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Improve MolecularContainer.top_up_conformations

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Top up from all conformations, not just first.

Fixes https://github.com/jensengroup/propka/issues/147
This commit is contained in:
Thomas Holder
2023-09-17 15:19:25 +02:00
parent fd7b155171
commit 7d78acac6e
8 changed files with 220 additions and 5 deletions
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19
tests/pdb/conf-alt-AB.pdb Normal file
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ATOM 1 N GLY 1 2.037 -0.982 0.836 1.00 0.00 N
ATOM 2 CA GLY 1 3.462 -0.865 0.540 1.00 0.00 C
ATOM 3 C GLY 1 4.291 -1.573 1.584 1.00 0.00 C
ATOM 4 O GLY 1 3.777 -2.158 2.541 1.00 0.00 O
ATOM 5 N SER 2 5.576 -1.566 1.473 1.00 0.00 N
ATOM 6 CA ASER 2 6.377 -2.251 2.483 1.00 0.00 C
ATOM 7 CA BSER 2 6.377 -2.251 2.483 1.00 0.00 C
ATOM 8 C SER 2 7.852 -2.130 2.177 1.00 0.00 C
ATOM 9 O SER 2 8.265 -1.521 1.190 1.00 0.00 O
ATOM 10 CB ASER 2 5.943 -3.732 2.620 1.00 0.00 C
ATOM 11 CB BSER 2 5.943 -3.732 2.620 1.00 0.00 C
ATOM 12 OG ASER 2 6.285 -4.520 1.474 1.00 0.00 O
ATOM 13 OG BSER 2 6.994 -4.577 3.101 1.00 0.00 O
ATOM 14 N GLY 3 8.703 -2.681 2.974 1.00 0.00 N
ATOM 15 CA GLY 3 10.128 -2.564 2.677 1.00 0.00 C
ATOM 16 C GLY 3 10.957 -3.272 3.721 1.00 0.00 C
ATOM 17 O GLY 3 10.444 -3.857 4.678 1.00 0.00 O
TER
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