add some more tests

tests/unit/tools/simulate/test_generate_synthetic_imzml.py

@@ -58,5 +58,45 @@ def test_get_shifted_target_masses(mock_rng, generate_synthetic_imzml):
     mock_rng.normal.assert_called_once_with(scale=0.001, size=(3,))
 
 
+def test_generate_centroided_spectrum_output_shape(generate_synthetic_imzml, mocker):
+    target_masses = np.array([1000.0, 1500.0, 2000.0])
+    target_intensities = np.array([100.0, 200.0, 150.0])
+
+    mock_generate_isotopic_peaks = mocker.patch.object(
+        generate_synthetic_imzml, "_generate_isotopic_peaks", return_value=(target_masses, target_intensities)
+    )
+    mock_generate_noise_peaks = mocker.patch.object(
+        generate_synthetic_imzml,
+        "_generate_noise_peaks",
+        return_value=(np.array([900.0, 1200.0]), np.array([50.0, 75.0])),
+    )
+
+    mz_arr, int_arr = generate_synthetic_imzml.generate_centroided_spectrum(target_masses, target_intensities)
+
+    assert mz_arr.shape == int_arr.shape
+    assert len(mz_arr) == 5
+
+    mock_generate_noise_peaks.assert_called_once_with(n=1600, target_mz=target_masses, target_min_distance_mz=0.5)
+    mock_generate_isotopic_peaks.assert_called_once_with(mz_arr=target_masses, int_arr=target_intensities, n_isotopes=3)
+
+
+def test_generate_centroided_spectrum_sorting(generate_synthetic_imzml, mocker):
+    target_masses = np.array([1500.0, 1000.0, 2000.0])
+    target_intensities = np.array([200.0, 100.0, 150.0])
+
+    mocker.patch.object(
+        generate_synthetic_imzml, "_generate_isotopic_peaks", return_value=(target_masses, target_intensities)
+    )
+    mocker.patch.object(
+        generate_synthetic_imzml,
+        "_generate_noise_peaks",
+        return_value=(np.array([900.0, 1200.0]), np.array([50.0, 75.0])),
+    )
+
+    mz_arr, int_arr = generate_synthetic_imzml.generate_centroided_spectrum(target_masses, target_intensities)
+
+    assert np.all(np.diff(mz_arr) > 0)
+
+
 if __name__ == "__main__":
     pytest.main([__file__])