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:
271 bytes
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| Line | |
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| 1 | % Created by MoleCuilder
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| 2 | psi: (
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| 3 | label = "unknown job"
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| 4 | jobtype = sp
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| 5 | wfn = scf
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| 6 | maxiter = 80
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| 7 | reference = rhf
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| 8 | basis = "cc-pVTZ"
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| 9 | freeze_core = yes
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| 10 | units = angstrom
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| 11 | geometry = (
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| 12 | ( O -0.506 0 0 )
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| 13 | ( H 0.253 0 0.504 )
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| 14 | ( H 0.253 0 -0.504 )
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| 15 | )
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| 16 | origin = (0.0 0.0 0.0)
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| 17 | )
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|---|
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