Merge pull request #165 from cadenmyers13/res-dict

deprecate: Deprecate `resultsDictionary`

Author: sbillinge

news/res-dict.rst

@@ -0,0 +1,23 @@
+**Added:**
+
+* Added ``FitResults.get_results_dictionary`` in replace of ``resultsDictionary``.
+
+**Changed:**
+
+* <news item>
+
+**Deprecated:**
+
+* Deprecated ``resultsDictionary`` for removal in 4.0.0.
+
+**Removed:**
+
+* <news item>
+
+**Fixed:**
+
+* <news item>
+
+**Security:**
+
+* <news item>

src/diffpy/srfit/fitbase/fitresults.py

@@ -57,6 +57,14 @@
     removal_version,
 )
 
+resultsDictionary_dep_msg = build_deprecation_message(
+    "diffpy.srfit.fitbase",
+    "resultsDictionary",
+    "get_results_dictionary",
+    removal_version,
+    new_base="diffpy.srfit.fitbase.FitResults",
+)
+
 
 class FitResults(object):
     """Class for processing, presenting and storing results of a fit.
@@ -619,6 +627,31 @@ def saveResults(self, filename, header="", footer="", update=False):
         self.save_results(filename, header, footer, update)
         return
 
+    def get_results_dictionary(self):
+        """Get a dictionary of results, with variable names and values, and
+        overall metrics.
+
+        Returns
+        -------
+        results_dict : dict
+            A dictionary containing the variable names and values, and overall
+            metrics, from the FitResults.
+        """
+        parameter_names = self.varnames
+        parameter_values = self.varvals
+        results_dict = dict(zip(parameter_names, parameter_values))
+        results_dict.update(
+            {
+                "Residual": self.residual,
+                "Contributions": self.residual - self.penalty,
+                "Restraints": self.penalty,
+                "Chi2": self.chi2,
+                "Reduced Chi2": self.rchi2,
+                "Rw": self.rw,
+            }
+        )
+        return results_dict
+
 
 # End class FitResults
 
@@ -750,8 +783,15 @@ def _calculate_metrics(self):
 # End class ContributionResults
 
 
+@deprecated(resultsDictionary_dep_msg)
 def resultsDictionary(results):
-    """Get dictionary of results from file.
+    """**This function has been deprecated and will be** **removed in version
+    4.0.0.**
+
+    **Please use**
+    **diffpy.srfit.fitbase.FitResults.get_results_dictionary instead.**
+
+    Get dictionary of results from file.
 
     This reads the results from file and stores them in a dictionary to be
     returned to the caller. The dictionary may contain non-result entries.

tests/conftest.py

@@ -223,4 +223,32 @@ def temp_data_files(tmp_path):
 
     cgr_file = tmp_path / "cgr_file.cgr"
     cgr_file.write_text("1.0 2.0\n" "1.1 2.1\n" "1.2 2.2\n")
+
+    results_file = tmp_path / "fit_results.res"
+    results_file.write_text(
+        """
+Results written: Wed Feb 25 15:14:58 2026
+produced by cadenmyers
+
+Some quantities invalid due to missing profile uncertainty
+Overall (Chi2 and Reduced Chi2 invalid)
+------------------------------------------------------------------------------
+Residual       0.00000000
+Contributions  0.00000000
+Restraints     0.00000000
+Chi2           0.00000000
+Reduced Chi2   0.00000000
+Rw             0.00000000
+
+Variables (Uncertainties invalid)
+------------------------------------------------------------------------------
+amplitude    1.00000000e+00 +/- 4.82804000e-01
+phase_shift  -1.61291146e-18 +/- 1.00000000e+00
+wave_number  1.00000000e+00 +/- 2.17496687e-01
+
+Variable Correlations greater than 25% (Correlations invalid)
+------------------------------------------------------------------------------
+No correlations greater than 25%
+"""
+    )
     yield tmp_path

tests/test_fitresults.py

@@ -16,11 +16,16 @@
 
 import unittest
 
+import numpy as np
 import pytest
 from scipy.optimize import leastsq
 
 from diffpy.srfit.fitbase.fitrecipe import FitRecipe
-from diffpy.srfit.fitbase.fitresults import FitResults, initializeRecipe
+from diffpy.srfit.fitbase.fitresults import (
+    FitResults,
+    initializeRecipe,
+    resultsDictionary,
+)
 
 # The fit results from the recipe fixture in conftest.py
 expected_fitresults = """\
@@ -138,6 +143,69 @@ def test_save_results(build_recipe_one_contribution, tmp_path):
         assert expected_var in actual_results.strip()
 
 
+def test_get_results_dictionary(build_recipe_one_contribution):
+    # Case: user gets results dictionary after optimization
+    # expected: results dictionary contains expected keys and values
+    recipe = build_recipe_one_contribution
+    optimize_recipe(recipe)
+    results = FitResults(recipe)
+    actual_results_dict = results.get_results_dictionary()
+    expected_results_dict = {
+        "amplitude": 1.000000000060171,
+        "wave_number": 1.00000000012548,
+        "phase_shift": -1.6129114631049646e-18,
+        "Residual": 3.3284672708760557e-19,
+        "Contributions": 3.3284672708760557e-19,
+        "Restraints": 0,
+        "Chi2": 3.3284672708760557e-19,
+        "Reduced Chi2": 4.7549532441086507e-20,
+        "Rw": 2.7196679825449506e-10,
+    }
+    actual_values = np.round(np.array(list(actual_results_dict.values())), 5)
+    actual_keys = set(actual_results_dict.keys())
+    expected_values = np.round(
+        np.array(list(expected_results_dict.values())), 5
+    )
+    expected_keys = set(expected_results_dict.keys())
+    assert expected_keys == actual_keys
+    assert list(expected_values == list(actual_values))
+
+
+def test_resultsDictionary(temp_data_files):
+    # Case: user gets results dictionary from a results file
+    # expected: results dictionary contains expected keys and values
+    actual_results_dict = resultsDictionary(
+        temp_data_files / "fit_results.res"
+    )
+    # bad behavior: values are stored as strings
+    expected_results_dict = {
+        "than": "25",  # bad behavior: shouldn't be here
+        "wave_number": "1.00000000e+00",
+        "phase_shift": "-1.61291146e-18",
+        "amplitude": "1.00000000e+00",
+        "Rw": "0.00000000",
+        "Chi2": "0.00000000",
+        "Restraints": "0.00000000",
+        "Contributions": "0.00000000",
+        "Residual": "0.00000000",
+        "Feb": "25",  # bad behavior: shouldn't be here
+    }
+    # convert values to float for comparison (with rounding)
+    for key in expected_results_dict:
+        expected_results_dict[key] = float(expected_results_dict[key])
+    for key in actual_results_dict:
+        actual_results_dict[key] = float(actual_results_dict[key])
+
+    actual_keys = set(actual_results_dict.keys())
+    actual_values = np.round(np.array(list(actual_results_dict.values())), 5)
+    expected_keys = set(expected_results_dict.keys())
+    expected_values = np.round(
+        np.array(list(expected_results_dict.values())), 5
+    )
+    assert expected_keys == actual_keys
+    assert list(expected_values == list(actual_values))
+
+
 def testInitializeFromFileName(datafile):
     recipe = FitRecipe("recipe")
     recipe.create_new_variable("A", 0)