source: src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp@ 3e93332

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 3e93332 was d927ab, checked in by Frederik Heber <heber@…>, 13 years ago

Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell usage.

  • since each Shape implements Shape::getRadius() and ::getCenter(), we may use the LinkedCell construct to obtain a smaller neighborhood faster.
  • Property mode set to 100644
File size: 2.9 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * NotAllAtomsInsideCuboidAction.cpp
10 *
11 * Created on: Aug 9, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "Descriptors/AtomSelectionDescriptor.hpp"
23#include "Descriptors/AtomShapeDescriptor.hpp"
24#include "Atom/atom.hpp"
25#include "CodePatterns/Log.hpp"
26#include "CodePatterns/Verbose.hpp"
27#include "LinearAlgebra/RealSpaceMatrix.hpp"
28#include "LinearAlgebra/Vector.hpp"
29#include "Shapes/BaseShapes.hpp"
30#include "Shapes/Shape.hpp"
31#include "Shapes/ShapeOps.hpp"
32#include "World.hpp"
33
34#include <boost/foreach.hpp>
35#include <iostream>
36#include <string>
37
38#include "NotAllAtomsInsideCuboidAction.hpp"
39
40using namespace MoleCuilder;
41
42// and construct the stuff
43#include "NotAllAtomsInsideCuboidAction.def"
44#include "Action_impl_pre.hpp"
45/** =========== define the function ====================== */
46Action::state_ptr SelectionNotAllAtomsInsideCuboidAction::performCall() {
47 RealSpaceMatrix RotationMatrix;
48
49 // obtain information
50 getParametersfromValueStorage();
51 RotationMatrix.setRotation(params.Xangle, params.Yangle, params.Zangle);
52
53 LOG(1, "Unselecting all atoms inside a rotated " << RotationMatrix << " cuboid at " << params.position << " and extension of " << params.extension << ".");
54 Shape s = translate(transform(stretch(Cuboid(),params.extension),RotationMatrix),params.position);
55 std::vector<atom *> unselectedAtoms = World::getInstance().getAllAtoms((!AtomsBySelection()) && AtomsByShape(s));
56 World::getInstance().unselectAllAtoms(AtomsByShape(s));
57 LOG(0, World::getInstance().countSelectedAtoms() << " atoms remain selected.");
58 return Action::state_ptr(new SelectionNotAllAtomsInsideCuboidState(unselectedAtoms, s, params));
59}
60
61Action::state_ptr SelectionNotAllAtomsInsideCuboidAction::performUndo(Action::state_ptr _state) {
62 SelectionNotAllAtomsInsideCuboidState *state = assert_cast<SelectionNotAllAtomsInsideCuboidState*>(_state.get());
63
64 World::getInstance().selectAllAtoms(AtomsByShape(state->s));
65 BOOST_FOREACH(atom *_atom, state->unselectedAtoms)
66 World::getInstance().unselectAtom(_atom);
67
68 return Action::state_ptr(_state);
69}
70
71Action::state_ptr SelectionNotAllAtomsInsideCuboidAction::performRedo(Action::state_ptr _state){
72 SelectionNotAllAtomsInsideCuboidState *state = assert_cast<SelectionNotAllAtomsInsideCuboidState*>(_state.get());
73 RealSpaceMatrix RotationMatrix;
74
75 World::getInstance().unselectAllAtoms(AtomsByShape(state->s));
76
77 return Action::state_ptr(_state);
78}
79
80bool SelectionNotAllAtomsInsideCuboidAction::canUndo() {
81 return true;
82}
83
84bool SelectionNotAllAtomsInsideCuboidAction::shouldUndo() {
85 return true;
86}
87/** =========== end of function ====================== */
Note: See TracBrowser for help on using the repository browser.