source: src/Actions/WorldAction/SetGaussianBasisAction.cpp@ e6317b

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 e6317b was e6317b, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Broken: Merge commit 'Gitosis/stable' into stable

Conflicts:

molecuilder/src/Actions/AnalysisAction/PairCorrelationToPointAction.cpp
molecuilder/src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp
molecuilder/src/Makefile.am

  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * SetGaussianBasisAction.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/WorldAction/SetGaussianBasisAction.hpp"
11#include "config.hpp"
12#include "log.hpp"
13#include "verbose.hpp"
14#include "World.hpp"
15
16#include <iostream>
17#include <string>
18
19using namespace std;
20
21#include "UIElements/UIFactory.hpp"
22#include "UIElements/Dialog.hpp"
23#include "Actions/MapOfActions.hpp"
24
25const char WorldSetGaussianBasisAction::NAME[] = "set-basis";
26
27WorldSetGaussianBasisAction::WorldSetGaussianBasisAction() :
28 Action(NAME)
29{}
30
31WorldSetGaussianBasisAction::~WorldSetGaussianBasisAction()
32{}
33
34Action::state_ptr WorldSetGaussianBasisAction::performCall() {
35 Dialog *dialog = UIFactory::getInstance().makeDialog();
36 config *configuration = World::getInstance().getConfig();
37 dialog->queryString(NAME, &(configuration->basis), MapOfActions::getInstance().getDescription(NAME));
38
39 if(dialog->display()) {
40 DoLog(1) && (Log() << Verbose(1) << "Setting MPQC basis to " << configuration->basis << "." << endl);
41 delete dialog;
42 return Action::success;
43 } else {
44 delete dialog;
45 return Action::failure;
46 }
47}
48
49Action::state_ptr WorldSetGaussianBasisAction::performUndo(Action::state_ptr _state) {
50// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
51
52 return Action::failure;
53// string newName = state->mol->getName();
54// state->mol->setName(state->lastName);
55//
56// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
57}
58
59Action::state_ptr WorldSetGaussianBasisAction::performRedo(Action::state_ptr _state){
60 return Action::failure;
61}
62
63bool WorldSetGaussianBasisAction::canUndo() {
64 return false;
65}
66
67bool WorldSetGaussianBasisAction::shouldUndo() {
68 return false;
69}
70
71const string WorldSetGaussianBasisAction::getName() {
72 return NAME;
73}
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