source: src/Actions/MoleculeAction/VerletIntegrationAction.def@ dbf8c8

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since dbf8c8 was 4882d5, checked in by Frederik Heber <heber@…>, 13 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"
Note: See TracBrowser for help on using the repository browser.