Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
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_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
| Rev | Line | |
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| [2db053] | 1 | /*
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| [09eaac] | 2 | * FillSurfaceAction.def
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| [2db053] | 3 | *
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| 4 | * Created on: Mar 29, 2012
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| 5 | * Author: heber, bollerhe
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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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| [42b6de] | 9 | #include <vector>
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| 10 | #include "Atom/AtomicInfo.hpp"
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| [80ca29] | 11 | #include "Bond/BondInfo.hpp"
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| 12 | #include "types.hpp"
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| [cb7676] | 13 |
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| [649aaa] | 14 | #include "Parameters/Validators/DummyValidator.hpp"
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| [23958d] | 15 | #include "Parameters/Validators/Specific/BoxLengthValidator.hpp"
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| 16 | #include "Parameters/Validators/Specific/BoxVectorValidator.hpp"
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| [cbe40b] | 17 | #include "Parameters/Validators/Specific/VectorNotZeroValidator.hpp"
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| [649aaa] | 18 |
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| [2db053] | 19 | // i.e. there is an integer with variable name Z that can be found in
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| 20 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| [6ba9ba] | 21 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| [09eaac] | 22 | #define paramtypes (unsigned int)(double)(Vector)
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| 23 | #define paramtokens ("count")("min-distance")("Alignment-Axis")
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| 24 | #define paramdescriptions ("number of instances to be added, changed according to geometric needs")("minimum distance between added instances")("The filler molecule is rotated relative to this alignment axis")
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| 25 | #define paramdefaults (PARAM_DEFAULT(12))(PARAM_DEFAULT(1.))(NOPARAM_DEFAULT)
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| 26 | #define paramreferences (N)(mindistance)(AlignedAxis)
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| [23958d] | 27 | #define paramvalids \
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| 28 | (DummyValidator< unsigned int >()) \
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| 29 | (BoxLengthValidator()) \
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| [cbe40b] | 30 | (VectorNotZeroValidator())
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| [2db053] | 31 |
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| [80ca29] | 32 | #define statetypes (std::vector<AtomicInfo>)(std::vector<BondInfo>)(std::vector<AtomicInfo>)(std::vector<Vector>)
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| 33 | #define statereferences (clonedatoms)(clonedbonds)(movedatoms)(MovedToVector)
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| [2db053] | 34 |
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| 35 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 36 | #define CATEGORY Fill
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| 37 | #define MENUNAME "fill"
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| 38 | #define MENUPOSITION 1
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| [09eaac] | 39 | #define ACTIONNAME Surface
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| 40 | #define TOKEN "fill-surface"
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| [2db053] | 41 |
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| 42 |
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| 43 | // finally the information stored in the ActionTrait specialization
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| 44 | #define DESCRIPTION "\
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| [09eaac] | 45 | fill homogenous points on a shape's surface with instances of the selected molecule."
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| [2db053] | 46 | #undef SHORTFORM
|
|---|
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