source: src/Actions/WorldAction/CenterOnEdgeAction.cpp@ 112b09

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 112b09 was 112b09, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added #include "Helpers/MemDebug.hpp" to all .cpp files

  • Property mode set to 100644
File size: 2.6 KB
Line 
1/*
2 * CenterOnEdgeAction.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/WorldAction/CenterOnEdgeAction.hpp"
11#include "CommandLineParser.hpp"
12#include "atom.hpp"
13#include "log.hpp"
14#include "vector.hpp"
15#include "World.hpp"
16
17#include <iostream>
18#include <string>
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 WorldCenterOnEdgeAction::NAME[] = "center-edge";
28
29WorldCenterOnEdgeAction::WorldCenterOnEdgeAction() :
30 Action(NAME)
31{}
32
33WorldCenterOnEdgeAction::~WorldCenterOnEdgeAction()
34{}
35
36Action::state_ptr WorldCenterOnEdgeAction::performCall() {
37 Dialog *dialog = UIFactory::getInstance().makeDialog();
38 Vector Min;
39 Vector Max;
40 int j=0;
41
42 dialog->queryEmpty(NAME, 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, "For CenteronEdge atoms must be present.");
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]);
67 }
68 // translate all atoms, such that Min is aty (0,0,0)
69 for (vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
70 (*AtomRunner)->x -= Min;
71 delete dialog;
72 return Action::success;
73 } else {
74 delete dialog;
75 return Action::failure;
76 }
77}
78
79Action::state_ptr WorldCenterOnEdgeAction::performUndo(Action::state_ptr _state) {
80// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
81
82 return Action::failure;
83// string newName = state->mol->getName();
84// state->mol->setName(state->lastName);
85//
86// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
87}
88
89Action::state_ptr WorldCenterOnEdgeAction::performRedo(Action::state_ptr _state){
90 return Action::failure;
91}
92
93bool WorldCenterOnEdgeAction::canUndo() {
94 return false;
95}
96
97bool WorldCenterOnEdgeAction::shouldUndo() {
98 return false;
99}
100
101const string WorldCenterOnEdgeAction::getName() {
102 return NAME;
103}
Note: See TracBrowser for help on using the repository browser.