Formatting tests

Author: Sparks29032

src/diffpy/morph/morph_io.py

@@ -16,6 +16,7 @@
 
 from __future__ import print_function
 
+import inspect
 import sys
 from pathlib import Path
 
@@ -95,6 +96,15 @@ def single_morph_output(
     morphs_out += "\n".join(
         f"# {key} = {mr_copy[key]:.6f}" for key in mr_copy.keys()
     )
+    # Special inputs (functional)
+    if funcy_function is not None:
+        morphs_in += '# funcy function =\n"""\n'
+        f_code, _ = inspect.getsourcelines(funcy_function)
+        n_leading = len(f_code[0]) - len(f_code[0].lstrip())
+        for idx, f_line in enumerate(f_code):
+            f_code[idx] = f_line[n_leading:]
+        morphs_in += "".join(f_code)
+        morphs_in += '"""\n'
 
     # Printing to terminal
     if stdout_flag:

src/diffpy/morph/morphapp.py

@@ -530,6 +530,12 @@ def single_morph(
             and opts.squeeze[-1] == "]"
         ):
             opts.squeeze = opts.squeeze[1:-1]
+        elif (
+            len(opts.squeeze) > 1
+            and opts.squeeze[0] == "("
+            and opts.squeeze[-1] == ")"
+        ):
+            opts.squeeze = opts.squeeze[1:-1]
         squeeze_coeffs = opts.squeeze.strip().split(",")
         squeeze_dict_in = {}
         for idx, coeff in enumerate(squeeze_coeffs):

tests/test_morphio.py

@@ -10,8 +10,7 @@
     multiple_targets,
     single_morph,
 )
-
-# from diffpy.morph.morphpy import morphpy
+from diffpy.morph.morphpy import morphpy
 
 # Support Python 2
 try:
@@ -198,3 +197,25 @@ def test_morphsqueeze_outputs(self, setup, tmp_path):
     def test_morphfuncy_outputs(self, tmp_path):
         def quadratic(x, y, a0, a1, a2):
             return a0 + a1 * x + a2 * y**2
+
+        r = np.linspace(0, 10, 101)
+        gr = np.linspace(0, 10, 101)
+
+        morphpy(
+            np.array([r, gr]).T,
+            np.array([r, quadratic(r, gr, 1, 2, 3)]).T,
+            squeeze=[0, 0, 0],
+            funcy=(quadratic, {"a0": 1.0, "a1": 2.0, "a2": 3.0}),
+            apply=True,
+            save=tmp_path / "funcy_target.cgr",
+            verbose=True,
+            plot=True,
+        )
+
+        with open(testdata_dir.joinpath("funcy_target.cgr")) as tf:
+            with open(tmp_path.joinpath("funcy_target.cgr")) as gf:
+                generated = filter(ignore_path, gf)
+                target = filter(ignore_path, tf)
+                for x, y in zip(generated, target):
+                    assert x == y
+                assert all(x == y for x, y in zip(generated, target))

tests/testdata/funcy_target.cgr

@@ -15,7 +15,8 @@
 # funcy a2 = 3.0
 # funcy function =
 """
-
+def quadratic(x, y, a0, a1, a2):
+    return a0 + a1 * x + a2 * y**2
 """
 
 # Optimized morphing parameters: