Candidate_v1.7.0
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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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