source: src/unittests/AtomDescriptorTest.cpp@ 9879f6

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 9879f6 was 57adc7, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added methods to query Molecules by ID

  • Property mode set to 100644
File size: 4.8 KB
Line 
1/*
2 * DescriptorUnittest.cpp
3 *
4 * Created on: Feb 9, 2010
5 * Author: crueger
6 */
7
8#include "AtomDescriptorTest.hpp"
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13#include <iostream>
14
15#include <Descriptors/AtomDescriptor.hpp>
16#include <Descriptors/AtomIdDescriptor.hpp>
17
18#include "World.hpp"
19#include "atom.hpp"
20
21#ifdef HAVE_TESTRUNNER
22#include "UnitTestMain.hpp"
23#endif /*HAVE_TESTRUNNER*/
24
25/********************************************** Test classes **************************************/
26// Registers the fixture into the 'registry'
27CPPUNIT_TEST_SUITE_REGISTRATION( AtomDescriptorTest );
28
29// set up and tear down
30void AtomDescriptorTest::setUp(){
31 World::get();
32 for(int i=0;i<ATOM_COUNT;++i){
33 atoms[i]= World::get()->createAtom();
34 atomIds[i]= atoms[i]->getId();
35 }
36}
37
38void AtomDescriptorTest::tearDown(){
39 World::destroy();
40}
41
42// some helper functions
43static bool hasAllAtoms(std::vector<atom*> atoms,atomId_t ids[ATOM_COUNT], std::set<atomId_t> excluded = std::set<atomId_t>()){
44 for(int i=0;i<ATOM_COUNT;++i){
45 atomId_t id = ids[i];
46 if(!excluded.count(id)){
47 std::vector<atom*>::iterator iter;
48 bool res=false;
49 for(iter=atoms.begin();iter!=atoms.end();++iter){
50 res |= (*iter)->getId() == id;
51 }
52 if(!res) {
53 cout << "Atom " << id << " missing in returned list" << endl;
54 return false;
55 }
56 }
57 }
58 return true;
59}
60
61static bool hasNoDuplicateAtoms(std::vector<atom*> atoms){
62 std::set<atomId_t> found;
63 std::vector<atom*>::iterator iter;
64 for(iter=atoms.begin();iter!=atoms.end();++iter){
65 int id = (*iter)->getId();
66 if(found.count(id))
67 return false;
68 found.insert(id);
69 }
70 return true;
71}
72
73
74void AtomDescriptorTest::AtomBaseSetsTest(){
75 std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
76 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(allAtoms,atomIds));
77 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(allAtoms));
78
79 std::vector<atom*> noAtoms = World::get()->getAllAtoms(NoAtoms());
80 CPPUNIT_ASSERT_EQUAL( true , noAtoms.empty());
81}
82void AtomDescriptorTest::AtomIdTest(){
83 // test Atoms from boundaries and middle of the set
84 atom* testAtom;
85 testAtom = World::get()->getAtom(AtomById(atomIds[0]));
86 CPPUNIT_ASSERT(testAtom);
87 CPPUNIT_ASSERT_EQUAL( atomIds[0], testAtom->getId());
88 testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT/2]));
89 CPPUNIT_ASSERT(testAtom);
90 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtom->getId());
91 testAtom = World::get()->getAtom(AtomById(atomIds[ATOM_COUNT-1]));
92 CPPUNIT_ASSERT(testAtom);
93 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT-1], testAtom->getId());
94
95 // find some ID that has not been created
96 atomId_t outsideId=0;
97 bool res = false;
98 for(outsideId=0;!res;++outsideId) {
99 res = true;
100 for(int i = 0; i < ATOM_COUNT; ++i){
101 res &= atomIds[i]!=outsideId;
102 }
103 }
104 // test from outside of set
105 testAtom = World::get()->getAtom(AtomById(outsideId));
106 CPPUNIT_ASSERT(!testAtom);
107}
108void AtomDescriptorTest::AtomCalcTest(){
109 // test some elementary set operations
110 {
111 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()||NoAtoms());
112 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
113 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
114 }
115
116 {
117 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||AllAtoms());
118 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
119 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
120 }
121
122 {
123 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()&&AllAtoms());
124 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
125 }
126
127 {
128 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&NoAtoms());
129 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
130 }
131
132 {
133 std::vector<atom*> testAtoms = World::get()->getAllAtoms(!AllAtoms());
134 CPPUNIT_ASSERT_EQUAL( true , testAtoms.empty());
135 }
136
137 {
138 std::vector<atom*> testAtoms = World::get()->getAllAtoms(!NoAtoms());
139 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
140 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
141 }
142
143 // exclude and include some atoms
144 {
145 std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(atomIds[ATOM_COUNT/2])));
146 std::set<atomId_t> excluded;
147 excluded.insert(atomIds[ATOM_COUNT/2]);
148 CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds,excluded));
149 CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
150 CPPUNIT_ASSERT_EQUAL( (size_t)(ATOM_COUNT-1), testAtoms.size());
151 }
152
153 {
154 std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||(AtomById(atomIds[ATOM_COUNT/2])));
155 CPPUNIT_ASSERT_EQUAL( (size_t)1, testAtoms.size());
156 CPPUNIT_ASSERT_EQUAL( atomIds[ATOM_COUNT/2], testAtoms[0]->getId());
157 }
158}
Note: See TracBrowser for help on using the repository browser.