source: src/Fragmentation/SetValues/unittests/IndexedVectorsUnitTest.cpp@ 302345

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 302345 was a67a04, checked in by Frederik Heber <heber@…>, 12 years ago

IndexedVector's cstor ignores -1 as indices.

  • this is to allow for ignoring the saturated hydrogens whose index is -1 in Force-Factors.dat and also to mark certain vectors as to drop.
  • -1 has been enumerated as DropIndex.
  • FragmentationAutomationAction now correctly parses forces also for the contained hydrogens due to specifically created IndexedVectors with index sets that also incorporate hydrogens.
  • Property mode set to 100644
File size: 5.4 KB
RevLine 
[7d92f1]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 * IndexedVectorsUnitTest.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 "IndexedVectorsUnitTest.hpp"
42
43#include <cmath>
44#include <limits>
45
46#include <boost/assign.hpp>
47
48
49#include "CodePatterns/Assert.hpp"
50
51#ifdef HAVE_TESTRUNNER
52#include "UnitTestMain.hpp"
53#endif /*HAVE_TESTRUNNER*/
54
55using namespace boost::assign;
56
57/********************************************** Test classes **************************************/
58
59// Registers the fixture into the 'registry'
60CPPUNIT_TEST_SUITE_REGISTRATION( IndexedVectorsTest );
61
62
63void IndexedVectorsTest::setUp()
64{
65 // failing asserts should be thrown
66 ASSERT_DO(Assert::Throw);
67
68 // create two vector_t
69 ones += 1.,1.,1.;
70 twos += 2.,2.,2.;
71 threes += 3.,3.,3.;
72 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, ones.size() );
73 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, twos.size() );
74 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, threes.size() );
75
76 // create vectors
77
78 IndexedVectors::vectors_t vectors;
79 vectors.push_back(ones);
80 vectors.push_back(twos);
81 IndexedVectors::vectors_t othervectors;
82 othervectors.push_back(threes);
83 othervectors.push_back(threes);
84
85 // create two indices
86 IndexedVectors::indices_t indices;
87 indices += 1,2;
88 IndexedVectors::indices_t otherindices;
89 otherindices += 1,3;
90
91 // create indexed vectors
92 ivectors = new IndexedVectors(indices, vectors);
93 otherivectors = new IndexedVectors(otherindices, othervectors);
94}
95
96
97void IndexedVectorsTest::tearDown()
98{
99 delete ivectors;
100 delete otherivectors;
101}
102
[a67a04]103
104/** UnitTest for cstor's
105 */
106void IndexedVectorsTest::Constructor_Test()
107{
108 // check whether -1 is dropped
109 IndexedVectors::indices_t indices;
110 indices += 1,-1,3;
111 IndexedVectors::vectors_t vectors;
112 vectors.push_back(ones);
113 vectors.push_back(twos);
114 vectors.push_back(threes);
115 IndexedVectors testivectors(indices, vectors);
116
117 CPPUNIT_ASSERT_EQUAL( (size_t)2, testivectors.vectors.size() );
118 CPPUNIT_ASSERT_EQUAL( ones, testivectors.vectors[1] );
119 CPPUNIT_ASSERT_EQUAL( threes, testivectors.vectors[3] );
120 CPPUNIT_ASSERT( testivectors.vectors.find(-1) == testivectors.vectors.end() );
121}
122
[7d92f1]123/** UnitTest for operator+=()
124 */
125void IndexedVectorsTest::operatorPlusEqual_Test()
126{
127 // safeguard initial sizes
128 CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->vectors.size() );
129 CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
130
131 // perform operation
132 *ivectors += *otherivectors;
133
134 // check new and ole sizes
135 CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->vectors.size() );
136 CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
137
138 // then check result
139 IndexedVectors::vector_t result( IndexedVectors::nullvector );
140 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, result.size() );
141 for (size_t i=0; i<IndexedVectors::FixedSize; ++i)
142 result[i] = ones[i] + threes[i];
143 for (IndexedVectors::indexedvectors_t::const_iterator iter = ivectors->vectors.begin();
144 iter != ivectors->vectors.end(); ++iter) {
145 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, iter->second.size() );
146 }
147 CPPUNIT_ASSERT_EQUAL( result, ivectors->vectors[1] );
148 CPPUNIT_ASSERT_EQUAL( twos, ivectors->vectors[2] );
149 CPPUNIT_ASSERT_EQUAL( threes, ivectors->vectors[3] );
150}
151
152/** UnitTest for operator-=()
153 */
154void IndexedVectorsTest::operatorMinusEqual_Test()
155{
156 // safeguard initial sizes
157 CPPUNIT_ASSERT_EQUAL( (size_t)2, ivectors->vectors.size() );
158 CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
159
160 // perform operation
161 *ivectors -= *otherivectors;
162
163 // check new and ole sizes
164 CPPUNIT_ASSERT_EQUAL( (size_t)3, ivectors->vectors.size() );
165 CPPUNIT_ASSERT_EQUAL( (size_t)2, otherivectors->vectors.size() );
166
167 // then check result
168 IndexedVectors::vector_t result( IndexedVectors::nullvector );
169 IndexedVectors::vector_t thirdresult( IndexedVectors::nullvector );
170 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, result.size() );
171 for (size_t i=0; i<IndexedVectors::FixedSize; ++i) {
172 result[i] = ones[i] - threes[i];
173 thirdresult[i] = -threes[i];
174 }
175 for (IndexedVectors::indexedvectors_t::const_iterator iter = ivectors->vectors.begin();
176 iter != ivectors->vectors.end(); ++iter) {
177 CPPUNIT_ASSERT_EQUAL( IndexedVectors::FixedSize, iter->second.size() );
178 }
179 CPPUNIT_ASSERT_EQUAL( result, ivectors->vectors[1] );
180 CPPUNIT_ASSERT_EQUAL( twos, ivectors->vectors[2] );
181 CPPUNIT_ASSERT_EQUAL( thirdresult, ivectors->vectors[3] );
182}
183
Note: See TracBrowser for help on using the repository browser.