Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was 9dba5f, checked in by Frederik Heber <heber@…>, 15 years ago |
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PdbParser can now load and save multiple time steps.
- WARNING: Molecules are not yet updated, it only works on simple test.
- TEST: Parser/Pdb regression test on loading/storing multiple steps added.
- PdbAtomInfoContainer:
- private static knownDataKeys map from enum to strings, filled in cstor when
empty by fillknownDataKeys() and cleared by befriended PdbParser's dstor.
- operator << to easily print container.
- getter function getDataKey.
- PdbKey:
- Pdbparser:
- extended load() and added verbosity.
- readAtomDataLine() can parse trajectories into present atoms.
- extended save() and added verbosity.
- new helper functions getAtomToParse() and readPdbAtomInfoContainer().
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-
Property mode
set to
100644
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File size:
312 bytes
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| 1 | REMARK created by molecuilder on Thu Feb 10 22:19:37 2011, time step 0
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| 2 | ATOM 1 H01 0pre b1 10.000 10.000 10.000 1.00 1.00 H 0
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| 3 | END
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| 4 | REMARK created by molecuilder on Thu Feb 10 22:19:37 2011, time step 1
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| 5 | ATOM 1 H01 0pre b1 11.000 10.000 10.000 1.00 1.00 H 0
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| 6 | END
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