Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was 78202b, checked in by Frederik Heber <heber@…>, 9 years ago |
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Adding potential action to parse and save atom fragment associations.
- Made KeySet serializable.
- added documentation on save and parse atom fragments.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| 1 | /*
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| 2 | * SaveAtomFragmentsAction.def
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| 3 | *
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| 4 | * Created on: Mar 07, 2016
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include <boost/filesystem/path.hpp>
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| 10 |
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| 11 | #include "Parameters/Validators/DummyValidator.hpp"
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| 12 |
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| 13 | // i.e. there is an integer with variable name Z that can be found in
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| 14 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 15 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 16 | #define paramtypes (boost::filesystem::path)
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| 17 | #define paramtokens ("save-atom-fragments")
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| 18 | #define paramdescriptions ("path to file containing atom fragment association container to parse")
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| 19 | #define paramdefaults (PARAM_DEFAULT(""))
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| 20 | #define paramreferences (atomfragments_file)
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| 21 | #define paramvalids \
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| 22 | (DummyValidator< boost::filesystem::path >())
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| 23 |
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| 24 | #undef statetypes
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| 25 | #undef statereferences
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| 26 |
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| 27 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 28 | #define CATEGORY Potential
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| 29 | #define MENUNAME "potential"
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| 30 | #define MENUPOSITION 2
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| 31 | #define ACTIONNAME SaveAtomFragments
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| 32 | #define TOKEN "save-atom-fragments"
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| 33 |
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| 34 |
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| 35 | // finally the information stored in the ActionTrait specialization
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| 36 | #define DESCRIPTION "saves atom fragment associations present in World's container to file"
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| 37 | #undef SHORTFORM
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