source: src/Actions/WorldAction/AddEmptyBoundaryAction.cpp@ 55240c4

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
Last change on this file since 55240c4 was e6317b, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Broken: Merge commit 'Gitosis/stable' into stable

Conflicts:

molecuilder/src/Actions/AnalysisAction/PairCorrelationToPointAction.cpp
molecuilder/src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp
molecuilder/src/Makefile.am

  • Property mode set to 100644
File size: 2.8 KB
Line 
1/*
2 * AddEmptyBoundaryAction.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
11#include "atom.hpp"
12#include "log.hpp"
13#include "vector.hpp"
14#include "World.hpp"
15
16#include <iostream>
17#include <string>
18#include <vector>
19
20using namespace std;
21
22#include "UIElements/UIFactory.hpp"
23#include "UIElements/Dialog.hpp"
24#include "Actions/MapOfActions.hpp"
25#include "Helpers/Assert.hpp"
26
27const char WorldAddEmptyBoundaryAction::NAME[] = "boundary";
28
29WorldAddEmptyBoundaryAction::WorldAddEmptyBoundaryAction() :
30 Action(NAME)
31{}
32
33WorldAddEmptyBoundaryAction::~WorldAddEmptyBoundaryAction()
34{}
35
36Action::state_ptr WorldAddEmptyBoundaryAction::performCall() {
37 Dialog *dialog = UIFactory::getInstance().makeDialog();
38 Vector boundary;
39 Vector Min;
40 Vector Max;
41 int j=0;
42
43 dialog->queryVector(NAME, &boundary, World::getInstance().getDomain(), false, MapOfActions::getInstance().getDescription(NAME));
44
45 if(dialog->display()) {
46 // get maximum and minimum
47 vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
48 ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
49 vector<atom *>::iterator AtomRunner = AllAtoms.begin();
50 Min = (*AtomRunner)->x;
51 Max = (*AtomRunner)->x;
52 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
53 for (int i=0;i<NDIM;i++) {
54 if ((*AtomRunner)->x[i] > Max[i])
55 Max[i] = (*AtomRunner)->x[i];
56 if ((*AtomRunner)->x[i] < Min[i])
57 Min[i] = (*AtomRunner)->x[i];
58 }
59 }
60 // set new box size
61 double * const cell_size = World::getInstance().getDomain();
62 for (j=0;j<6;j++)
63 cell_size[j] = 0.;
64 j=-1;
65 for (int i=0;i<NDIM;i++) {
66 j += i+1;
67 cell_size[j] = (Max[i]-Min[i]+2.*boundary[i]);
68 }
69 // translate all atoms, such that Min is aty (0,0,0)
70 AtomRunner = AllAtoms.begin();
71 for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
72 (*AtomRunner)->x -= Min - boundary;
73 delete dialog;
74 return Action::success;
75 } else {
76 delete dialog;
77 return Action::failure;
78 }
79}
80
81Action::state_ptr WorldAddEmptyBoundaryAction::performUndo(Action::state_ptr _state) {
82// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
83
84 return Action::failure;
85// string newName = state->mol->getName();
86// state->mol->setName(state->lastName);
87//
88// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
89}
90
91Action::state_ptr WorldAddEmptyBoundaryAction::performRedo(Action::state_ptr _state){
92 return Action::failure;
93}
94
95bool WorldAddEmptyBoundaryAction::canUndo() {
96 return false;
97}
98
99bool WorldAddEmptyBoundaryAction::shouldUndo() {
100 return false;
101}
102
103const string WorldAddEmptyBoundaryAction::getName() {
104 return NAME;
105}
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