source: src/Actions/unittests/ManipulateAtomsUnitTest.cpp@ 0afe00

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 0afe00 was 94d5ac6, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: As we use GSL internally, we are as of now required to use GPL v2 license.

  • GNU Scientific Library is used at every place in the code, especially the sub-package LinearAlgebra is based on it which in turn is used really everywhere in the remainder of MoleCuilder. Hence, we have to use the GPL license for the whole of MoleCuilder. In effect, GPL's COPYING was present all along and stated the terms of the GPL v2 license.
  • Hence, I added the default GPL v2 disclaimer to every source file and removed the note about a (actually missing) LICENSE file.
  • also, I added a help-redistribute action which again gives the disclaimer of the GPL v2.
  • also, I changed in the disclaimer that is printed at every program start in builder_init.cpp.
  • TEST: Added check on GPL statement present in every module to test CodeChecks project-disclaimer.
  • Property mode set to 100644
File size: 4.5 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 *
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/>.
21 */
22
23/*
24 * manipulateAtomsTest.cpp
25 *
26 * Created on: Feb 18, 2010
27 * Author: crueger
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35
36#include <cppunit/CompilerOutputter.h>
37#include <cppunit/extensions/TestFactoryRegistry.h>
38#include <cppunit/ui/text/TestRunner.h>
39#include <iostream>
40#include <boost/bind.hpp>
41
42#include "Descriptors/AtomDescriptor.hpp"
43#include "Descriptors/AtomIdDescriptor.hpp"
44#include "Actions/ManipulateAtomsProcess.hpp"
45#include "Actions/ActionRegistry.hpp"
46#include "Actions/ActionHistory.hpp"
47
48#include "World.hpp"
49#include "Atom/atom.hpp"
50
51#include "stubs/DummyUI.hpp"
52
53#include "ManipulateAtomsUnitTest.hpp"
54
55using namespace MoleCuilder;
56
57#ifdef HAVE_TESTRUNNER
58#include "UnitTestMain.hpp"
59#endif /*HAVE_TESTRUNNER*/
60
61// Registers the fixture into the 'registry'
62CPPUNIT_TEST_SUITE_REGISTRATION( manipulateAtomsTest );
63
64// some stubs
65class AtomStub : public atom {
66public:
67 AtomStub(int _id) :
68 atom(),
69 manipulated(false),
70 id(_id)
71 {}
72
73 virtual atomId_t getId(){
74 return id;
75 }
76
77 virtual void doSomething(){
78 manipulated = true;
79 }
80
81 bool manipulated;
82private:
83 atomId_t id;
84};
85
86class countObserver : public Observer{
87public:
88 countObserver() :
89 Observer("countObserver"),
90 count(0)
91 {}
92 virtual ~countObserver(){}
93
94 void update(Observable *){
95 count++;
96 }
97
98 void subjectKilled(Observable *)
99 {}
100
101 int count;
102};
103
104// set up and tear down
105void manipulateAtomsTest::setUp(){
106 hasDescriptor = false;
107 ActionHistory::init();
108 World::getInstance();
109 // TODO: find a way to really reset the factory to a clean state in tear-down
110 if(!hasDescriptor){
111 UIFactory::registerFactory(new DummyUIFactory::description());
112 hasDescriptor = true;
113 }
114 UIFactory::makeUserInterface("Dummy");
115 for(int i=0;i<ATOM_COUNT;++i){
116 atoms[i]= new AtomStub(i);
117 World::getInstance().registerAtom(atoms[i]);
118 }
119}
120void manipulateAtomsTest::tearDown(){
121 World::purgeInstance();
122 ActionRegistry::purgeInstance();
123 ActionHistory::purgeInstance();
124 {
125 UIFactory::purgeInstance();
126 hasDescriptor = false;
127 }
128}
129
130static void operation(atom* _atom){
131 AtomStub *atom = dynamic_cast<AtomStub*>(_atom);
132 CPPUNIT_ASSERT(atom);
133 atom->doSomething();
134}
135
136
137void manipulateAtomsTest::testManipulateSimple(){
138 ManipulateAtomsProcess *proc = World::getInstance().manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms());
139 proc->call();
140 std::vector<atom*> allAtoms = World::getInstance().getAllAtoms(AllAtoms());
141 std::vector<atom*>::iterator iter;
142 for(iter=allAtoms.begin();iter!=allAtoms.end();++iter){
143 AtomStub *atom;
144 atom = dynamic_cast<AtomStub*>(*iter);
145 CPPUNIT_ASSERT(atom);
146 CPPUNIT_ASSERT(atom->manipulated);
147 }
148}
149
150void manipulateAtomsTest::testManipulateExcluded(){
151
152 ManipulateAtomsProcess *proc = World::getInstance().manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms() && !AtomById(ATOM_COUNT/2));
153 proc->call();
154 std::vector<atom*> allAtoms = World::getInstance().getAllAtoms(AllAtoms());
155 std::vector<atom*>::iterator iter;
156 for(iter=allAtoms.begin();iter!=allAtoms.end();++iter){
157 AtomStub *atom;
158 atom = dynamic_cast<AtomStub*>(*iter);
159 CPPUNIT_ASSERT(atom);
160 if(atom->getId()!=(int)ATOM_COUNT/2)
161 CPPUNIT_ASSERT(atom->manipulated);
162 else
163 CPPUNIT_ASSERT(!atom->manipulated);
164 }
165}
166
167void manipulateAtomsTest::testObserver(){
168 countObserver *obs = new countObserver();
169 World::getInstance().signOn(obs);
170 ManipulateAtomsProcess *proc = World::getInstance().manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms());
171 proc->call();
172
173 CPPUNIT_ASSERT_EQUAL(1,obs->count);
174 World::getInstance().signOff(obs);
175 delete obs;
176}
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