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
|
Last change
on this file since 8f2f4e 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:
1.0 KB
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| 1 | REMARK created by molecuilder on Wed Jan 4 19:34:11 2012, time step 0
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| 2 | ATOM 1 O01 0non 01 0.000 0.000 0.000 0.00 0.00 O 0
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| 3 | ATOM 2 H01 0non 01 0.759 0.000 0.504 0.00 0.00 H 0
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| 4 | ATOM 3 H02 0non 01 0.759 0.000 -0.504 0.00 0.00 H 0
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| 5 | ATOM 4 O01 0non 02 2.000 0.000 0.000 0.00 0.00 O 0
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| 6 | ATOM 5 H01 0non 02 2.759 0.000 0.504 0.00 0.00 H 0
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| 7 | ATOM 6 H02 0non 02 2.759 0.000 -0.504 0.00 0.00 H 0
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| 8 | CONECT 1 2 3
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| 9 | CONECT 2 1
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| 10 | CONECT 3 1
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| 11 | CONECT 4 5 6
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| 12 | CONECT 5 4
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| 13 | CONECT 6 4
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| 14 | END
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