Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
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Last change
on this file since 5e17bf was 788dce, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Added RotateAroundBondAction.
- TESTS: added regression test.
- DOCU: added explanation to userguide.
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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 | * StretchBondAction.def
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| 3 | *
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| 4 | * Created on: Mar 22, 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 |
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| 10 | #include "Parameters/Validators/DummyValidator.hpp"
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| 11 | #include "Parameters/Validators/Specific/RotationAngleValidator.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 (double)(bool)
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| 17 | #define paramtokens ("rotate-around-bond")("bondside")
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| 18 | #define paramdescriptions ("relative angle to rotate about")("which side of the bond to rotate")
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| 19 | #define paramdefaults (NOPARAM_DEFAULT)(PARAM_DEFAULT(1))
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| 20 | #define paramreferences (angle)(bondside)
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| 21 | #define paramvalids \
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| 22 | (RotationAngleValidator()) \
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| 23 | (DummyValidator<bool>())
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| 24 |
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| 25 | #define statetypes (std::vector<AtomicInfo>)(const Vector)(const Vector)(molecule *)
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| 26 | #define statereferences (UndoInfo)(OffsetVector)(NormalVector)(mol)
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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 Molecule
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| 30 | #define MENUNAME "molecule"
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| 31 | #define MENUPOSITION 11
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| 32 | #define ACTIONNAME RotateAroundBond
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| 33 | #define TOKEN "rotate-around-bond"
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| 34 |
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| 35 |
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| 36 | // finally the information stored in the ActionTrait specialization
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| 37 | #define DESCRIPTION "rotate a part of a molecule around a specified bond by a given relative angle"
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| 38 | #undef SHORTFORM
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