Changeset 1fd675 for src/Actions/WorldAction/AddEmptyBoundaryAction.cpp
- Timestamp:
- Aug 28, 2010, 12:57:56 AM (15 years ago)
- Branches:
- 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, 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
- Children:
- 966e12
- Parents:
- 53d01c
- git-author:
- Frederik Heber <heber@…> (08/26/10 21:05:34)
- git-committer:
- Frederik Heber <heber@…> (08/28/10 00:57:56)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
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src/Actions/WorldAction/AddEmptyBoundaryAction.cpp
r53d01c r1fd675 20 20 #include "Helpers/MemDebug.hpp" 21 21 22 #include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"23 #include "Actions/ActionRegistry.hpp"24 22 #include "atom.hpp" 25 23 #include "Helpers/Log.hpp" … … 33 31 using namespace std; 34 32 35 #include "UIElements/UIFactory.hpp" 36 #include "UIElements/Dialog.hpp" 37 #include "Actions/ValueStorage.hpp" 38 #include "Helpers/Assert.hpp" 33 #include "Actions/WorldAction/AddEmptyBoundaryAction.hpp" 39 34 40 const char WorldAddEmptyBoundaryAction::NAME[] = "boundary"; 41 42 WorldAddEmptyBoundaryAction::WorldAddEmptyBoundaryAction() : 43 Action(NAME) 44 {} 45 46 WorldAddEmptyBoundaryAction::~WorldAddEmptyBoundaryAction() 47 {} 48 49 void WorldAddEmptyBoundary(Vector &boundary) { 50 ValueStorage::getInstance().setCurrentValue(WorldAddEmptyBoundaryAction::NAME, boundary); 51 ActionRegistry::getInstance().getActionByName(WorldAddEmptyBoundaryAction::NAME)->call(Action::NonInteractive); 52 }; 53 54 void WorldAddEmptyBoundaryAction::getParametersfromValueStorage() 55 {}; 56 57 Dialog* WorldAddEmptyBoundaryAction::fillDialog(Dialog *dialog) { 58 ASSERT(dialog,"No Dialog given when filling action dialog"); 59 60 dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME)); 61 62 return dialog; 63 } 64 35 // and construct the stuff 36 #include "AddEmptyBoundaryAction.def" 37 #include "Action_impl_pre.hpp" 38 /** =========== define the function ====================== */ 65 39 Action::state_ptr WorldAddEmptyBoundaryAction::performCall() { 66 Vector boundary;67 40 Vector Min; 68 41 Vector Max; 69 42 int j=0; 70 43 71 ValueStorage::getInstance().queryCurrentValue(NAME, boundary); 44 // obtain information 45 getParametersfromValueStorage(); 72 46 73 47 // get maximum and minimum … … 92 66 for (int i=0;i<NDIM;i++) { 93 67 j += i+1; 94 cell_size[j] = (Max[i]-Min[i]+2.* boundary[i]);68 cell_size[j] = (Max[i]-Min[i]+2.*params.boundary[i]); 95 69 } 96 70 World::getInstance().setDomain(cell_size); … … 99 73 AtomRunner = AllAtoms.begin(); 100 74 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) 101 *(*AtomRunner) -= Min - boundary;75 *(*AtomRunner) -= Min - params.boundary; 102 76 return Action::success; 103 77 } … … 128 102 return NAME; 129 103 } 104 /** =========== end of function ====================== */
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