Action_Thermostats
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
EmpiricalPotential_contain_HomologyGraph_documentation
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 8f2f4e was 9dba5f, checked in by Frederik Heber <heber@…>, 14 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:
286 bytes
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| Line | |
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| 1 | REMARK created by molecuilder on Fri Aug 27 12:18:33 2010
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| 2 | ATOM 1 H01 pre b 0 10.0 10.0 10.0 1.0 1.0 0 H 0
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| 3 | END
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| 4 | REMARK created by molecuilder on Fri Aug 27 12:18:33 2010
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| 5 | ATOM 1 H01 pre b 0 11.0 10.0 10.0 1.0 1.0 0 H 0
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| 6 | END
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|---|
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