source: src/Actions/FragmentationAction/SubgraphDissectionAction.cpp@ e6317b

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 e6317b 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: 2.2 KB
Line 
1/*
2 * SubgraphDissectionAction.cpp
3 *
4 * Created on: May 9, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/FragmentationAction/SubgraphDissectionAction.hpp"
11#include "atom.hpp"
12#include "config.hpp"
13#include "log.hpp"
14#include "molecule.hpp"
15#include "Descriptors/MoleculeDescriptor.hpp"
16#include "stackclass.hpp"
17#include "World.hpp"
18
19#include <iostream>
20#include <string>
21
22using namespace std;
23
24#include "UIElements/UIFactory.hpp"
25#include "UIElements/Dialog.hpp"
26#include "Actions/MapOfActions.hpp"
27
28const char FragmentationSubgraphDissectionAction::NAME[] = "subgraph-dissect";
29
30FragmentationSubgraphDissectionAction::FragmentationSubgraphDissectionAction() :
31 Action(NAME)
32{}
33
34FragmentationSubgraphDissectionAction::~FragmentationSubgraphDissectionAction()
35{}
36
37Action::state_ptr FragmentationSubgraphDissectionAction::performCall() {
38 Dialog *dialog = UIFactory::getInstance().makeDialog();
39
40 dialog->queryEmpty(NAME, MapOfActions::getInstance().getDescription(NAME));
41
42 if(dialog->display()) {
43 DoLog(1) && (Log() << Verbose(1) << "Dissecting molecular system into a set of disconnected subgraphs ... " << endl);
44 // @TODO rather do the dissection afterwards
45 MoleculeListClass *molecules = World::getInstance().getMolecules();
46 molecules->DissectMoleculeIntoConnectedSubgraphs(World::getInstance().getPeriode(), World::getInstance().getConfig());
47 delete dialog;
48 return Action::success;
49 } else {
50 delete dialog;
51 return Action::failure;
52 }
53}
54
55Action::state_ptr FragmentationSubgraphDissectionAction::performUndo(Action::state_ptr _state) {
56// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
57
58 return Action::failure;
59// string newName = state->mol->getName();
60// state->mol->setName(state->lastName);
61//
62// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
63}
64
65Action::state_ptr FragmentationSubgraphDissectionAction::performRedo(Action::state_ptr _state){
66 return Action::failure;
67}
68
69bool FragmentationSubgraphDissectionAction::canUndo() {
70 return false;
71}
72
73bool FragmentationSubgraphDissectionAction::shouldUndo() {
74 return false;
75}
76
77const string FragmentationSubgraphDissectionAction::getName() {
78 return NAME;
79}
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