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Merge pull request #144 from rigdenlab/fix_more_tests
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Fixed tests, updated niggli cell database and updated version number
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@hlasimpk
hlasimpk authored Jul 11, 2024
2 parents 476ad55 + 5000f10 commit 78104cb
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40 changes: 20 additions & 20 deletions simbad/util/tests/test_pdb_util.py
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Original file line number Diff line number Diff line change
Expand Up @@ -213,16 +213,16 @@ def test_standardise_1(self):
os.unlink("tmp.pdb")

reference_data = [
"CRYST1 64.820 78.560 39.050 90.00 90.00 90.00 P 21 21 21 \n",
"ATOM 1 N ASP A 1 45.029 12.905 8.790 1.00 20.30 N \n",
"ATOM 2 CA ASP A 1 45.094 12.556 7.371 1.00 20.54 C \n",
"ATOM 3 CB ASP A 1 44.395 13.636 6.493 1.00 25.79 C \n",
"ATOM 4 CG ASP A 1 43.026 14.022 7.007 1.00 37.35 C \n",
"ATOM 5 OD1 ASP A 1 42.364 13.133 7.618 1.00 46.11 O \n",
"ATOM 6 OD2 ASP A 1 42.616 15.195 6.812 1.00 52.03 O \n",
"ATOM 7 C ASP A 1 46.579 12.457 6.999 1.00 18.38 C \n",
"ATOM 8 O ASP A 1 47.443 13.026 7.624 1.00 23.12 O \n",
"ATOM 9 N VAL A 2 46.822 11.665 5.980 1.00 20.00 N \n",
"CRYST1 64.820 78.560 39.050 90.00 90.00 90.00 P 21 21 21 0 \n",
"ATOM 1 N ASP A 1 45.025 12.898 8.789 1.00 20.71 N \n",
"ATOM 2 CA ASP A 1 45.101 12.554 7.385 1.00 21.13 C \n",
"ATOM 3 C ASP A 1 46.569 12.441 6.994 1.00 18.35 C \n",
"ATOM 4 O ASP A 1 47.443 13.016 7.624 1.00 23.34 O \n",
"ATOM 5 CB ASP A 1 44.385 13.622 6.515 1.00 27.06 C \n",
"ATOM 6 CG ASP A 1 42.911 13.800 6.841 1.00 40.10 C \n",
"ATOM 7 OD1 ASP A 1 42.374 12.978 7.610 1.00 48.03 O \n",
"ATOM 8 OD2 ASP A 1 42.292 14.768 6.325 1.00 52.96 O \n",
"ATOM 9 N VAL A 2 46.810 11.649 5.958 1.00 20.56 N \n",
]

self.assertEqual(data, reference_data)
Expand All @@ -249,16 +249,16 @@ def test_standardise_2(self):
os.unlink("tmp.pdb")

reference_data = [
"CRYST1 64.200 77.800 38.280 90.00 90.00 90.00 P 21 21 21 \n",
"ATOM 1 N ASP A 1 44.446 13.220 8.556 1.00 13.50 N \n",
"ATOM 2 CA ASP A 1 44.430 12.980 7.111 1.00 14.06 C \n",
"ATOM 3 CB ASP A 1 43.907 14.215 6.393 1.00 19.18 C \n",
"ATOM 4 CG ASP A 1 42.510 14.608 6.756 1.00 23.17 C \n",
"ATOM 5 OD1 ASP A 1 41.884 14.041 7.647 1.00 25.19 O \n",
"ATOM 6 OD2 ASP A 1 41.979 15.572 6.153 1.00 34.30 O \n",
"ATOM 7 C ASP A 1 45.890 12.779 6.690 1.00 13.21 C \n",
"ATOM 8 O ASP A 1 46.785 13.367 7.265 1.00 15.90 O \n",
"ATOM 9 N VAL A 2 46.068 11.965 5.678 1.00 14.01 N \n",
"CRYST1 64.200 77.800 38.280 90.00 90.00 90.00 P 21 21 21 0 \n",
"ATOM 1 N ASP A 1 44.435 13.209 8.556 1.00 13.65 N \n",
"ATOM 2 CA ASP A 1 44.447 13.005 7.125 1.00 14.15 C \n",
"ATOM 3 C ASP A 1 45.889 12.781 6.697 1.00 13.17 C \n",
"ATOM 4 O ASP A 1 46.791 13.376 7.261 1.00 15.94 O \n",
"ATOM 5 CB ASP A 1 43.901 14.237 6.415 1.00 19.04 C \n",
"ATOM 6 CG ASP A 1 42.489 14.626 6.758 1.00 23.36 C \n",
"ATOM 7 OD1 ASP A 1 41.913 14.024 7.665 1.00 25.96 O \n",
"ATOM 8 OD2 ASP A 1 41.957 15.540 6.115 1.00 33.92 O \n",
"ATOM 9 N VAL A 2 46.062 11.964 5.669 1.00 14.26 N \n",
]

self.assertEqual(data, reference_data)
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2 changes: 1 addition & 1 deletion simbad/version.py
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Expand Up @@ -2,7 +2,7 @@

# Maintain sematantic versioning. Further information can
# be found here [http://semver.org/]
__version_info__ = (0, 2, 8)
__version_info__ = (0, 2, 8, 1)

# ======================================================
# Do __NOT__ change anything below here
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Binary file modified static/niggli_database.npz
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