source: src/Actions/WorldAction/CenterOnEdgeAction.cpp@ b6dbff

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 b6dbff 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: 2.6 KB
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[97ebf8]1/*
2 * CenterOnEdgeAction.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
[112b09]8#include "Helpers/MemDebug.hpp"
9
[97ebf8]10#include "Actions/WorldAction/CenterOnEdgeAction.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
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 WorldCenterOnEdgeAction::NAME[] = "center-edge";
27
28WorldCenterOnEdgeAction::WorldCenterOnEdgeAction() :
29 Action(NAME)
30{}
31
32WorldCenterOnEdgeAction::~WorldCenterOnEdgeAction()
33{}
34
35Action::state_ptr WorldCenterOnEdgeAction::performCall() {
36 Dialog *dialog = UIFactory::getInstance().makeDialog();
37 Vector Min;
38 Vector Max;
39 int j=0;
40
41 dialog->queryEmpty(NAME, MapOfActions::getInstance().getDescription(NAME));
42
43 if(dialog->display()) {
44 // get maximum and minimum
45 vector<atom *> AllAtoms = World::getInstance().getAllAtoms();
46 ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present.");
47 vector<atom *>::iterator AtomRunner = AllAtoms.begin();
48 Min = (*AtomRunner)->x;
49 Max = (*AtomRunner)->x;
50 for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
51 for (int i=0;i<NDIM;i++) {
52 if ((*AtomRunner)->x[i] > Max[i])
53 Max[i] = (*AtomRunner)->x[i];
54 if ((*AtomRunner)->x[i] < Min[i])
55 Min[i] = (*AtomRunner)->x[i];
56 }
57 }
58 // set new box size
59 double * const cell_size = World::getInstance().getDomain();
60 for (j=0;j<6;j++)
61 cell_size[j] = 0.;
62 j=-1;
63 for (int i=0;i<NDIM;i++) {
64 j += i+1;
65 cell_size[j] = (Max[i]-Min[i]);
66 }
67 // translate all atoms, such that Min is aty (0,0,0)
68 for (vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
69 (*AtomRunner)->x -= Min;
70 delete dialog;
71 return Action::success;
72 } else {
73 delete dialog;
74 return Action::failure;
75 }
76}
77
78Action::state_ptr WorldCenterOnEdgeAction::performUndo(Action::state_ptr _state) {
79// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
80
81 return Action::failure;
82// string newName = state->mol->getName();
83// state->mol->setName(state->lastName);
84//
85// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
86}
87
88Action::state_ptr WorldCenterOnEdgeAction::performRedo(Action::state_ptr _state){
89 return Action::failure;
90}
91
92bool WorldCenterOnEdgeAction::canUndo() {
93 return false;
94}
95
96bool WorldCenterOnEdgeAction::shouldUndo() {
97 return false;
98}
99
100const string WorldCenterOnEdgeAction::getName() {
101 return NAME;
102}
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