source: src/Actions/AtomAction/RemoveAction.cpp@ ab4a33

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 ab4a33 was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * RemoveAction.cpp
10 *
11 * Created on: May 9, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "atom.hpp"
23#include "AtomicInfo.hpp"
24#include "Descriptors/AtomDescriptor.hpp"
25#include "CodePatterns/Log.hpp"
26#include "molecule.hpp"
27#include "CodePatterns/Verbose.hpp"
28#include "World.hpp"
29
30#include <iostream>
31#include <string>
32
33using namespace std;
34
35#include "Actions/AtomAction/RemoveAction.hpp"
36
37// and construct the stuff
38#include "RemoveAction.def"
39#include "Action_impl_pre.hpp"
40/** =========== define the function ====================== */
41Action::state_ptr AtomRemoveAction::performCall() {
42 atom *first = NULL;
43
44 // create undo state
45 std::vector<AtomicInfo> Walkers;
46 for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
47 Walkers.push_back(AtomicInfo(*(iter->second)));
48 }
49 AtomRemoveState *UndoState = new AtomRemoveState(Walkers, params);
50
51 // remove all selected atoms
52// std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
53 for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
54 first = iter->second;
55 DoLog(1) && (Log() << Verbose(1) << "Removing atom " << first->getId() << "." << endl);
56// // TODO: this is not necessary when atoms and their storing to file are handled by the World
57// // simply try to erase in every molecule found
58// for (std::vector<molecule *>::iterator iter = molecules.begin();iter != molecules.end(); ++iter) {
59// (*iter)->erase(first);
60// }
61 World::getInstance().destroyAtom(first);
62 }
63 return Action::state_ptr(UndoState);
64}
65
66Action::state_ptr AtomRemoveAction::performUndo(Action::state_ptr _state) {
67 AtomRemoveState *state = assert_cast<AtomRemoveState*>(_state.get());
68
69 size_t i=0;
70 for (; i<state->Walkers.size(); ++i) {
71 // re-create the atom
72 DoLog(1) && (Log() << Verbose(1) << "Re-adding atom " << state->Walkers[i].getId() << "." << endl);
73 atom *Walker = World::getInstance().createAtom();
74 if (!state->Walkers[i].setAtom(*Walker)) {
75 DoeLog(1) && (eLog() << Verbose(1) << "Failed to set id." << endl);
76 World::getInstance().destroyAtom(Walker);
77 break;
78 }
79 }
80 if (i<state->Walkers.size()) {
81 // remove all previous ones, too
82 for (size_t j=0;j<i;++j)
83 World::getInstance().destroyAtom(state->Walkers[j].getId());
84 // and announce the failure of the undo
85 return Action::failure;
86 }
87 return Action::state_ptr(_state);
88}
89
90Action::state_ptr AtomRemoveAction::performRedo(Action::state_ptr _state){
91 AtomRemoveState *state = assert_cast<AtomRemoveState*>(_state.get());
92
93 // simple remove again all previously added atoms
94 for (size_t i=0; i<state->Walkers.size(); ++i) {
95 DoLog(1) && (Log() << Verbose(1) << "Re-removing atom " << state->Walkers[i].getId() << "." << endl);
96 World::getInstance().destroyAtom(state->Walkers[i].getId());
97 }
98
99 return Action::state_ptr(_state);
100}
101
102bool AtomRemoveAction::canUndo() {
103 return true;
104}
105
106bool AtomRemoveAction::shouldUndo() {
107 return true;
108}
109/** =========== end of function ====================== */
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