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raise ValueError if the the number of regression points is less than the number of parameters in _residual #249

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Merged
sbillinge merged 8 commits into from
Aug 23, 2025
Merged

raise ValueError if the the number of regression points is less than the number of parameters in _residual #249

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bc24486
raise `ValueError` if the the number of regression points is less tha…
ycexiao Aug 18, 2025
f537512
test: add test for not enough shared grid points the bad case.
ycexiao Aug 20, 2025
9832900
chore: fix typo
ycexiao Aug 20, 2025
71f10e5
chore: more concise error message
ycexiao Aug 21, 2025
935dd8e
chore: fix pre-commit
ycexiao Aug 21, 2025
91fa347
fix: use a custom error to stop `leatsq`
ycexiao Aug 22, 2025
5b0f30b
Revert "fix: use a custom error to stop `leatsq`"
ycexiao Aug 22, 2025
daf51c3
chore: fix the code indentation.
ycexiao Aug 22, 2025
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test: add test for not enough shared grid points the bad case.
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@ycexiao
ycexiao committed Aug 20, 2025
commit f5375120bd701a5a9c9c65b08bc9129840db18de
8 changes: 6 additions & 2 deletions src/diffpy/morph/refine.py
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Expand Up @@ -85,9 +85,13 @@ def _residual(self, pvals):
rvec = _y_target - _y_morph
if len(rvec) < len(pvals):
raise ValueError(
f"\nNumber of shared grid points: {len(rvec)}\n"

@ycexiao ycexiao Aug 20, 2025

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Print the size of the function and the number of parameters.

f"Number of parameters: {len(pvals)}\n"
"Not enough shared grid points between morphed function "
"and target function to fit the chosen parameters. "
"Please adjust the functions or "
"between morphed function and target function to fit "

@sbillinge sbillinge Aug 21, 2025

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please check, is "between morphed function" repeated here?

@ycexiao ycexiao Aug 21, 2025

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Yes, it is a typo. It is fixed in a newer commit.

"the chosen parameters.\n"
"Please make sure the overlapping domain between the morphed "
"function and the target function is sufficiently large, or "
"reduce the number of parameters."
)
# If first time computing residual
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58 changes: 58 additions & 0 deletions tests/test_refine.py
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Expand Up @@ -181,6 +181,64 @@ def stretch(x, y, stretch):

assert res < err

def test_refine_grid_bad(self, user_filesystem):
grid = numpy.arange(2)
func = numpy.sin(grid)
grid1, func1, grid2, func2 = grid, func, grid, func
config = {
"stretch": 0.005,
"scale": 1.0,
"smear": 0,
}
chain = MorphChain(config)
refiner = Refiner(chain, grid1, func1, grid2, func2)
refpars = ["stretch", "scale", "smear"]
expected_error_message = (
"\nNumber of shared grid points: 2\n"
"Number of parameters: 3\n"
"Not enough shared grid points between morphed function "
"between morphed function and target function to fit "
"the chosen parameters.\n"
"Please make sure the overlapping domain between the morphed "
"function and the target function is sufficiently large, or "
"reduce the number of parameters."
)
with pytest.raises(
ValueError,
) as error:
refiner.refine(*refpars)
actual_error_message = str(error.value)
assert actual_error_message == expected_error_message

# call from command line
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import subprocess

data_dir_path = user_filesystem / "cwd_dir"
morph_file = data_dir_path / "morph_data"
morph_data_text = [
str(grid1[i]) + " " + str(func1[i]) for i in range(len(grid1))
]
morph_data_text = "\n".join(morph_data_text)
morph_file.write_text(morph_data_text)
target_file = data_dir_path / "target_data"
target_data_text = [
str(grid2[i]) + " " + str(func2[i]) for i in range(len(grid2))
]
target_data_text = "\n".join(target_data_text)
target_file.write_text(target_data_text)
run_cmd = ["diffpy.morph"]
for key, value in config.items():
run_cmd.append(f"--{key}")
run_cmd.append(f"{value}")
run_cmd.extend([str(morph_file), str(target_file)])
run_cmd.append("-n")
result = subprocess.run(run_cmd, capture_output=True, text=True)
expected_error_message = (
"diffpy.morph: error: " + expected_error_message
)
actual_error_message = result.stderr.strip()
assert actual_error_message == expected_error_message


# End of class TestRefine

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