source: src/LinkedCell/unittests/stubs/ObserverBoxStub.cpp@ 25aa5a

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 25aa5a was 25aa5a, checked in by Frederik Heber <heber@…>, 10 years ago

FIX: Box::setM() did not use const ref as argument.

  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * ObserverBoxStub.cpp
26 *
27 * Created on: Dec 22, 2011
28 * Author: heber
29 */
30
31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
36#include "CodePatterns/MemDebug.hpp"
37
38#include "Box.hpp"
39
40#include "CodePatterns/Observer/Channels.hpp"
41#include "CodePatterns/Observer/Notification.hpp"
42#include "LinearAlgebra/RealSpaceMatrix.hpp"
43
44
45Box::Box(RealSpaceMatrix _M) :
46 Observable("Box"),
47 M( new RealSpaceMatrix(_M) ),
48 Minv( new RealSpaceMatrix )
49{
50 // observable stuff
51 Channels *OurChannel = new Channels;
52 NotificationChannels.insert( std::make_pair(static_cast<Observable *>(this), OurChannel) );
53 // add instance for each notification type
54 OurChannel->addChannel(Box::MatrixChanged);
55 *Minv = M->invert();
56}
57
58Box::~Box()
59{
60 delete M;
61 delete Minv;
62}
63
64const RealSpaceMatrix &Box::getM() const
65{
66 return *M;
67}
68
69const RealSpaceMatrix &Box::getMinv() const
70{
71 return *Minv;
72}
73
74Vector Box::enforceBoundaryConditions(const Vector &point) const{
75 return point;
76}
77
78const BoundaryConditions::Conditions_t & Box::getConditions() const
79{
80 return conditions.get();
81}
82
83double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
84{
85 return point1.DistanceSquared(point2);
86}
87
88bool Box::isValid(const Vector &p) const
89{
90 return true;
91}
92
93void Box::setM(const RealSpaceMatrix &_M)
94{
95 OBSERVE;
96 NOTIFY(MatrixChanged);
97 delete M;
98 M = new RealSpaceMatrix(_M);
99 *Minv = M->invert();
100}
Note: See TracBrowser for help on using the repository browser.