Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 3c9ac3 was 987145, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added four GeometryActions to convert atom positions into vectors.
- added reverse switch to distance and plane to vector Actions.
- InputToVector has coordinates to differentiate from position option. This
eases use with CommandLineParser where option names need to be unique.
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-
Property mode
set to
100644
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File size:
1.4 KB
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| 1 | /*
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| 2 | * GeometryInputToVectorAction.cpp
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| 3 | *
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| 4 | * Created on: Mar 28, 2017
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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 "Parameters/Validators/Specific/GeometryNameValidator.hpp"
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| 10 | #include "Parameters/Validators/DummyValidator.hpp"
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| 11 |
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| 12 | // i.e. there is an integer with variable name Z that can be found in
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| 13 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 14 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 15 | //#define paramtypes (const element *)(BoxVector) TODO: use a validator
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| 16 | #define paramtypes (std::string)(Vector)
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| 17 | #define paramtokens ("input-to-vector")("coordinates")
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| 18 | #define paramdescriptions ("name for geometry object for reference as vector")("vector coordinates")
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| 19 | #define paramreferences (name)(vec)
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| 20 | #define paramdefaults (NOPARAM_DEFAULT())(NOPARAM_DEFAULT())
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| 21 | #define paramvalids \
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| 22 | (GeometryNameValidator()) \
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| 23 | (DummyValidator<Vector>())
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| 24 |
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| 25 | #undef statetypes
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| 26 | #undef statereferences
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| 27 |
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| 28 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 29 | #define CATEGORY Geometry
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| 30 | #define MENUNAME "geometry"
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| 31 | #define MENUPOSITION 1
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| 32 | #define ACTIONNAME InputToVector
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| 33 | #define TOKEN "input-to-vector"
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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 "stores the given vector as a named geometry object"
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| 37 | #undef SHORTFORM
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