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../
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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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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.cpp
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4.5 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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StoreSaturatedFragmentAction.hpp
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410 bytes
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5589e7e
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12 years
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FrederikHeber |
Added StoreSaturatedFragmentAction to save a set of atoms satured with …
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StoreSaturatedFragmentAction.def
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1.7 KB
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ac9ca4
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12 years
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FrederikHeber |
FragmentAction creates FragmentJobs if no output-types are given.
- …
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StoreSaturatedFragmentAction.cpp
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3.4 KB
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98a293b
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11 years
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FrederikHeber |
SaturatedFragment can deal with a global saturation position map.
- …
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ParseFragmentJobsAction.hpp
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385 bytes
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bae7bc
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12 years
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FrederikHeber |
Outsourced parsing of fragment files into ParseFragmentJobsAction from …
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ParseFragmentJobsAction.def
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1.8 KB
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bae7bc
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12 years
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FrederikHeber |
Outsourced parsing of fragment files into ParseFragmentJobsAction from …
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ParseFragmentJobsAction.cpp
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2.8 KB
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26b4d62
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11 years
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FrederikHeber |
All Actions now give correct failure status via STATUS() macro.
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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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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.cpp
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4.5 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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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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FragmentationAutomationAction.def
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2.7 KB
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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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FragmentationAutomationAction.cpp
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13.3 KB
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07ecc5
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11 years
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FrederikHeber |
FIX: FragmentationAutomationAction did not fail correctly with …
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FragmentationAction.hpp
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364 bytes
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56f73b
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14 years
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FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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FragmentationAction.def
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2.7 KB
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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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FragmentationAction.cpp
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16.1 KB
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5d5550
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11 years
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FrederikHeber |
FragmentationAction now compiles global saturation positions information.
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ClearFragmentationResultsAction.hpp
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425 bytes
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16893f
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11 years
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FrederikHeber |
Added ClearFragmentationResultsAction.
- As we retain summed results …
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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.cpp
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2.3 KB
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26b4d62
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11 years
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FrederikHeber |
All Actions now give correct failure status via STATUS() macro.
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AnalyseFragmentationResultsAction.hpp
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434 bytes
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a3427f
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12 years
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FrederikHeber |
Split FragmentationAutomationAction into calculation and analysis.
- …
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AnalyseFragmentationResultsAction.def
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1.5 KB
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5eaa23
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11 years
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FrederikHeber |
Added sensible default values to MolecularDynamics sequence of Actions.
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AnalyseFragmentationResultsAction.cpp
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26.6 KB
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18ed8c
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11 years
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FrederikHeber |
All HAVE_VMG also check for HAVE_JOBMARKET.
- right now VMG is not …
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