source: src/Actions/AtomAction/RemoveAction.cpp@ 64cafb2

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 64cafb2 was 26b4d62, checked in by Frederik Heber <heber@…>, 11 years ago

All Actions now give correct failure status via STATUS() macro.

  • Property mode set to 100644
File size: 3.1 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[97ebf8]23/*
24 * RemoveAction.cpp
25 *
26 * Created on: May 9, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[57dd40]37#include "Actions/UndoRedoHelpers.hpp"
[6f0841]38#include "Atom/atom.hpp"
39#include "Atom/AtomicInfo.hpp"
[97ebf8]40#include "Descriptors/AtomDescriptor.hpp"
[ad011c]41#include "CodePatterns/Log.hpp"
[d55743e]42#include "molecule.hpp"
[ad011c]43#include "CodePatterns/Verbose.hpp"
[97ebf8]44#include "World.hpp"
45
46#include <iostream>
47#include <string>
48
[1fd675]49#include "Actions/AtomAction/RemoveAction.hpp"
[5cb3cb]50
[ce7fdc]51using namespace MoleCuilder;
52
[1fd675]53// and construct the stuff
54#include "RemoveAction.def"
55#include "Action_impl_pre.hpp"
56/** =========== define the function ====================== */
[b5b01e]57ActionState::ptr AtomRemoveAction::performCall() {
[e41c48]58 // create undo state
59 std::vector<AtomicInfo> Walkers;
[38f991]60 for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
61 iter != World::getInstance().endAtomSelection();
62 ++iter) {
[e41c48]63 Walkers.push_back(AtomicInfo(*(iter->second)));
64 }
[1fd675]65 AtomRemoveState *UndoState = new AtomRemoveState(Walkers, params);
[e41c48]66
67 // remove all selected atoms
[38f991]68 for (World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
69 iter != World::getInstance().endAtomSelection();
70 iter = World::getInstance().beginAtomSelection()) {
[47d041]71 LOG(1, "Removing atom " << (iter->second)->getId() << ".");
[38f991]72 World::getInstance().destroyAtom((iter->second));
[97ebf8]73 }
[b5b01e]74 return ActionState::ptr(UndoState);
[97ebf8]75}
76
[b5b01e]77ActionState::ptr AtomRemoveAction::performUndo(ActionState::ptr _state) {
[e41c48]78 AtomRemoveState *state = assert_cast<AtomRemoveState*>(_state.get());
79
[57dd40]80 // add all removed atoms again
81 if (AddAtomsFromAtomicInfo(state->Walkers))
[b5b01e]82 return ActionState::ptr(_state);
[26b4d62]83 else {
84 STATUS("Failed to re-add removed atoms.");
[e41c48]85 return Action::failure;
[26b4d62]86 }
[97ebf8]87}
88
[b5b01e]89ActionState::ptr AtomRemoveAction::performRedo(ActionState::ptr _state){
[e41c48]90 AtomRemoveState *state = assert_cast<AtomRemoveState*>(_state.get());
91
92 // simple remove again all previously added atoms
[57dd40]93 RemoveAtomsFromAtomicInfo(state->Walkers);
[e41c48]94
[b5b01e]95 return ActionState::ptr(_state);
[97ebf8]96}
97
98bool AtomRemoveAction::canUndo() {
[e41c48]99 return true;
[97ebf8]100}
101
102bool AtomRemoveAction::shouldUndo() {
[e41c48]103 return true;
[97ebf8]104}
[1fd675]105/** =========== end of function ====================== */
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