source: src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.cpp@ 6ff62c

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 6ff62c was fbf143, checked in by Frederik Heber <heber@…>, 12 years ago

Placed Containers, Converter, and SetValues as subfolders into Summation.

  • also libMolecuilderFragmentationSummation is now a shared library, easing linkage to libMolecuilderJobs, and contains all of the three convenience libraries.
  • libMolecuilderFragmentationSetValues is now again convenience, as contained in ..Summation which in turn is shared.
  • KeySetsContainer right now is the link between lib..Summation and lib.. Fragmentation. Hence, we had to extract the module and change it into a shared library, as it is required by libMolecuilderJobs through ..Summation but also by ..Fragmentation that heavily relies on this container.
  • moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it is also contained in new shared library libMolecuilderFragmentation_ KeySetsContainer.
  • Property mode set to 100644
File size: 3.8 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 * SamplingGridPropertiesUnitTest.cpp
25 *
26 * Created on: Jul 29, 2012
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35using namespace std;
36
37#include <cppunit/CompilerOutputter.h>
38#include <cppunit/extensions/TestFactoryRegistry.h>
39#include <cppunit/ui/text/TestRunner.h>
40
41#include "SamplingGridPropertiesUnitTest.hpp"
42
43#include "CodePatterns/Assert.hpp"
44
45#ifdef HAVE_TESTRUNNER
46#include "UnitTestMain.hpp"
47#endif /*HAVE_TESTRUNNER*/
48
49/********************************************** Test classes **************************************/
50
51// Registers the fixture into the 'registry'
52CPPUNIT_TEST_SUITE_REGISTRATION( SamplingGridPropertiesTest );
53
54
55void SamplingGridPropertiesTest::setUp()
56{
57 // failing asserts should be thrown
58 ASSERT_DO(Assert::Throw);
59
60 // create the grid
61 const double begin[3] = { 0., 0., 0. };
62 const double end[3] = { 1., 1., 1. };
63 props = new SamplingGridProperties(begin, end, 2);
64}
65
66
67void SamplingGridPropertiesTest::tearDown()
68{
69 delete props;
70}
71
72/** UnitTest for isCompatible()
73 */
74void SamplingGridPropertiesTest::isCompatible_Test()
75{
76 const double begin[3] = { 0., 0., 0. };
77 const double otherbegin[3] = { 1., 0.1, -0.5 };
78 const double end[3] = { 1., 1., 1. };
79 const double otherend[3] = { 2., 2., 2. };
80
81 // create other props
82 SamplingGridProperties sameprops(begin, end, 2);
83 SamplingGridProperties otherprops(otherbegin, end, 2);
84 SamplingGridProperties anotherprops(begin, otherend, 2);
85 SamplingGridProperties moreotherprops(begin, end, 4);
86
87 // only checks for same level
88 CPPUNIT_ASSERT( props->isCompatible(*props) );
89 CPPUNIT_ASSERT( props->isCompatible(sameprops) );
90 CPPUNIT_ASSERT( sameprops.isCompatible(*props) );
91 CPPUNIT_ASSERT( props->isCompatible(otherprops) );
92 CPPUNIT_ASSERT( otherprops.isCompatible(*props) );
93 CPPUNIT_ASSERT( props->isCompatible(anotherprops) );
94 CPPUNIT_ASSERT( anotherprops.isCompatible(*props) );
95 CPPUNIT_ASSERT( !props->isCompatible(moreotherprops) );
96 CPPUNIT_ASSERT( !moreotherprops.isCompatible(*props) );
97}
98
99/** UnitTest for operator==()
100 */
101void SamplingGridPropertiesTest::equality_Test()
102{
103 const double begin[3] = { 0., 0., 0. };
104 const double otherbegin[3] = { 1., 0.1, -0.5 };
105 const double end[3] = { 1., 1., 1. };
106 const double otherend[3] = { 2., 2., 2. };
107
108 // create other props
109 SamplingGridProperties sameprops(begin, end, 2);
110 SamplingGridProperties otherprops(otherbegin, end, 2);
111 SamplingGridProperties anotherprops(begin, otherend, 2);
112 SamplingGridProperties moreotherprops(begin, end, 4);
113
114 // check for same level, begin, and end
115 CPPUNIT_ASSERT( *props == *props );
116 CPPUNIT_ASSERT( *props == sameprops );
117 CPPUNIT_ASSERT( sameprops == *props);
118 CPPUNIT_ASSERT( *props != otherprops);
119 CPPUNIT_ASSERT( otherprops != *props);
120 CPPUNIT_ASSERT( *props != anotherprops );
121 CPPUNIT_ASSERT( anotherprops != *props );
122 CPPUNIT_ASSERT( *props != moreotherprops );
123 CPPUNIT_ASSERT( moreotherprops != *props );
124}
125
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