source: src/Actions/AtomAction/ChangeElementAction.cpp@ 57f243

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 57f243 was 57f243, checked in by Frederik Heber <heber@…>, 14 years ago

Created libMolecuilderLinearAlgebra.

  • is shared.
  • contains the following classes: Line, Plane, Space, Vector, Matrix, gslvector, gslmatrix, linearsystemofequations
  • had to change include path almost everywhere
  • change linkin in src/ and src/unittests/Makefile.am
  • Property mode set to 100644
File size: 2.3 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 "log.hpp"
15#include "LinearAlgebra/Vector.hpp"
16#include "verbose.hpp"
17#include "World.hpp"
18
19#include <iostream>
20#include <string>
21
22using namespace std;
23
24#include "UIElements/UIFactory.hpp"
25#include "UIElements/Dialog.hpp"
26#include "Actions/ValueStorage.hpp"
27
28const char AtomChangeElementAction::NAME[] = "change-element";
29
30AtomChangeElementAction::AtomChangeElementAction() :
31 Action(NAME)
32{}
33
34AtomChangeElementAction::~AtomChangeElementAction()
35{}
36
37void AtomChangeElement(element *elemental) {
38 ValueStorage::getInstance().setCurrentValue(AtomChangeElementAction::NAME, elemental);
39 ActionRegistry::getInstance().getActionByName(AtomChangeElementAction::NAME)->call(Action::NonInteractive);
40};
41
42Dialog* AtomChangeElementAction::fillDialog(Dialog *dialog) {
43 ASSERT(dialog,"No Dialog given when filling action dialog");
44
45 dialog->queryElement(NAME, ValueStorage::getInstance().getDescription(NAME));
46
47return dialog;
48}
49
50Action::state_ptr AtomChangeElementAction::performCall() {
51 atom *first = NULL;
52 element *elemental = NULL;
53
54 ValueStorage::getInstance().queryCurrentValue(NAME, elemental);
55
56 for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection(); iter != World::getInstance().endAtomSelection(); ++iter) {
57 first = iter->second;
58 DoLog(1) && (Log() << Verbose(1) << "Changing atom " << *first << " to element " << elemental->symbol << "." << endl);
59 first->type = elemental;
60 }
61 return Action::success;
62}
63
64Action::state_ptr AtomChangeElementAction::performUndo(Action::state_ptr _state) {
65// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
66
67 return Action::failure;
68// string newName = state->mol->getName();
69// state->mol->setName(state->lastName);
70//
71// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
72}
73
74Action::state_ptr AtomChangeElementAction::performRedo(Action::state_ptr _state){
75 return Action::failure;
76}
77
78bool AtomChangeElementAction::canUndo() {
79 return false;
80}
81
82bool AtomChangeElementAction::shouldUndo() {
83 return false;
84}
85
86const string AtomChangeElementAction::getName() {
87 return NAME;
88}
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