source: src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp@ f10b0c

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 f10b0c was f10b0c, checked in by Frederik Heber <heber@…>, 13 years ago

disastrously big and ugly commit

  • using new Parameter<T> classes:
    • Actions
    • Queries (all UIs)
  • TODO:
    • actions crash cause Value is unset
    • no query<BoxVector>
  • Property mode set to 100644
File size: 2.6 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[bcf653]5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
[51769f]8/*
9 * NotMoleculeByFormulaAction.cpp
10 *
11 * Created on: May 12, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[ad011c]20#include "CodePatterns/MemDebug.hpp"
[51769f]21
22#include "Descriptors/MoleculeFormulaDescriptor.hpp"
[ff237c]23#include "Descriptors/MoleculeSelectionDescriptor.hpp"
[51769f]24#include "molecule.hpp"
[ad011c]25#include "CodePatterns/Log.hpp"
26#include "CodePatterns/Verbose.hpp"
[51769f]27#include "World.hpp"
28
[92d756]29#include <boost/foreach.hpp>
[51769f]30#include <iostream>
31#include <string>
32
[125002]33#include "NotMoleculeByFormulaAction.hpp"
[51769f]34
[ce7fdc]35using namespace MoleCuilder;
36
[1fd675]37// and construct the stuff
38#include "NotMoleculeByFormulaAction.def"
39#include "Action_impl_pre.hpp"
40/** =========== define the function ====================== */
[51769f]41Action::state_ptr SelectionNotMoleculeByFormulaAction::performCall() {
[f10b0c]42 LOG(1, "Unselecting molecules with chemical formula " << params.formula.get() << ":");
43 std::vector<molecule *> matchingMolecules = World::getInstance().getAllMolecules(MoleculeByFormula(params.formula.get()));
[ff237c]44 std::vector<molecule *> unselectedMolecules = World::getInstance().getAllMolecules(!MoleculesBySelection());
[f10b0c]45 World::getInstance().unselectAllMolecules(MoleculeByFormula(params.formula.get()));
[47d041]46 LOG(0, World::getInstance().countSelectedMolecules() << " molecules remain selected.");
[92d756]47 return Action::state_ptr(new SelectionNotMoleculeByFormulaState(unselectedMolecules,params));
[51769f]48}
49
50Action::state_ptr SelectionNotMoleculeByFormulaAction::performUndo(Action::state_ptr _state) {
51 SelectionNotMoleculeByFormulaState *state = assert_cast<SelectionNotMoleculeByFormulaState*>(_state.get());
52
[f10b0c]53 World::getInstance().selectAllMolecules(MoleculeByFormula(state->params.formula.get()));
[92d756]54 BOOST_FOREACH( molecule *mol, state->unselectedMolecules)
55 World::getInstance().unselectMolecule(mol);
[51769f]56
57 return Action::state_ptr(_state);
58}
59
60Action::state_ptr SelectionNotMoleculeByFormulaAction::performRedo(Action::state_ptr _state){
61 SelectionNotMoleculeByFormulaState *state = assert_cast<SelectionNotMoleculeByFormulaState*>(_state.get());
62
[f10b0c]63 World::getInstance().unselectAllMolecules(MoleculeByFormula(state->params.formula.get()));
[51769f]64
65 return Action::state_ptr(_state);
66}
67
68bool SelectionNotMoleculeByFormulaAction::canUndo() {
69 return true;
70}
71
72bool SelectionNotMoleculeByFormulaAction::shouldUndo() {
73 return true;
74}
[1fd675]75/** =========== end of function ====================== */
Note: See TracBrowser for help on using the repository browser.