source: src/Actions/AtomAction/AddAction.cpp@ bcf653

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 bcf653 was bcf653, checked in by Frederik Heber <heber@…>, 14 years ago

Added copyright note to each .cpp file and an extensive one to builder.cpp.

  • Property mode set to 100644
File size: 4.1 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 * AddAction.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 "Helpers/MemDebug.hpp"
21
22#include "Actions/AtomAction/AddAction.hpp"
23#include "Actions/ActionRegistry.hpp"
24#include "Descriptors/AtomIdDescriptor.hpp"
25#include "atom.hpp"
26#include "element.hpp"
27#include "Helpers/Log.hpp"
28#include "molecule.hpp"
29#include "LinearAlgebra/Vector.hpp"
30#include "Helpers/Verbose.hpp"
31#include "World.hpp"
32
33#include <iostream>
34#include <string>
35
36using namespace std;
37
38#include "UIElements/UIFactory.hpp"
39#include "UIElements/Dialog.hpp"
40#include "Actions/ValueStorage.hpp"
41
42// memento to remember the state when undoing
43
44class AtomAddState : public ActionState {
45public:
46 AtomAddState(const Vector &_position, const element *_elemental, const atomId_t _id) :
47 position(_position),
48 elemental(_elemental),
49 id(_id)
50 {}
51 Vector position;
52 const element *elemental;
53 atomId_t id;
54};
55
56const char AtomAddAction::NAME[] = "add-atom";
57
58AtomAddAction::AtomAddAction() :
59 Action(NAME)
60{}
61
62AtomAddAction::~AtomAddAction()
63{}
64
65void AtomAdd(element *elemental, Vector &position) {
66 ValueStorage::getInstance().setCurrentValue(AtomAddAction::NAME, elemental);
67 ValueStorage::getInstance().setCurrentValue("position", elemental);
68 ActionRegistry::getInstance().getActionByName(AtomAddAction::NAME)->call(Action::NonInteractive);
69};
70
71Dialog * AtomAddAction::fillDialog(Dialog *dialog) {
72 ASSERT(dialog,"No Dialog given when filling action dialog");
73
74 dialog->queryElement(NAME, ValueStorage::getInstance().getDescription(NAME));
75 dialog->queryVector("position", true, ValueStorage::getInstance().getDescription("position"));
76
77 return dialog;
78}
79
80Action::state_ptr AtomAddAction::performCall() {
81 const element * elemental = NULL;
82 Vector position;
83
84 // obtain information
85 ValueStorage::getInstance().queryCurrentValue(NAME, elemental);
86 ValueStorage::getInstance().queryCurrentValue("position", position);
87
88 // execute action
89 atom * first = World::getInstance().createAtom();
90 first->setType(elemental);
91 first->setPosition(position);
92 DoLog(1) && (Log() << Verbose(1) << "Adding new atom with element " << first->getType()->getName() << " at " << (first->getPosition()) << "." << endl);
93 // TODO: remove when all of World's atoms are stored.
94 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
95 if (!molecules.empty()) {
96 std::vector<molecule *>::iterator iter = molecules.begin();
97 (*iter)->AddAtom(first);
98 }
99 return Action::state_ptr(new AtomAddState(position, elemental, first->getId()));
100}
101
102Action::state_ptr AtomAddAction::performUndo(Action::state_ptr _state) {
103 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
104
105 DoLog(1) && (Log() << Verbose(1) << "Removing atom with id " << state->id << "." << endl);
106 World::getInstance().destroyAtom(state->id);
107
108 return Action::state_ptr(_state);
109}
110
111Action::state_ptr AtomAddAction::performRedo(Action::state_ptr _state){
112 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
113
114 atom * first = World::getInstance().createAtom();
115 first->setType(state->elemental);
116 first->setPosition(state->position);
117 DoLog(1) && (Log() << Verbose(1) << "Re-adding new atom with element " << state->elemental->getName() << " at " << state->position << "." << endl);
118 // TODO: remove when all of World's atoms are stored.
119 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
120 if (!molecules.empty()) {
121 std::vector<molecule *>::iterator iter = molecules.begin();
122 (*iter)->AddAtom(first);
123 }
124 if (first->getId() != state->id)
125 if (!first->changeId(state->id))
126 return Action::failure;
127 return Action::state_ptr(_state);
128}
129
130bool AtomAddAction::canUndo() {
131 return true;
132}
133
134bool AtomAddAction::shouldUndo() {
135 return true;
136}
137
138const string AtomAddAction::getName() {
139 return NAME;
140}
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