source: src/Actions/AtomAction/ChangeElementAction.cpp@ 8f4df1

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 8f4df1 was 8f4df1, checked in by Frederik Heber <heber@…>, 14 years ago

Merge branch 'AtomicPositionEncapsulation' into stable

Conflicts:

src/Actions/AtomAction/ChangeElementAction.cpp
src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp
src/Makefile.am
src/UIElements/TextUI/TextDialog.cpp
src/analysis_correlation.hpp
src/atom.cpp
src/atom_atominfo.hpp
src/bond.cpp
src/boundary.cpp
src/molecule_geometry.cpp
src/tesselation.cpp
src/tesselationhelpers.cpp
src/triangleintersectionlist.cpp
src/unittests/Makefile.am

  • fixed #includes due to moves to Helpers and LinearAlgebra
  • moved VectorInterface.* and vector_ops.* to LinearAlgebra
  • no more direct access of atom::node, remapped to set/getPosition()
  • no more direct access to atom::type, remapped to set/getType() (also in atom due to derivation and atominfo::AtomicElement is private not protected).
  • Property mode set to 100644
File size: 2.5 KB
Line 
1/*
2 * ChangeElementAction.cpp
3 *
4 * Created on: May 9, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/AtomAction/ChangeElementAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "atom.hpp"
13#include "element.hpp"
14#include "Helpers/Log.hpp"
15#include "LinearAlgebra/Vector.hpp"
16#include "Helpers/Verbose.hpp"
17#include "molecule.hpp"
18#include "World.hpp"
19
20#include <iostream>
21#include <string>
22
23using namespace std;
24
25#include "UIElements/UIFactory.hpp"
26#include "UIElements/Dialog.hpp"
27#include "Actions/ValueStorage.hpp"
28
29const char AtomChangeElementAction::NAME[] = "change-element";
30
31AtomChangeElementAction::AtomChangeElementAction() :
32 Action(NAME)
33{}
34
35AtomChangeElementAction::~AtomChangeElementAction()
36{}
37
38void AtomChangeElement(element *elemental) {
39 ValueStorage::getInstance().setCurrentValue(AtomChangeElementAction::NAME, elemental);
40 ActionRegistry::getInstance().getActionByName(AtomChangeElementAction::NAME)->call(Action::NonInteractive);
41};
42
43Dialog* AtomChangeElementAction::fillDialog(Dialog *dialog) {
44 ASSERT(dialog,"No Dialog given when filling action dialog");
45
46 dialog->queryElement(NAME, ValueStorage::getInstance().getDescription(NAME));
47
48return dialog;
49}
50
51Action::state_ptr AtomChangeElementAction::performCall() {
52 atom *first = NULL;
53 element *elemental = NULL;
54 molecule *mol = NULL;
55
56 ValueStorage::getInstance().queryCurrentValue(NAME, elemental);
57
58 for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
59 first = iter->second;
60 DoLog(1) && (Log() << Verbose(1) << "Changing atom " << *first << " to element " << elemental->symbol << "." << endl);
61 mol = first->getMolecule();
62 first->removeFromMolecule(); // remove atom
63 first->setType(elemental);
64 mol->AddAtom(first); // add atom to ensure correctness of formula
65 }
66 return Action::success;
67}
68
69Action::state_ptr AtomChangeElementAction::performUndo(Action::state_ptr _state) {
70// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
71
72 return Action::failure;
73// string newName = state->mol->getName();
74// state->mol->setName(state->lastName);
75//
76// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
77}
78
79Action::state_ptr AtomChangeElementAction::performRedo(Action::state_ptr _state){
80 return Action::failure;
81}
82
83bool AtomChangeElementAction::canUndo() {
84 return false;
85}
86
87bool AtomChangeElementAction::shouldUndo() {
88 return false;
89}
90
91const string AtomChangeElementAction::getName() {
92 return NAME;
93}
Note: See TracBrowser for help on using the repository browser.