Fix_BoundInBox_CenterInBox_MoleculeActions
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Last change
on this file since 25d9d9 was 25d9d9, checked in by Frederik Heber <heber@…>, 10 years ago |
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FIX: CenterInBox and BoundInBox are actions acting on molecules, not world.
- just stumbled over this when realizing that center-in-box does not center all
selected atoms within the box but each of the currently present molecules
individually.
- this is also changed to act only on selected molecules.
- TEST: extended regression test to only test centering and bounding of some
molecules (and not only all).
- TESTFIX: needed to change regression tests on all molecules to prepend action
with select-all-molecules.
- Needed to renamed python action in boxmaker.py.in.
- DOCU: Corrected description in userguide.
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Property mode
set to
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File size:
1.1 KB
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| 1 | /*
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| 2 | * BoundInBoxAction.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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| 9 | #include <boost/shared_ptr.hpp>
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| 10 | #include "LinearAlgebra/Vector.hpp"
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| 11 |
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| 12 |
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| 13 | #include "Parameters/Validators/DummyValidator.hpp"
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| 14 |
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| 15 | // i.e. there is an integer with variable name Z that can be found in
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| 16 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 17 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 18 | #undef paramtypes
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| 19 | #undef paramtokens
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| 20 | #undef paramdescriptions
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| 21 | #undef paramdefaults
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| 22 | #undef paramreferences
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| 23 | #undef paramvalids
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| 24 |
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| 25 | #define statetypes (std::vector< boost::shared_ptr<Vector> >)
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| 26 | #define statereferences (OldPositions)
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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 2
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| 32 | #define ACTIONNAME BoundInBox
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| 33 | #define TOKEN "bound-in-box"
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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 "bound each selected molecule in the domain"
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| 38 | #undef SHORTFORM
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