source: src/Actions/MoleculeAction/VerletIntegrationAction.def@ 553c54

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Last change on this file since 553c54 was 1e45f1f, checked in by Frederik Heber <heber@…>, 11 years ago

Extended VerletIntegrationAction wirth Undo/Redo.

  • using new UndoRedoHelpers for this.
  • VerletForceIntegration::operator() does not return bool anymore, check for empty atom set is done in Action.
  • TESTFIX: Removed XFAIl from regression tests verlet-integration.
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[1fd675]1/*
2 * VerletIntegrationAction.def
3 *
4 * Created on: Aug 26, 2010
5 * Author: heber
6 */
7
8// all includes and forward declarations necessary for non-integral types below
[1e45f1f]9#include "LinearAlgebra/Vector.hpp"
10#include <vector>
11typedef std::vector<Vector> Vectors_t;
[1fd675]12
[649aaa]13#include "Parameters/Validators/DummyValidator.hpp"
[23958d]14#include "Parameters/Validators/GenericValidators.hpp"
[4882d5]15#include "Parameters/Validators/Ops_Validator.hpp"
[23958d]16#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
[649aaa]17
[1fd675]18// i.e. there is an integer with variable name Z that can be found in
19// ValueStorage by the token "Z" -> first column: int, Z, "Z"
[6ba9ba]20// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
[bcb593]21#define paramtypes (boost::filesystem::path)(double)(bool)
22#define paramtokens ("forces-file")("deltat")("keep-fixed-CenterOfMass")
23#define paramdescriptions ("file containing")("time step width")("whether forces and velocities shall be corrected such that center of mass remains at rest")
[5eaa23]24#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(PARAM_DEFAULT(true))
[bcb593]25#define paramreferences (forcesfile)(Deltat)(FixedCenterOfMass)
[23958d]26#define paramvalids \
[4882d5]27(DummyValidator< boost::filesystem::path >()) \
[23958d]28(PositiveValidator< double >()) \
29(DummyValidator< bool >())
[1fd675]30
[1e45f1f]31#define statetypes (std::vector<AtomicInfo>)(std::vector<Vectors_t>)
32#define statereferences (UndoInfo)(UpdatedStep)
[1fd675]33
34// some defines for all the names, you may use ACTION, STATE and PARAMS
35#define CATEGORY Molecule
[052bfd8]36#define MENUNAME "molecule"
37#define MENUPOSITION 14
[1fd675]38#define ACTIONNAME VerletIntegration
[967b3c]39#define TOKEN "verlet-integration"
[1fd675]40
[24fbf3]41
42// finally the information stored in the ActionTrait specialization
43#define DESCRIPTION "perform verlet integration of a given force file"
44#define SHORTFORM "P"
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