pdfplot
 import diffpy.pdfmorph.morphs as morphs
@@ -31,6 +29,7 @@
 
 def create_option_parser():
     import optparse
+    prog_short = Path(sys.argv[0]).name  # Program name, compatible w/ all OS paths
 
     class CustomParser(optparse.OptionParser):
         def __init__(self, *args, **kwargs):
@@ -62,9 +61,27 @@ def custom_error(self, msg):
     parser.add_option(
         '-s',
         '--save',
-        metavar="FILE",
+        metavar="SFILE",
         dest="savefile",
-        help="Save manipulated PDF from FILE1 to FILE. Use \'-\' for stdout.",
+        help="Save manipulated PDF from FILE1 to SFILE. Use \'-\' for stdout.",
+    )
+    parser.add_option(
+        '--sequence',
+        dest="sequence",
+        action="store_true",
+        help=f"""Changes usage to \'{prog_short} [options] FILE DIRECTORY\'. FILE
+will be morphed with each file in DIRECTORY as target.
+Files in DIRECTORY are sorted by alphabetical order unless
+--temperature is enabled. Plotting and saving options are for
+a Rw plot and table respectively.""",
+    )
+    parser.add_option(
+        '--temperature',
+        dest="temp",
+        action="store_true",
+        help="""Used with --sequence to sort files in DIRECTORY by temperature.
+File names in DIRECTORY should end in _#K.gr or _#K.cgr
+to use this option.""",
     )
     parser.add_option(
         '--rmin', type="float", help="Minimum r-value to use for PDF comparisons."
@@ -179,12 +196,6 @@ def custom_error(self, msg):
         dest="plot",
         help="Do not show the plot.",
     )
-    group.add_option(
-        '--usefilenames',
-        action="store_true",
-        dest="usefilenames",
-        help="Use the file names as labels on plot."
-    )
     group.add_option(
         '--mlabel',
         metavar="MLABEL",
@@ -214,6 +225,7 @@ def custom_error(self, msg):
     )
 
     # Defaults
+    parser.set_defaults(sequence=False)
     parser.set_defaults(plot=True)
     parser.set_defaults(refine=True)
     parser.set_defaults(pearson=False)
@@ -227,9 +239,130 @@ def custom_error(self, msg):
 def main():
     parser = create_option_parser()
     (opts, pargs) = parser.parse_args()
+    if opts.sequence:
+        multiple_morphs(parser, opts, pargs, stdout_flag=True)
+    else:
+        single_morph(parser, opts, pargs, stdout_flag=True)
+
+
+def multiple_morphs(parser, opts, pargs, stdout_flag):
+    # Custom error messages since usage is distinct when --sequence tag is applied
+    if len(pargs) < 2:
+        parser.custom_error("You must supply FILE and DIRECTORY. Go to --help for usage.")
+    elif len(pargs) > 2:
+        parser.custom_error("Too many arguments. Go to --help for usage.")
+
+    # Parse paths
+    morph_file = Path(pargs[0])
+    if not morph_file.is_file():
+        parser.custom_error(f"{morph_file} is not a file. Go to --help for usage.")
+    target_directory = Path(pargs[1])
+    if not target_directory.is_dir():
+        parser.custom_error(f"{target_directory} is not a directory. Go to --help for usage.")
+
+    # Sort files in directory
+    target_list = list(target_directory.iterdir())
+    if opts.temp:
+        # Sort by temperature
+        try:
+            target_list = tools.temperature_sort(target_list)
+        except ValueError:
+            parser.custom_error("All file names in directory must end in _###K.gr or _###K.cgr to use "
+                                "the --temperature option.")
+    else:
+        # Default is alphabetical sort
+        target_list.sort()
+
+    # Disable single morph plotting and saving
+    plot_opt = opts.plot
+    opts.plot = False
+    save_opt = opts.savefile
+    opts.savefile = None
+
+    # Do not morph morph_file against itself if it is in the same directory
+    if morph_file in target_list:
+        target_list.remove(morph_file)
+
+    # Morph morph_file against all other files in target_directory
+    results = []
+    for target_file in target_list:
+        if target_file.is_file:
+            results.append([
+                target_file.name,
+                single_morph(parser, opts, [morph_file, target_file], stdout_flag=False),
+            ])
+
+    # Input parameters used for every morph
+    inputs = [None, None]
+    inputs[0] = f"# Morphed file: {morph_file.name}"
+    inputs[1] = "\n# Input morphing parameters:"
+    inputs[1] += f"\n# scale = {opts.scale}"
+    inputs[1] += f"\n# stretch = {opts.stretch}"
+    inputs[1] += f"\n# smear = {opts.smear}"
+
+    # If print enabled
+    if stdout_flag:
+        # Separated for saving
+        print(f"\n{inputs[0]}{inputs[1]}")
+
+        # Results from each morph
+        for entry in results:
+            outputs = f"\n# Target: {entry[0]}\n"
+            outputs += "# Optimized morphing parameters:\n"
+            outputs += "\n".join(f"# {i[0]} = {i[1]:.6f}" for i in entry[1])
+            print(outputs)
+
+    rws = []
+    target_labels = []
+    results_length = len(results)
+    for entry in results:
+        if opts.temp:
+            name = entry[0]
+            target_labels.append(tools.extract_temperatures([name])[0])
+        else:
+            target_labels.append(entry[0])
+        for item in entry[1]:
+            if item[0] == "Rw":
+                rws.append(item[1])
 
-    if len(pargs) != 2:
-        parser.error("You must supply FILE1 and FILE2")
+    if save_opt is not None:
+        # Save table of Rw values
+        try:
+            with open(save_opt, 'w') as outfile:
+                # Header
+                print(f"{inputs[0]}\n{inputs[1]}", file=outfile)
+                if opts.temp:
+                    print(f"\n# L T(K) Rw", file=outfile)
+                else:
+                    print(f"\n# L Target Rw", file=outfile)
+
+                # Table
+                for idx in range(results_length):
+                    print(f"{target_labels[idx]} {rws[idx]}", file=outfile)
+                outfile.close()
+
+                # Output to stdout
+                path_name = Path(outfile.name).absolute()
+                save_message = f"\n# Rw table saved to {path_name}"
+                print(save_message)
+
+        # Save failed
+        except FileNotFoundError as e:
+            save_fail_message = "\nUnable to save to designated location"
+            print(save_fail_message)
+            parser.custom_error(str(e))
+
+    if plot_opt:
+        pdfplot.plot_rws(target_labels, rws, opts.temp)
+
+    return results
+
+
+def single_morph(parser, opts, pargs, stdout_flag):
+    if len(pargs) < 2:
+        parser.error("You must supply FILE1 and FILE2.")
+    elif len(pargs) > 2:
+        parser.error("Too many arguments.")
 
     # Get the PDFs
     x_morph, y_morph = getPDFFromFile(pargs[0])
@@ -352,15 +485,23 @@ def main():
     morphs_in += f"\n# scale = {scale_in}"
     morphs_in += f"\n# stretch = {stretch_in}"
     morphs_in += f"\n# smear = {smear_in}"
-    print(morphs_in)
 
-    items = list(config.items())
-    items.sort()
+    # Output morph parameters
+    morph_results = list(config.items())
+    morph_results.sort()
+
+    # Ensure Rw, Pearson last two outputs
+    morph_results.append(("Rw", rw))
+    morph_results.append(("Pearson", pcc))
+
     output = "\n# Optimized morphing parameters:\n"
-    output += "\n".join(f"# {i[0]} = {i[1]:.6f}" for i in items)
-    output += f"\n# Rw = {rw:.6f}"
-    output += f"\n# Pearson = {pcc:.6f}"
-    print(output)
+    output += "\n".join(f"# {i[0]} = {i[1]:.6f}" for i in morph_results)
+
+    # No stdout output when running morph sequence
+    if stdout_flag:
+        print(morphs_in)
+        print(output)
+
     if opts.savefile is not None:
         path_name = Path(pargs[0]).absolute()
         header = "# PDF created by pdfmorph\n"
@@ -394,14 +535,14 @@ def main():
 
     if opts.plot:
         pairlist = [chain.xy_morph_out, chain.xy_target_out]
-        labels = ["morph", "target"]  # Default label names
-        if opts.usefilenames:
-            labels = [pargs[0], pargs[1]]
-        else:
-            if opts.mlabel is not None:
-                labels[0] = opts.mlabel
-            if opts.tlabel is not None:
-                labels[1] = opts.tlabel
+        labels = [pargs[0], pargs[1]]  # Default is to use file names
+
+        # If user chooses labels
+        if opts.mlabel is not None:
+            labels[0] = opts.mlabel
+        if opts.tlabel is not None:
+            labels[1] = opts.tlabel
+
         # Plot extent defaults to calculation extent
         pmin = opts.pmin if opts.pmin is not None else opts.rmin
         pmax = opts.pmax if opts.pmax is not None else opts.rmax
@@ -412,7 +553,7 @@ def main():
             pairlist, labels, rmin=pmin, rmax=pmax, maglim=maglim, mag=mag, rw=rw, l_width=l_width
         )
 
-    return
+    return morph_results
 
 
 def getPDFFromFile(fn):

diffpy/pdfmorph/pdfplot.py

@@ -15,6 +15,7 @@
 """Collection of plotting functions for PDFs."""
 
 import matplotlib.pyplot as plt
+import diffpy.pdfmorph.tools as tools
 from bg_mpl_stylesheet.bg_mpl_stylesheet import bg_mpl_style
 import numpy
 
@@ -207,6 +208,52 @@ def comparePDFs(
     return
 
 
+def plot_rws(target_labels, rws, temp_flag=False):
+    """
+    Plot Rw values for multiple morphs.
+    :param target_labels: Names (or temperatures if --temperature is enabled) of each file acting as target for the morph.
+    :type target_labels: list
+    :param rws: Contains the Rw values corresponding to each file.
+    :type rws: list
+    :param temp_flag: When True, temperature is extracted from file names in target_files. Then, a line chart of
+    Rw versus temperature is made. Otherwise (default), it plots a bar chart of Rw values per file.
+    :type temp_flag: bool
+    """
+
+    # If we can extract temperature data
+    if temp_flag:
+        temps = target_labels
+
+        # Plot Rw vs Temperature
+        plt.plot(temps, rws, linestyle='-', marker='o')
+        plt.ylabel(r"$R_w$")
+        plt.xlabel(r"Temperature ($K$)")
+        plt.minorticks_on()
+
+    # Create bar chart for each file
+    else:
+        file_names = target_labels
+        # Ensure file names do not crowd
+        bar_size = 5
+        max_len = bar_size
+        for name in file_names:
+            max_len = max(max_len, len(name))
+        angle = numpy.arccos(bar_size / max_len)
+        angle *= 180 / numpy.pi  # Convert to degrees
+        plt.xticks(rotation=angle)
+
+        # Plot Rw for each file
+        plt.bar(file_names, rws)
+        plt.ylabel(r"$R_w$")
+        plt.xlabel(r"Target File")
+
+    # Show plot
+    plt.tight_layout()
+    plt.show()
+
+    return
+
+
 def truncatePDFs(r, gr, rmin=None, rmax=None):
     """Truncate a PDF to specified bounds.
 

diffpy/pdfmorph/tests/test_morphchain.py

@@ -2,7 +2,7 @@
 
 
 import os
-import unittest
+import pytest
 
 import numpy
 
@@ -16,16 +16,17 @@
 from diffpy.pdfmorph.morphs.morphrgrid import MorphRGrid
 
 
-class TestMorphChain(unittest.TestCase):
-    def setUp(self):
+class TestMorphChain:
+    @pytest.fixture
+    def setup(self):
         self.x_morph = numpy.arange(0.01, 5, 0.01)
         self.y_morph = numpy.ones_like(self.x_morph)
         self.x_target = numpy.arange(0.01, 5, 0.01)
         self.y_target = 3 * numpy.ones_like(self.x_target)
 
         return
 
-    def test_morph(self):
+    def test_morph(self, setup):
         """check MorphChain.morph()"""
         # Define the morphs
         config = {
@@ -41,20 +42,20 @@ def test_morph(self):
 
         x_morph, y_morph, x_target, y_target = chain(self.x_morph, self.y_morph, self.x_target, self.y_target)
 
-        self.assertTrue((x_morph == x_target).all())
-        self.assertAlmostEqual(x_morph[0], 1.0)
-        self.assertAlmostEqual(x_morph[-1], 4.9)
-        self.assertAlmostEqual(x_morph[1] - x_morph[0], 0.1)
-        self.assertAlmostEqual(x_morph[0], mgrid.rmin)
-        self.assertAlmostEqual(x_morph[-1], mgrid.rmax - mgrid.rstep)
-        self.assertAlmostEqual(x_morph[1] - x_morph[0], mgrid.rstep)
-        self.assertTrue(numpy.allclose(y_morph, y_target))
+        assert (x_morph == x_target).all()
+        pytest.approx(x_morph[0], 1.0)
+        pytest.approx(x_morph[-1], 4.9)
+        pytest.approx(x_morph[1] - x_morph[0], 0.1)
+        pytest.approx(x_morph[0], mgrid.rmin)
+        pytest.approx(x_morph[-1], mgrid.rmax - mgrid.rstep)
+        pytest.approx(x_morph[1] - x_morph[0], mgrid.rstep)
+        assert numpy.allclose(y_morph, y_target)
         return
 
 
 # End of class TestMorphChain
 
 if __name__ == '__main__':
-    unittest.main()
+    TestMorphChain()
 
 # End of file