prep for functional test

meteor/testing.py

@@ -1,6 +1,7 @@
 from __future__ import annotations
 
 from dataclasses import dataclass
+from pathlib import Path
 
 import gemmi
 import numpy as np
@@ -22,6 +23,12 @@ def assert_phases_allclose(array1: np.ndarray, array2: np.ndarray, atol: float =
         raise AssertionError(msg)
 
 
+def check_test_file_exists(path: Path) -> None:
+    if not path.exists():
+        msg = f"cannot find {path}, use github LFS to retrieve this file from the parent repo"
+        raise OSError(msg)
+
+
 def single_carbon_structure(
     carbon_position: tuple[float, float, float],
     space_group: gemmi.SpaceGroup,

test/conftest.py

@@ -2,6 +2,8 @@
 
 import pytest
 
+from meteor.testing import check_test_file_exists
+
 
 @pytest.fixture(scope="session")
 def data_dir() -> Path:
@@ -11,3 +13,10 @@ def data_dir() -> Path:
 @pytest.fixture(scope="session")
 def example_pdb_file(data_dir: Path) -> Path:
     return data_dir / "8a6g.pdb"
+
+
+@pytest.fixture(scope="session")
+def testing_mtz(data_dir: Path) -> Path:
+    path = data_dir / "scaled-test-data.mtz"
+    check_test_file_exists(path)
+    return path

test/functional/test_scale.py

@@ -0,0 +1,38 @@
+from pathlib import Path
+
+import reciprocalspaceship as rs
+from numpy import testing as npt
+
+from meteor.rsmap import Map
+from meteor.scale import scale_maps
+
+
+def test_scaling_regression(testing_mtz: Path) -> None:
+    ds = rs.read_mtz(str(testing_mtz))
+
+    on = Map(ds, amplitude_column="F_on", phase_column="PHI_k", uncertainty_column="SIGF_on")
+    off = Map(ds, amplitude_column="F_off", phase_column="PHI_k", uncertainty_column="SIGF_off")
+    calculated = Map(ds, amplitude_column="FC_nochrom", phase_column="PHI_k")
+
+    scaled_on_truth = Map(
+        ds,
+        amplitude_column="F_on_scaled",
+        phase_column="PHI_k",
+        uncertainty_column="SIGF_on_scaled",
+    )
+    scaled_off_truth = Map(
+        ds,
+        amplitude_column="F_off_scaled",
+        phase_column="PHI_k",
+        uncertainty_column="SIGF_off_scaled",
+    )
+
+    scaled_on = scale_maps(
+        map_to_scale=on, reference_map=calculated, weight_using_uncertainties=False
+    )
+    scaled_off = scale_maps(
+        map_to_scale=off, reference_map=calculated, weight_using_uncertainties=False
+    )
+
+    npt.assert_allclose(scaled_on.amplitudes, scaled_on_truth.amplitudes, atol=1e-3)
+    npt.assert_allclose(scaled_off.amplitudes, scaled_off_truth.amplitudes, atol=1e-3)

test/unit/scripts/test_compute_difference_map.py

@@ -19,7 +19,7 @@
 from meteor.tv import TvDenoiseResult
 
 # ensure tests complete quickly by monkey-patching a limited number of weights
-compute_difference_map.TV_WEIGHTS_TO_SCAN = np.linspace(0.0, 0.1, 10)
+compute_difference_map.TV_WEIGHTS_TO_SCAN = np.linspace(0.0, 0.1, 6)
 
 
 @pytest.fixture
@@ -70,7 +70,7 @@ def test_denoise_diffmap(mode: WeightMode, random_difference_map: Map) -> None:
     assert isinstance(metadata, TvDenoiseResult)
 
     if mode == WeightMode.optimize:
-        assert np.isclose(metadata.optimal_weight, 0.05555555555555556)
+        assert np.isclose(metadata.optimal_weight, 0.06)
     elif mode == WeightMode.fixed:
         assert metadata.optimal_weight == 0.1
         with pytest.raises(TypeError):