source: src/Actions/WorldAction/AddEmptyBoundaryAction.cpp@ 3b7dfb

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 3b7dfb was afd9f3, checked in by Frederik Heber <heber@…>, 15 years ago

converted AddEmptyBoundaryAction to new createDialog().

  • Property mode set to 100644
File size: 2.7 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 "UIElements/ValueStorage.hpp"
25#include "Helpers/Assert.hpp"
26
27const char WorldAddEmptyBoundaryAction::NAME[] = "boundary";
28
29WorldAddEmptyBoundaryAction::WorldAddEmptyBoundaryAction() :
30 Action(NAME)
31{}
32
33WorldAddEmptyBoundaryAction::~WorldAddEmptyBoundaryAction()
34{}
35
36Dialog* WorldAddEmptyBoundaryAction::createDialog() {
37 Dialog *dialog = UIFactory::getInstance().makeDialog();
38
39 dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
40
41 return dialog;
42}
43
44Action::state_ptr WorldAddEmptyBoundaryAction::performCall() {
45 Vector boundary;
46 Vector Min;
47 Vector Max;
48 int j=0;
49
50 ValueStorage::getInstance().queryCurrentValue(NAME, boundary);
51
52 // get maximum and minimum
53 vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
54 ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
55 vector<atom *>::iterator AtomRunner = AllAtoms.begin();
56 Min = (*AtomRunner)->x;
57 Max = (*AtomRunner)->x;
58 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
59 for (int i=0;i<NDIM;i++) {
60 if ((*AtomRunner)->x[i] > Max[i])
61 Max[i] = (*AtomRunner)->x[i];
62 if ((*AtomRunner)->x[i] < Min[i])
63 Min[i] = (*AtomRunner)->x[i];
64 }
65 }
66 // set new box size
67 double * const cell_size = new double[6];
68 for (j=0;j<6;j++)
69 cell_size[j] = 0.;
70 j=-1;
71 for (int i=0;i<NDIM;i++) {
72 j += i+1;
73 cell_size[j] = (Max[i]-Min[i]+2.*boundary[i]);
74 }
75 World::getInstance().setDomain(cell_size);
76 delete[] cell_size;
77 // translate all atoms, such that Min is aty (0,0,0)
78 AtomRunner = AllAtoms.begin();
79 for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
80 (*AtomRunner)->x -= Min - boundary;
81 return Action::success;
82}
83
84Action::state_ptr WorldAddEmptyBoundaryAction::performUndo(Action::state_ptr _state) {
85// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
86
87 return Action::failure;
88// string newName = state->mol->getName();
89// state->mol->setName(state->lastName);
90//
91// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
92}
93
94Action::state_ptr WorldAddEmptyBoundaryAction::performRedo(Action::state_ptr _state){
95 return Action::failure;
96}
97
98bool WorldAddEmptyBoundaryAction::canUndo() {
99 return false;
100}
101
102bool WorldAddEmptyBoundaryAction::shouldUndo() {
103 return false;
104}
105
106const string WorldAddEmptyBoundaryAction::getName() {
107 return NAME;
108}
Note: See TracBrowser for help on using the repository browser.