Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
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
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fixes
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
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
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
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| 1 | /*
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| 2 | * StoreSaturatedFragmentAction.def
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| 3 | *
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| 4 | * Created on: Feb 26, 2013
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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 <string>
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| 10 | #include <vector>
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| 11 |
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| 12 | #include "Parameters/Validators/DummyValidator.hpp"
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| 13 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 14 | #include "Parameters/Validators/Specific/ParserTypeValidator.hpp"
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| 15 |
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| 16 | // i.e. there is an integer with variable name Z that can be found in
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| 17 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 18 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 19 | #define paramtypes (std::string)(bool)(std::vector<std::string>)
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| 20 | #define paramtokens ("store-saturated-fragment")("DoSaturate")("output-types")
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| 21 | #define paramdescriptions ("name of fragment file")("do saturate dangling bonds with hydrogen")("type(s) of parsers that output fragment config files")
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| 22 | #define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(true))(NOPARAM_DEFAULT)
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| 23 | #define paramreferences (prefix)(DoSaturation)(types)
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| 24 | #define paramvalids \
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| 25 | (DummyValidator< std::string >()) \
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| 26 | (DummyValidator< bool >()) \
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| 27 | (STLVectorValidator< std::vector<std::string> >(1, 10, ParserTypeValidator()))
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| 28 |
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| 29 | #undef statetypes
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| 30 | #undef statereferences
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| 31 |
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| 32 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 33 | #define CATEGORY Fragmentation
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| 34 | #define MENUNAME "fragmentation"
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| 35 | #define MENUPOSITION 4
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| 36 | #define ACTIONNAME StoreSaturatedFragment
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| 37 | #define TOKEN "store-saturated-fragment"
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| 38 |
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| 39 |
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| 40 | // finally the information stored in the ActionTrait specialization
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| 41 | #define DESCRIPTION "store all selected atoms as a single fragment with dangling bonds satured by hydrogen"
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| 42 | #undef SHORTFORM
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