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
Example_ManyWaysToTranslateAtom
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
TremoloParser_MultipleTimesteps
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Last change
on this file since 220d2c was 05e2ed, checked in by Frederik Heber <heber@…>, 12 years ago |
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FIX: TremoloParser did not load/save imprData or torsion correctly.
- this error was introduced when incorporating local-global-maps and
conversions where this was not correctly done for the improper and torsion
string:
- conversion from local to global on load was present but went over all
atoms, not just newly parsed ones. adapt.. now gets atom vector as param.
- save did no global-local conversion. For this we generalized
adaptIdDependentDataString() to get a function pointer converting ids.
- TEST: We added a new regression test on this matter where a .data file with
impropers is loaded and stored.
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1.7 MB
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