Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since d24ef58 was c0e28c, checked in by Frederik Heber <heber@…>, 13 years ago |
|
FIX: One could not load another pdb file due to local ids messing up.
- We enhanced FormatParser_common now contains two maps to go from local to
global and back again. Thi is necessary, as ids in a file only make sense
within that file. We added the following functions: resetIdAssociations(),
associateLocaltoGlobalId(), getGlobalId(), getLocalId().
- adapted TremoloParser and PdbParser because they are the only formats that
also contain bond information and where the associations are needed to
translate the local connections into global ones.
- removed SerialSet entirely from PdbParser, is replaced by new construct,
in similar manner AtomIdMap for TremoloParser.
- TEST: Added regression tests for all Parser to check for loading twice the
same file.
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Property mode
set to
100644
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File size:
183 bytes
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| 1 | # ATOMDATA Id type x=3 neighbors=4
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| 2 | 1 O 0 0 0 2 3 0 0
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| 3 | 2 H 0.759 0 0.504 1 0 0 0
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| 4 | 3 H 0.759 0 -0.504 1 0 0 0
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| 5 | 4 O 2 0 0 5 6 0 0
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| 6 | 5 H 2.759 0 0.504 4 0 0 0
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| 7 | 6 H 2.759 0 -0.504 4 0 0 0
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