ForceAnnealing_oldresults
IndependentFragmentGrids_IntegrationTest
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Last change
on this file since effdea was 8b886f, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added ChangeBondAngleAction that changes the bond angle while keeping the distance.
- also added regression tests with undo/redo.
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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 | * ChangeBondAngleAction.def
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| 3 | *
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| 4 | * Created on: Nov 14, 2012
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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/Specific/RotationAngleValidator.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 (double)
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| 16 | #define paramtokens ("change-bond-angle")
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| 17 | #define paramdescriptions ("new bond angle in degree")
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| 18 | #define paramdefaults (NOPARAM_DEFAULT)
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| 19 | #define paramreferences (bondangle)
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| 20 | #define paramvalids \
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| 21 | (RotationAngleValidator())
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| 22 |
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| 23 | #define statetypes (atomId_t)(atomId_t)(Vector)(Vector)(Vector)(Vector)
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| 24 | #define statereferences (firstId)(secondId)(firstOldPosition)(secondOldPosition)(firstNewPosition)(secondNewPosition)
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| 25 |
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| 26 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 27 | #define CATEGORY Molecule
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| 28 | #define MENUNAME "molecule"
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| 29 | #define MENUPOSITION 11
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| 30 | #define ACTIONNAME ChangeBondAngle
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| 31 | #define TOKEN "change-bond-angle"
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| 32 |
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| 33 |
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| 34 | // finally the information stored in the ActionTrait specialization
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| 35 | #define DESCRIPTION "changes symmetrically the positions of the two outer ones of three linearly bonded atoms such that the angle in between matches the desired one"
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| 36 | #undef SHORTFORM
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