source: src/unittests/AtomIdSetUnitTest.cpp@ 51cdfd

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 51cdfd 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: 4.6 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 *
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 * AtomIdSetUnitTest.cpp
25 *
26 * Created on: Feb 21, 2012
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include <cppunit/CompilerOutputter.h>
36#include <cppunit/extensions/TestFactoryRegistry.h>
37#include <cppunit/ui/text/TestRunner.h>
38
39#include <algorithm>
40
41#include "Atom/atom.hpp"
42#include "AtomIdSet.hpp"
43#include "CodePatterns/Assert.hpp"
44#include "World.hpp"
45
46#include "AtomIdSetUnitTest.hpp"
47
48
49#ifdef HAVE_TESTRUNNER
50#include "UnitTestMain.hpp"
51#endif /*HAVE_TESTRUNNER*/
52
53/********************************************** Test classes **************************************/
54
55// Registers the fixture into the 'registry'
56CPPUNIT_TEST_SUITE_REGISTRATION( AtomIdSetUnittest );
57
58size_t AtomIdSetUnittest::MaxAtoms = 6;
59
60void AtomIdSetUnittest::setUp(){
61 // failing asserts should be thrown
62 ASSERT_DO(Assert::Throw);
63
64 atomVector.resize((size_t)MaxAtoms);
65 std::generate_n(atomVector.begin(), MaxAtoms,
66 boost::bind(&World::createAtom, boost::ref(World::getInstance())));
67}
68
69void AtomIdSetUnittest::tearDown()
70{
71 World::purgeInstance();
72}
73
74void AtomIdSetUnittest::inserteraseTest()
75{
76 // insert all
77 for (size_t i=0; i< MaxAtoms; ++i) {
78 atoms.insert(atomVector[i]);
79 }
80 CPPUNIT_ASSERT_EQUAL( (size_t)MaxAtoms, atoms.size() );
81
82 // erase them again
83 for (size_t i=0; i< MaxAtoms; ++i) {
84 atoms.erase(atomVector[i]);
85 }
86 CPPUNIT_ASSERT_EQUAL( (size_t)0, atoms.size() );
87
88 {
89 // use atomVector in cstor
90 AtomIdSet otherAtoms(atomVector);
91 CPPUNIT_ASSERT_EQUAL( (size_t)MaxAtoms, otherAtoms.size() );
92 }
93}
94
95void AtomIdSetUnittest::positionTest()
96{
97 // non-const iterators
98 CPPUNIT_ASSERT( atoms.begin() == atoms.end() );
99
100 // const iterators
101 {
102 AtomIdSet::const_iterator beg_iter = atoms.begin();
103 AtomIdSet::const_iterator end_iter = atoms.end();
104 CPPUNIT_ASSERT( beg_iter == end_iter );
105 }
106
107 // insert an element
108 atoms.insert(atomVector[0]);
109 CPPUNIT_ASSERT( atoms.begin() != atoms.end() );
110
111 {
112 AtomIdSet::const_iterator beg_iter = atoms.begin();
113 AtomIdSet::const_iterator end_iter = atoms.end();
114 CPPUNIT_ASSERT( beg_iter != end_iter );
115 ++beg_iter;
116 CPPUNIT_ASSERT( beg_iter == end_iter );
117 }
118}
119
120void AtomIdSetUnittest::containsTest()
121{
122 // search for atom
123 atoms.insert(atomVector[0]);
124 CPPUNIT_ASSERT( atoms.contains(atomVector[0]) );
125 atoms.erase(atomVector[0]);
126 CPPUNIT_ASSERT( !atoms.contains(atomVector[0]) );
127
128 // search for key
129 atoms.insert(atomVector[0]->getId());
130 CPPUNIT_ASSERT( atoms.contains(atomVector[0]->getId()) );
131 atoms.erase(atomVector[0]->getId());
132 CPPUNIT_ASSERT( !atoms.contains(atomVector[0]->getId()) );
133}
134
135void AtomIdSetUnittest::findTest()
136{
137 // search for atom
138 atoms.insert(atomVector[0]);
139 CPPUNIT_ASSERT( atoms.find(atomVector[0]) == atoms.begin() );
140 CPPUNIT_ASSERT( atoms.find(atomVector[0]) != atoms.end() );
141 atoms.erase(atomVector[0]);
142
143 // search for key
144 atoms.insert(atomVector[0]->getId());
145 CPPUNIT_ASSERT( atoms.find(atomVector[0]->getId()) == atoms.begin() );
146 CPPUNIT_ASSERT( atoms.find(atomVector[0]->getId()) != atoms.end() );
147 atoms.erase(atomVector[0]->getId());
148}
149
150
151void AtomIdSetUnittest::emptyTest()
152{
153 // initially empty
154 CPPUNIT_ASSERT( atoms.empty() );
155
156 // filled with one then no more
157 atoms.insert(atomVector[0]);
158 CPPUNIT_ASSERT( !atoms.empty() );
159
160 // erase and again empty
161 atoms.erase(atomVector[0]);
162 CPPUNIT_ASSERT( atoms.empty() );
163}
164
165void AtomIdSetUnittest::sizeTest()
166{
167 // initially empty
168 CPPUNIT_ASSERT_EQUAL( (size_t)0, atoms.size() );
169
170 // filled with one, then no more
171 atoms.insert(atomVector[0]);
172 CPPUNIT_ASSERT_EQUAL( (size_t)1, atoms.size() );
173
174 // erase and again empty
175 atoms.erase(atomVector[0]);
176 CPPUNIT_ASSERT_EQUAL( (size_t)0, atoms.size() );
177}
178
Note: See TracBrowser for help on using the repository browser.