source: src/Actions/MoleculeAction/VerletIntegrationAction.def@ 4882d5

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Last change on this file since 4882d5 was 4882d5, checked in by Frederik Heber <heber@…>, 12 years ago

Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix.

  • atom::VelocityVerletUpdate() now works on the forces stored in AtomicForces.
  • ThermoStatContainer::getActive() getter for the currently active thermostat.
  • VerletForceIntegration::operator() split up into several smaller functions.
  • 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
9class MoleculeListClass;
10
11#include "Parameters/Validators/DummyValidator.hpp"
12#include "Parameters/Validators/GenericValidators.hpp"
13#include "Parameters/Validators/Ops_Validator.hpp"
14#include "Parameters/Validators/Specific/FilePresentValidator.hpp"
15
16// i.e. there is an integer with variable name Z that can be found in
17// ValueStorage by the token "Z" -> first column: int, Z, "Z"
18// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
19#define paramtypes (boost::filesystem::path)(double)(unsigned int)(bool)
20#define paramtokens ("forces-file")("deltat")("MDSteps")("keep-fixed-CenterOfMass")
21#define paramdescriptions ("file containing")("time step width")("number of MDSteps to integrate")("whether forces and velocities shall be corrected such that center of mass remains at rest")
22#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)
23#define paramreferences (forcesfile)(Deltat)(MDSteps)(FixedCenterOfMass)
24#define paramvalids \
25(DummyValidator< boost::filesystem::path >()) \
26(PositiveValidator< double >()) \
27(NotZeroValidator< unsigned int >()) \
28(DummyValidator< bool >())
29
30#undef statetypes
31#undef statereferences
32
33// some defines for all the names, you may use ACTION, STATE and PARAMS
34#define CATEGORY Molecule
35#define MENUNAME "molecule"
36#define MENUPOSITION 14
37#define ACTIONNAME VerletIntegration
38#define TOKEN "verlet-integration"
39
40
41// finally the information stored in the ActionTrait specialization
42#define DESCRIPTION "perform verlet integration of a given force file"
43#define SHORTFORM "P"
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