../
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AnalyseFragmentationResultsAction.cpp
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32.2 KB
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564f17
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4 years
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frederik.heber |
Extended HomologyContainer::value_t by fragment energy.
- renamed …
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AnalyseFragmentationResultsAction.def
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1.5 KB
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d203350
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9 years
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FrederikHeber |
Removed parsing and saving of fragment results in …
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AnalyseFragmentationResultsAction.hpp
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434 bytes
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a3427f
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13 years
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FrederikHeber |
Split FragmentationAutomationAction into calculation and analysis.
- …
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ClearFragmentationResultsAction.cpp
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2.3 KB
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9eb71b3
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8 years
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frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
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ClearFragmentationResultsAction.def
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981 bytes
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95cfac
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11 years
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FrederikHeber |
Added FileSuffixValidator to all Actions where missing but …
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ClearFragmentationResultsAction.hpp
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425 bytes
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16893f
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12 years
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FrederikHeber |
Added ClearFragmentationResultsAction.
- As we retain summed results …
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ClearFragmentationStateAction.cpp
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2.3 KB
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addb51
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5 years
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frederik.heber |
Add action to clear fragmentation state.
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ClearFragmentationStateAction.def
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999 bytes
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addb51
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5 years
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frederik.heber |
Add action to clear fragmentation state.
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ClearFragmentationStateAction.hpp
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415 bytes
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addb51
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5 years
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frederik.heber |
Add action to clear fragmentation state.
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EvaluateStabilityAction.cpp
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3.6 KB
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999eaf
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4 years
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frederik.heber |
Added EvaluateStabilityAction to estimate a molecule's stability.
- …
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EvaluateStabilityAction.def
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1.3 KB
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999eaf
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4 years
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frederik.heber |
Added EvaluateStabilityAction to estimate a molecule's stability.
- …
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EvaluateStabilityAction.hpp
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385 bytes
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999eaf
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4 years
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frederik.heber |
Added EvaluateStabilityAction to estimate a molecule's stability.
- …
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FragmentationAction.cpp
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19.1 KB
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9eb71b3
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8 years
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frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
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FragmentationAction.def
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3.0 KB
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f4b6bc9
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8 years
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frederik.heber |
Query::handle() no longer returns bool but has internal result flag.
…
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FragmentationAction.hpp
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364 bytes
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56f73b
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15 years
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FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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FragmentationAutomationAction.cpp
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21.2 KB
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6294b6
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2 months
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frederik.heber |
MPQCJob mutes output on verbosity level 0 and unmutes else.
- we …
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FragmentationAutomationAction.def
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3.2 KB
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4c6f0d
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8 years
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frederik.heber |
FIX: server-port was invalid.
- now, we use empty string as param …
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FragmentationAutomationAction.hpp
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416 bytes
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c09f94
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11 years
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FrederikHeber |
Transformed FragmentationAutomationAction into a Process.
- Removed …
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MolecularDynamicsAction.cpp
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5.0 KB
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9eb71b3
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8 years
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frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
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MolecularDynamicsAction.def
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1.5 KB
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553c54
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11 years
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FrederikHeber |
Added option keep-bondgraph to MolecularDynamicsAction and …
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MolecularDynamicsAction.hpp
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395 bytes
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f47e00b
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11 years
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FrederikHeber |
FIX: SubgraphDissectionAction is now a MakroAction, fixed …
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ParseFragmentJobsAction.cpp
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2.8 KB
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9eb71b3
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8 years
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frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
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ParseFragmentJobsAction.def
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1.8 KB
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bae7bc
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13 years
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FrederikHeber |
Outsourced parsing of fragment files into ParseFragmentJobsAction from …
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ParseFragmentJobsAction.hpp
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385 bytes
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bae7bc
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13 years
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FrederikHeber |
Outsourced parsing of fragment files into ParseFragmentJobsAction from …
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ParseFragmentResultsAction.cpp
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5.5 KB
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d86d97
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8 years
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frederik.heber |
FIX: FragmentResultsContainer is no longer purged during run.
- so …
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ParseFragmentResultsAction.def
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1.3 KB
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73a5f7
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9 years
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FrederikHeber |
Added parsing and saving of fragment results container state.
- TEST: …
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ParseFragmentResultsAction.hpp
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400 bytes
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73a5f7
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9 years
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FrederikHeber |
Added parsing and saving of fragment results container state.
- TEST: …
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SaveFragmentResultsAction.cpp
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3.6 KB
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9eb71b3
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8 years
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frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
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SaveFragmentResultsAction.def
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1.3 KB
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73a5f7
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9 years
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FrederikHeber |
Added parsing and saving of fragment results container state.
- TEST: …
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SaveFragmentResultsAction.hpp
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395 bytes
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73a5f7
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9 years
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FrederikHeber |
Added parsing and saving of fragment results container state.
- TEST: …
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StoreSaturatedFragmentAction.cpp
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3.9 KB
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26062f
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5 years
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frederik.heber |
StoreSaturatedFragmentAction may now export to FragmentQueue as well.
…
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StoreSaturatedFragmentAction.def
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2.1 KB
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26062f
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5 years
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frederik.heber |
StoreSaturatedFragmentAction may now export to FragmentQueue as well.
…
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StoreSaturatedFragmentAction.hpp
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410 bytes
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5589e7e
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13 years
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FrederikHeber |
Added StoreSaturatedFragmentAction to save a set of atoms satured with …
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StructuralOptimizationAction.cpp
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5.1 KB
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efd020
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8 years
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frederik.heber |
Readded step-world-time to StructuralOptimization.
- adapted …
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StructuralOptimizationAction.def
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1.5 KB
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553c54
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11 years
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FrederikHeber |
Added option keep-bondgraph to MolecularDynamicsAction and …
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StructuralOptimizationAction.hpp
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420 bytes
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e5f61ba
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11 years
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FrederikHeber |
Added MakroAction StructureOptimizationAction.
- performs similarly …
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