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Add test for issue #140 #170

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Oct 21, 2023
Merged

Add test for issue #140 #170

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70 changes: 70 additions & 0 deletions tests/pdb/sample-issue-140.pdb
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Original file line number Diff line number Diff line change
@@ -0,0 +1,70 @@
ATOM 1 N ASN F 74 -80.788 -36.561 271.030 1.00 0.00 N
ATOM 2 CA ASN F 74 -81.463 -37.265 272.115 1.00 0.00 C
ATOM 3 C ASN F 74 -82.853 -36.670 272.058 1.00 0.00 C
ATOM 4 O ASN F 74 -83.223 -35.886 272.914 1.00 0.00 O
ATOM 5 CB ASN F 74 -80.763 -36.902 273.441 1.00 0.00 C
ATOM 6 CG ASN F 74 -81.610 -37.180 274.649 1.00 0.00 C
ATOM 7 ND2 ASN F 74 -81.233 -36.593 275.781 1.00 0.00 N
ATOM 8 OD1 ASN F 74 -82.590 -37.920 274.579 1.00 0.00 O
ATOM 9 N GLY F 75 -83.585 -36.982 270.995 1.00 0.00 N
ATOM 10 CA GLY F 75 -84.925 -36.445 270.810 1.00 0.00 C
ATOM 11 C GLY F 75 -85.058 -35.130 270.025 1.00 0.00 C
ATOM 12 O GLY F 75 -86.173 -34.790 269.586 1.00 0.00 O
ATOM 13 N ARG F 76 -83.954 -34.402 269.827 1.00 0.00 N
ATOM 14 CA ARG F 76 -83.983 -33.092 269.125 1.00 0.00 C
ATOM 15 C ARG F 76 -83.290 -33.030 267.765 1.00 0.00 C
ATOM 16 O ARG F 76 -82.199 -33.582 267.607 1.00 0.00 O
ATOM 17 CB ARG F 76 -83.374 -32.012 270.024 1.00 0.00 C
ATOM 18 CG ARG F 76 -83.932 -32.040 271.426 1.00 0.00 C
ATOM 19 CD ARG F 76 -85.429 -31.796 271.406 1.00 0.00 C
ATOM 20 NE ARG F 76 -85.690 -30.368 271.285 1.00 0.00 N
ATOM 21 CZ ARG F 76 -85.827 -29.554 272.325 1.00 0.00 C
ATOM 22 NH1 ARG F 76 -85.741 -30.031 273.573 1.00 0.00 N1+
ATOM 23 NH2 ARG F 76 -86.033 -28.262 272.109 1.00 0.00 N
ATOM 24 N ALA F 77 -83.933 -32.385 266.782 1.00 0.00 N
ATOM 25 CA ALA F 77 -83.335 -32.253 265.449 1.00 0.00 C
ATOM 26 C ALA F 77 -82.242 -31.178 265.566 1.00 0.00 C
ATOM 27 O ALA F 77 -82.493 -30.063 266.018 1.00 0.00 O
ATOM 28 CB ALA F 77 -84.378 -31.852 264.398 1.00 0.00 C
ATOM 29 N CYS F 78 -81.031 -31.546 265.160 1.00 0.00 N
ATOM 30 CA CYS F 78 -79.856 -30.693 265.263 1.00 0.00 C
ATOM 31 C CYS F 78 -79.089 -30.582 263.942 1.00 0.00 C
ATOM 32 O CYS F 78 -79.167 -31.441 263.055 1.00 0.00 O
ATOM 33 CB CYS F 78 -78.844 -31.324 266.225 1.00 0.00 C
ATOM 34 SG CYS F 78 -79.249 -31.449 267.944 1.00 0.00 S
ATOM 35 N ALA F 280 -82.574 -32.552 275.912 1.00 0.00 N
ATOM 36 CA ALA F 280 -83.930 -32.746 276.428 1.00 0.00 C
ATOM 37 C ALA F 280 -84.410 -31.583 277.298 1.00 0.00 C
ATOM 38 O ALA F 280 -85.598 -31.465 277.581 1.00 0.00 O
ATOM 39 CB ALA F 280 -84.007 -34.080 277.229 1.00 0.00 C
ATOM 40 N SER F 281 -83.482 -30.731 277.721 1.00 0.00 N
ATOM 41 CA SER F 281 -83.814 -29.581 278.547 1.00 0.00 C
ATOM 42 C SER F 281 -84.023 -28.271 277.762 1.00 0.00 C
ATOM 43 O SER F 281 -84.367 -27.247 278.358 1.00 0.00 O
ATOM 44 CB SER F 281 -82.709 -29.379 279.586 1.00 0.00 C
ATOM 45 OG SER F 281 -82.621 -30.498 280.441 1.00 0.00 O
ATOM 46 N ILE F 282 -83.810 -28.297 276.444 1.00 0.00 N
ATOM 47 CA ILE F 282 -83.978 -27.109 275.582 1.00 0.00 C
ATOM 48 C ILE F 282 -85.446 -26.917 275.248 1.00 0.00 C
ATOM 49 O ILE F 282 -86.089 -27.816 274.696 1.00 0.00 O
ATOM 50 CB ILE F 282 -83.189 -27.249 274.238 1.00 0.00 C
ATOM 51 CG1 ILE F 282 -81.684 -27.234 274.521 1.00 0.00 C
ATOM 52 CG2 ILE F 282 -83.593 -26.123 273.250 1.00 0.00 C
ATOM 53 CD1 ILE F 282 -80.805 -27.538 273.307 1.00 0.00 C
ATOM 54 N PRO F 283 -85.998 -25.741 275.570 1.00 0.00 N
ATOM 55 CA PRO F 283 -87.411 -25.442 275.303 1.00 0.00 C
ATOM 56 C PRO F 283 -87.986 -25.846 273.949 1.00 0.00 C
ATOM 57 O PRO F 283 -87.255 -25.957 272.962 1.00 0.00 O
ATOM 58 CB PRO F 283 -87.529 -23.926 275.569 1.00 0.00 C
ATOM 59 CG PRO F 283 -86.084 -23.449 275.873 1.00 0.00 C
ATOM 60 CD PRO F 283 -85.364 -24.678 276.366 1.00 0.00 C
ATOM 61 N VAL F 284 -89.305 -26.083 273.955 1.00 0.00 N
ATOM 62 CA VAL F 284 -90.138 -26.461 272.802 1.00 0.00 C
ATOM 63 C VAL F 284 -89.835 -27.830 272.208 1.00 0.00 C
ATOM 64 O VAL F 284 -90.647 -28.786 272.022 1.00 0.00 O
ATOM 65 CB VAL F 284 -90.061 -25.386 271.687 1.00 0.00 C
ATOM 66 CG1 VAL F 284 -90.939 -25.775 270.488 1.00 0.00 C
ATOM 67 CG2 VAL F 284 -90.511 -24.051 272.248 1.00 0.00 C
ATOM 68 OXT VAL F 284 -88.589 -27.451 272.076 1.00 0.00 O1-
TER
END
4 changes: 4 additions & 0 deletions tests/results/sample-issue-140.dat
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3.61
9.16
12.19
7.83
1 change: 1 addition & 0 deletions tests/test_basic_regression.py
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Original file line number Diff line number Diff line change
Expand Up @@ -135,6 +135,7 @@ def compare_output(pdb, tmp_path, ref_path):


@pytest.mark.parametrize("pdb, options", [
pytest.param('sample-issue-140', [], id="sample-issue-140: no options"),
pytest.param("1FTJ-Chain-A", [], id="1FTJ-Chain-A: no options"),
pytest.param('1HPX', [], id="1HPX: no options"),
pytest.param('4DFR', [], id="4DFR: no options"),
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