source: src/Actions/MoleculeAction/VerletIntegrationAction.def@ 5e17bf

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 5e17bf was 95cfac, checked in by Frederik Heber <heber@…>, 10 years ago

Added FileSuffixValidator to all Actions where missing but appropriate.

  • also clean up some unnecessary includes.
  • Property mode set to 100644
File size: 1.7 KB
Line 
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
9#include "LinearAlgebra/Vector.hpp"
10#include <boost/filesystem/path.hpp>
11#include <vector>
12typedef std::vector<Vector> Vectors_t;
13
14#include "Parameters/Validators/DummyValidator.hpp"
15#include "Parameters/Validators/GenericValidators.hpp"
16#include "Parameters/Validators/Ops_Validator.hpp"
17
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"
20// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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")
24#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(0.1))(PARAM_DEFAULT(true))
25#define paramreferences (forcesfile)(Deltat)(FixedCenterOfMass)
26#define paramvalids \
27(DummyValidator< boost::filesystem::path >()) \
28(PositiveValidator< double >()) \
29(DummyValidator< bool >())
30
31#define statetypes (std::vector<AtomicInfo>)(std::vector<Vectors_t>)
32#define statereferences (UndoInfo)(UpdatedStep)
33
34// some defines for all the names, you may use ACTION, STATE and PARAMS
35#define CATEGORY Molecule
36#define MENUNAME "molecule"
37#define MENUPOSITION 14
38#define ACTIONNAME VerletIntegration
39#define TOKEN "verlet-integration"
40
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"
Note: See TracBrowser for help on using the repository browser.