source: src/Actions/WorldAction/AddEmptyBoundaryAction.cpp@ 116f37

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 116f37 was 116f37, checked in by Frederik Heber <heber@…>, 15 years ago

Case '-c' is now handled by CommandLineUI.

  • Property mode set to 100644
File size: 2.8 KB
RevLine 
[97ebf8]1/*
2 * AddEmptyBoundaryAction.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
8#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
9#include "CommandLineParser.hpp"
10#include "atom.hpp"
11#include "log.hpp"
12#include "vector.hpp"
13#include "World.hpp"
14
15#include <iostream>
16#include <string>
17#include <vector>
18
19using namespace std;
20
21#include "UIElements/UIFactory.hpp"
22#include "UIElements/Dialog.hpp"
23#include "Actions/MapOfActions.hpp"
24#include "Helpers/Assert.hpp"
25
26const char WorldAddEmptyBoundaryAction::NAME[] = "boundary";
27
28WorldAddEmptyBoundaryAction::WorldAddEmptyBoundaryAction() :
29 Action(NAME)
30{}
31
32WorldAddEmptyBoundaryAction::~WorldAddEmptyBoundaryAction()
33{}
34
35Action::state_ptr WorldAddEmptyBoundaryAction::performCall() {
36 Dialog *dialog = UIFactory::getInstance().makeDialog();
37 Vector boundary;
38 Vector Min;
39 Vector Max;
40 int j=0;
41
42 dialog->queryVector(NAME, &boundary, World::getInstance().getDomain(), false, MapOfActions::getInstance().getDescription(NAME));
43
44 if(dialog->display()) {
45 // get maximum and minimum
46 vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
47 ASSERT(AllAtoms.size() > 0, "There must be atoms present for AddingEmptyBoundary.");
48 vector<atom *>::iterator AtomRunner = AllAtoms.begin();
49 Min = (*AtomRunner)->x;
50 Max = (*AtomRunner)->x;
51 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
52 for (int i=0;i<NDIM;i++) {
53 if ((*AtomRunner)->x[i] > Max[i])
54 Max[i] = (*AtomRunner)->x[i];
55 if ((*AtomRunner)->x[i] < Min[i])
56 Min[i] = (*AtomRunner)->x[i];
57 }
58 }
59 // set new box size
60 double * const cell_size = World::getInstance().getDomain();
61 for (j=0;j<6;j++)
62 cell_size[j] = 0.;
63 j=-1;
64 for (int i=0;i<NDIM;i++) {
65 j += i+1;
66 cell_size[j] = (Max[i]-Min[i]+2.*boundary[i]);
67 }
68 // translate all atoms, such that Min is aty (0,0,0)
69 AtomRunner = AllAtoms.begin();
70 for (; AtomRunner != AllAtoms.end(); ++AtomRunner)
[116f37]71 (*AtomRunner)->x -= Min - boundary;
[97ebf8]72 delete dialog;
73 return Action::success;
74 } else {
75 delete dialog;
76 return Action::failure;
77 }
78}
79
80Action::state_ptr WorldAddEmptyBoundaryAction::performUndo(Action::state_ptr _state) {
81// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
82
83 return Action::failure;
84// string newName = state->mol->getName();
85// state->mol->setName(state->lastName);
86//
87// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
88}
89
90Action::state_ptr WorldAddEmptyBoundaryAction::performRedo(Action::state_ptr _state){
91 return Action::failure;
92}
93
94bool WorldAddEmptyBoundaryAction::canUndo() {
95 return false;
96}
97
98bool WorldAddEmptyBoundaryAction::shouldUndo() {
99 return false;
100}
101
102const string WorldAddEmptyBoundaryAction::getName() {
103 return NAME;
104}
Note: See TracBrowser for help on using the repository browser.