source: src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp@ 8fc1a6

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 8fc1a6 was 712886, checked in by Frederik Heber <heber@…>, 13 years ago

Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.

  • Property mode set to 100644
File size: 1.6 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 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 * ObserverBoxStub.cpp
10 *
11 * Created on: Dec 22, 2011
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 "Box.hpp"
23
24#include "CodePatterns/Observer/Channels.hpp"
25#include "CodePatterns/Observer/Notification.hpp"
26#include "LinearAlgebra/RealSpaceMatrix.hpp"
27
28
29Box::Box(RealSpaceMatrix _M) :
30 Observable("Box"),
31 M( new RealSpaceMatrix(_M) ),
32 Minv( new RealSpaceMatrix )
33{
34 // observable stuff
35 Channels *OurChannel = new Channels;
36 NotificationChannels.insert( std::make_pair(this, OurChannel) );
37 // add instance for each notification type
38 OurChannel->addChannel(Box::MatrixChanged);
39 *Minv = M->invert();
40}
41
42Box::~Box()
43{
44 // observable stuff
45 std::map<Observable *, Channels*>::iterator iter = NotificationChannels.find(this);
46 delete iter->second;
47 NotificationChannels.erase(iter);
48
49 delete M;
50 delete Minv;
51}
52
53const RealSpaceMatrix &Box::getMinv() const
54{
55 return *Minv;
56}
57
58Vector Box::enforceBoundaryConditions(const Vector &point) const{
59 return point;
60}
61
62const BoundaryConditions::Conditions_t & Box::getConditions() const
63{
64 return conditions.get();
65}
66
67double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
68{
69 return point1.DistanceSquared(point2);
70}
71
72void Box::setM(RealSpaceMatrix _M)
73{
74 OBSERVE;
75 NOTIFY(MatrixChanged);
76 delete M;
77 M = new RealSpaceMatrix(_M);
78 *Minv = M->invert();
79}
Note: See TracBrowser for help on using the repository browser.