AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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| [1fd675] | 1 | /*
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| 2 | * RotateToPrincipalAxisSystemAction.def
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| 3 | *
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| 4 | * Created on: Aug 26, 2010
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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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| [536b13] | 9 | #include <vector>
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| 10 |
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| [24fbf3] | 11 | #include "Actions/Values.hpp"
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| [536b13] | 12 | #include "Atom/AtomicInfo.hpp"
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| [1fd675] | 13 | #include "LinearAlgebra/Vector.hpp"
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| [24fbf3] | 14 |
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| [7a1e7d] | 15 | #include "Parameters/Validators/Specific/VectorNotZeroValidator.hpp"
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| [649aaa] | 16 |
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| [1fd675] | 17 | // i.e. there is an integer with variable name Z that can be found in
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| 18 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| [6ba9ba] | 19 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| [1fd675] | 20 | #define paramtypes (Vector)
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| [967b3c] | 21 | #define paramtokens ("rotate-to-principal-axis-system")
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| [e4afb4] | 22 | #define paramdescriptions ("vector to which to align the biggest eigenvector with")
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| 23 | #undef paramdefaults
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| [1fd675] | 24 | #define paramreferences (Axis)
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| [23958d] | 25 | #define paramvalids \
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| [7a1e7d] | 26 | (VectorNotZeroValidator())
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| [1fd675] | 27 |
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| [536b13] | 28 | #define statetypes (std::vector<AtomicInfo>)
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| 29 | #define statereferences (undoinfo)
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| [1fd675] | 30 |
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| 31 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 32 | #define CATEGORY Molecule
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| [052bfd8] | 33 | #define MENUNAME "molecule"
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| 34 | #define MENUPOSITION 9
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| [1fd675] | 35 | #define ACTIONNAME RotateToPrincipalAxisSystem
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| [967b3c] | 36 | #define TOKEN "rotate-to-principal-axis-system"
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| [1fd675] | 37 |
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| [24fbf3] | 38 |
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| 39 | // finally the information stored in the ActionTrait specialization
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| 40 | #define DESCRIPTION "calculate the principal axis system of the specified molecule and rotate specified axis to align with main axis"
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| 41 | #define SHORTFORM "m"
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