source: src/Actions/SelectionAction/Atoms/NotAtomByIdAction.cpp@ c307ba

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 c307ba was f01769, checked in by Frederik Heber <heber@…>, 10 years ago

Replaced World::getAtom() wherever possible by const version.

  • some AtomSet member functions now have const atom ptr instead of atom ptr.
  • molecule can return const and non-const AtomSet.
  • added FromIdToConstAtom to allow iterate through atoms in molecule (which are stored by id, not by ptr) in const fashion.
  • in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const (because copying involves father atom who is stored non-const).
  • Property mode set to 100644
File size: 3.8 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.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[e2009b]23/*
[521bbf]24 * NotAtomByIdAction.cpp
[e2009b]25 *
26 * Created on: May 12, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[e2009b]36
[6f0841]37#include "Atom/atom.hpp"
[ad011c]38#include "CodePatterns/Log.hpp"
39#include "CodePatterns/Verbose.hpp"
[b7ff03]40#include "Descriptors/AtomIdDescriptor.hpp"
[e2009b]41#include "World.hpp"
42
43#include <iostream>
44#include <string>
45
[125002]46#include "NotAtomByIdAction.hpp"
[533838]47
[ce7fdc]48using namespace MoleCuilder;
49
[1fd675]50// and construct the stuff
51#include "NotAtomByIdAction.def"
52#include "Action_impl_pre.hpp"
53/** =========== define the function ====================== */
[b5b01e]54ActionState::ptr SelectionNotAtomByIdAction::performCall()
[f7c7cf]55{
56 enum Sucess {
57 NoStatus,
58 AllAtomsSelected,
59 AtomsUnselected,
60 AtomMissing
61 } status = NoStatus;
[a2a2f7]62
[f7c7cf]63 const atomids_t atomids = params.atomids.get();
64 atomids_t undoatomids;
65 undoatomids.reserve(atomids.size());
66 for (atomids_t::const_iterator iter = atomids.begin(); iter != atomids.end(); ++iter) {
[f01769]67 const atom *Walker = const_cast<const World &>(World::getInstance()).
68 getAtom(AtomById(*iter));
[f7c7cf]69 if (Walker != NULL) {
70 if (World::getInstance().isSelected(Walker)) {
71 LOG(1, "Unselecting atom " << *Walker);
72 World::getInstance().unselectAtom(Walker);
73 undoatomids.push_back(*iter);
74 if (status < AtomMissing)
75 status = AtomsUnselected;
76 } else {
77 if (status == NoStatus)
78 status = AllAtomsSelected;
79 }
[92d756]80 } else {
[f7c7cf]81 status = AtomMissing;
[92d756]82 }
[f7c7cf]83 }
84 LOG(0, World::getInstance().countSelectedAtoms() << " atoms remain selected.");
85
86 switch (status) {
87 case AtomMissing:
[26b4d62]88 STATUS("Cannot find all atoms by given ids.");
[f7c7cf]89 return Action::failure;
90 break;
91 case AllAtomsSelected:
92 case AtomsUnselected:
[b5b01e]93 return ActionState::ptr(new SelectionNotAtomByIdState(undoatomids, params));
[f7c7cf]94 break;
95 default:
[054d47]96 STATUS("No atoms have been selected.");
[f7c7cf]97 return Action::failure;
98 break;
[e2009b]99 }
[a2a2f7]100 return Action::failure;
[e2009b]101}
102
[b5b01e]103ActionState::ptr SelectionNotAtomByIdAction::performUndo(ActionState::ptr _state) {
[e2009b]104 SelectionNotAtomByIdState *state = assert_cast<SelectionNotAtomByIdState*>(_state.get());
105
[f7c7cf]106 for (atomids_t::const_iterator iter = state->undoatomids.begin();
[f01769]107 iter != state->undoatomids.end(); ++iter)
108 World::getInstance().selectAllAtoms(AtomById(*iter));
[e2009b]109
[b5b01e]110 return ActionState::ptr(_state);
[e2009b]111}
112
[b5b01e]113ActionState::ptr SelectionNotAtomByIdAction::performRedo(ActionState::ptr _state){
[e2009b]114 SelectionNotAtomByIdState *state = assert_cast<SelectionNotAtomByIdState*>(_state.get());
115
[f7c7cf]116 for (atomids_t::const_iterator iter = state->undoatomids.begin();
[f01769]117 iter != state->undoatomids.end(); ++iter)
118 World::getInstance().unselectAllAtoms(AtomById(*iter));
[e2009b]119
[b5b01e]120 return ActionState::ptr(_state);
[e2009b]121}
122
123bool SelectionNotAtomByIdAction::canUndo() {
124 return true;
125}
126
127bool SelectionNotAtomByIdAction::shouldUndo() {
128 return true;
129}
[1fd675]130/** =========== end of function ====================== */
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