source: src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp@ 952f38

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 952f38 was 952f38, checked in by Frederik Heber <heber@…>, 14 years ago

created LibMolecuilderHelpers.

  • is shared
  • renamed log.[ch]pp -> Log.[ch]pp
  • renamed verbose.[ch]pp -> Verbose.[ch]pp
  • renamed info.[ch]pp -> Info.[ch]pp
  • contains: Assert, MemDebug, Log, logger, errorlogger, Verbose, Info
  • had to change includes practically everywhere.
  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * RotateToPrincipalAxisSystemAction.cpp
3 *
4 * Created on: May 10, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "Helpers/Log.hpp"
13#include "molecule.hpp"
14#include "Helpers/Verbose.hpp"
15
16
17#include <iostream>
18#include <fstream>
19#include <string>
20
21using namespace std;
22
23#include "UIElements/UIFactory.hpp"
24#include "UIElements/Dialog.hpp"
25#include "Actions/ValueStorage.hpp"
26
27/****** MoleculeRotateToPrincipalAxisSystemAction *****/
28
29// memento to remember the state when undoing
30
31//class MoleculeRotateToPrincipalAxisSystemState : public ActionState {
32//public:
33// MoleculeRotateToPrincipalAxisSystemState(molecule* _mol,std::string _lastName) :
34// mol(_mol),
35// lastName(_lastName)
36// {}
37// molecule* mol;
38// std::string lastName;
39//};
40
41const char MoleculeRotateToPrincipalAxisSystemAction::NAME[] = "rotate-to-pas";
42
43MoleculeRotateToPrincipalAxisSystemAction::MoleculeRotateToPrincipalAxisSystemAction() :
44 Action(NAME)
45{}
46
47MoleculeRotateToPrincipalAxisSystemAction::~MoleculeRotateToPrincipalAxisSystemAction()
48{}
49
50void MoleculeRotateToPrincipalAxisSystem() {
51 ActionRegistry::getInstance().getActionByName(MoleculeRotateToPrincipalAxisSystemAction::NAME)->call(Action::NonInteractive);
52};
53
54Dialog* MoleculeRotateToPrincipalAxisSystemAction::fillDialog(Dialog *dialog) {
55 ASSERT(dialog,"No Dialog given when filling action dialog");
56
57 dialog->queryEmpty(NAME, MapOfActions::getInstance().getDescription(NAME));
58
59 return dialog;
60}
61
62Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performCall() {
63 molecule *mol = NULL;
64
65 for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
66 mol = iter->second;
67 DoLog(0) && (Log() << Verbose(0) << "Converting to prinicipal axis system." << endl);
68 mol->PrincipalAxisSystem(true);
69 }
70 return Action::success;
71}
72
73Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performUndo(Action::state_ptr _state) {
74// MoleculeRotateToPrincipalAxisSystemState *state = assert_cast<MoleculeRotateToPrincipalAxisSystemState*>(_state.get());
75
76// string newName = state->mol->getName();
77// state->mol->setName(state->lastName);
78
79 return Action::failure;
80}
81
82Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performRedo(Action::state_ptr _state){
83 // Undo and redo have to do the same for this action
84 return performUndo(_state);
85}
86
87bool MoleculeRotateToPrincipalAxisSystemAction::canUndo() {
88 return false;
89}
90
91bool MoleculeRotateToPrincipalAxisSystemAction::shouldUndo() {
92 return false;
93}
94
95const string MoleculeRotateToPrincipalAxisSystemAction::getName() {
96 return NAME;
97}
Note: See TracBrowser for help on using the repository browser.