source: src/Actions/AtomAction/AddAction.cpp@ 4f2895

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 4f2895 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: 3.5 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 * AddAction.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
[ea2830]37#include "Descriptors/AtomIdDescriptor.hpp"
[6f0841]38#include "Atom/atom.hpp"
[3bdb6d]39#include "Element/element.hpp"
[ad011c]40#include "CodePatterns/Log.hpp"
[f0a3ec]41#include "molecule.hpp"
[57f243]42#include "LinearAlgebra/Vector.hpp"
[ad011c]43#include "CodePatterns/Verbose.hpp"
[97ebf8]44#include "World.hpp"
45
46#include <iostream>
47#include <string>
48
[8bb05e]49#include "Actions/AtomAction/AddAction.hpp"
[9d33ba]50
[ce7fdc]51using namespace MoleCuilder;
52
[8bb05e]53// and construct the stuff
54#include "AddAction.def"
55#include "Action_impl_pre.hpp"
56/** =========== define the function ====================== */
[b5b01e]57ActionState::ptr AtomAddAction::performCall() {
[9d33ba]58 // execute action
[85537a]59 atom * first = World::getInstance().createAtom();
[f10b0c]60 first->setType(params.elemental.get());
61 first->setPosition(params.position.get());
[47d041]62 LOG(1, "Adding new atom with element " << first->getType()->getName() << " at " << (first->getPosition()) << ".");
[85537a]63 // TODO: remove when all of World's atoms are stored.
64 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
65 if (!molecules.empty()) {
66 std::vector<molecule *>::iterator iter = molecules.begin();
67 (*iter)->AddAtom(first);
[97ebf8]68 }
[b5b01e]69 return ActionState::ptr(new AtomAddState(first->getId(), params));
[97ebf8]70}
71
[b5b01e]72ActionState::ptr AtomAddAction::performUndo(ActionState::ptr _state) {
[ea2830]73 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
[97ebf8]74
[47d041]75 LOG(1, "Removing atom with id " << state->id << ".");
[ea2830]76 World::getInstance().destroyAtom(state->id);
77
[b5b01e]78 return ActionState::ptr(_state);
[97ebf8]79}
80
[b5b01e]81ActionState::ptr AtomAddAction::performRedo(ActionState::ptr _state){
[ea2830]82 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
83
84 atom * first = World::getInstance().createAtom();
[f10b0c]85 first->setType(state->params.elemental.get());
86 first->setPosition(state->params.position.get());
87 LOG(1, "Re-adding new atom with element " << state->params.elemental.get()->getName() << " at " << state->params.position.get() << ".");
[ea2830]88 // TODO: remove when all of World's atoms are stored.
89 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
90 if (!molecules.empty()) {
91 std::vector<molecule *>::iterator iter = molecules.begin();
92 (*iter)->AddAtom(first);
93 }
94 if (first->getId() != state->id)
[26b4d62]95 if (!first->changeId(state->id)) {
96 STATUS("Could not change atom id "+toString(first->getId())+"->"+toString(state->id)+".");
[ea2830]97 return Action::failure;
[26b4d62]98 }
99
[b5b01e]100 return ActionState::ptr(_state);
[97ebf8]101}
102
103bool AtomAddAction::canUndo() {
[ea2830]104 return true;
[97ebf8]105}
106
107bool AtomAddAction::shouldUndo() {
[ea2830]108 return true;
[97ebf8]109}
[8bb05e]110/** =========== end of function ====================== */
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