source: src/Actions/AtomAction/AddAction.cpp@ dac853c

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 dac853c 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: 2.9 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 "CodePatterns/MemDebug.hpp"
21
22#include "Descriptors/AtomIdDescriptor.hpp"
23#include "atom.hpp"
24#include "element.hpp"
25#include "CodePatterns/Log.hpp"
26#include "molecule.hpp"
27#include "LinearAlgebra/Vector.hpp"
28#include "CodePatterns/Verbose.hpp"
29#include "World.hpp"
30
31#include <iostream>
32#include <string>
33
34using namespace std;
35
36#include "Actions/AtomAction/AddAction.hpp"
37
38// and construct the stuff
39#include "AddAction.def"
40#include "Action_impl_pre.hpp"
41/** =========== define the function ====================== */
42Action::state_ptr AtomAddAction::performCall() {
43 // obtain information
44 getParametersfromValueStorage();
45
46 // execute action
47 atom * first = World::getInstance().createAtom();
48 first->setType(params.elemental);
49 first->setPosition(params.position);
50 DoLog(1) && (Log() << Verbose(1) << "Adding new atom with element " << first->getType()->getName() << " at " << (first->getPosition()) << "." << endl);
51 // TODO: remove when all of World's atoms are stored.
52 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
53 if (!molecules.empty()) {
54 std::vector<molecule *>::iterator iter = molecules.begin();
55 (*iter)->AddAtom(first);
56 }
57 return Action::state_ptr(new AtomAddState(first->getId(), params));
58}
59
60Action::state_ptr AtomAddAction::performUndo(Action::state_ptr _state) {
61 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
62
63 DoLog(1) && (Log() << Verbose(1) << "Removing atom with id " << state->id << "." << endl);
64 World::getInstance().destroyAtom(state->id);
65
66 return Action::state_ptr(_state);
67}
68
69Action::state_ptr AtomAddAction::performRedo(Action::state_ptr _state){
70 AtomAddState *state = assert_cast<AtomAddState*>(_state.get());
71
72 atom * first = World::getInstance().createAtom();
73 first->setType(state->params.elemental);
74 first->setPosition(state->params.position);
75 DoLog(1) && (Log() << Verbose(1) << "Re-adding new atom with element " << state->params.elemental->getName() << " at " << state->params.position << "." << endl);
76 // TODO: remove when all of World's atoms are stored.
77 std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
78 if (!molecules.empty()) {
79 std::vector<molecule *>::iterator iter = molecules.begin();
80 (*iter)->AddAtom(first);
81 }
82 if (first->getId() != state->id)
83 if (!first->changeId(state->id))
84 return Action::failure;
85 return Action::state_ptr(_state);
86}
87
88bool AtomAddAction::canUndo() {
89 return true;
90}
91
92bool AtomAddAction::shouldUndo() {
93 return true;
94}
95/** =========== end of function ====================== */
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