source: src/unittests/manipulateAtomsTest.cpp@ a28a83

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 a28a83 was a1510d, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Merge branch 'FreddiesRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Patterns/Observer.cpp
molecuilder/src/World.cpp
molecuilder/src/boundary.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/AnalysisPairCorrelationUnitTest.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

  • Property mode set to 100644
File size: 3.6 KB
Line 
1/*
2 * manipulateAtomsTest.cpp
3 *
4 * Created on: Feb 18, 2010
5 * Author: crueger
6 */
7
8#include "manipulateAtomsTest.hpp"
9
10#include <cppunit/CompilerOutputter.h>
11#include <cppunit/extensions/TestFactoryRegistry.h>
12#include <cppunit/ui/text/TestRunner.h>
13#include <iostream>
14#include <boost/bind.hpp>
15
16#include "Descriptors/AtomDescriptor.hpp"
17#include "Descriptors/AtomIdDescriptor.hpp"
18#include "Actions/ManipulateAtomsProcess.hpp"
19#include "Actions/ActionRegistry.hpp"
20
21#include "World.hpp"
22#include "atom.hpp"
23
24// Registers the fixture into the 'registry'
25CPPUNIT_TEST_SUITE_REGISTRATION( manipulateAtomsTest );
26
27// some stubs
28class AtomStub : public atom {
29public:
30 AtomStub(int _id) :
31 atom(),
32 id(_id),
33 manipulated(false)
34 {}
35
36 virtual int getId(){
37 return id;
38 }
39
40 virtual void doSomething(){
41 manipulated = true;
42 }
43
44 bool manipulated;
45private:
46 int id;
47};
48
49class countObserver : public Observer{
50public:
51 countObserver() :
52 count(0)
53 {}
54 virtual ~countObserver(){}
55
56 void update(Observable *){
57 count++;
58 }
59
60 void subjectKilled(Observable *)
61 {}
62
63 int count;
64};
65
66// set up and tear down
67void manipulateAtomsTest::setUp(){
68 World::get();
69 for(int i=0;i<ATOM_COUNT;++i){
70 atoms[i]= new AtomStub(i);
71 World::get()->registerAtom(atoms[i]);
72 }
73}
74void manipulateAtomsTest::tearDown(){
75 World::destroy();
76 ActionRegistry::purgeRegistry();
77}
78
79// some helper functions
80static bool hasAll(std::vector<atom*> atoms,int min, int max, std::set<int> excluded = std::set<int>()){
81 for(int i=min;i<max;++i){
82 if(!excluded.count(i)){
83 std::vector<atom*>::iterator iter;
84 bool res=false;
85 for(iter=atoms.begin();iter!=atoms.end();++iter){
86 res |= (*iter)->getId() == i;
87 }
88 if(!res) {
89 cout << "Atom " << i << " missing in returned list" << endl;
90 return false;
91 }
92 }
93 }
94 return true;
95}
96
97static bool hasNoDuplicates(std::vector<atom*> atoms){
98 std::set<int> found;
99 std::vector<atom*>::iterator iter;
100 for(iter=atoms.begin();iter!=atoms.end();++iter){
101 int id = (*iter)->getId();
102 if(found.count(id))
103 return false;
104 found.insert(id);
105 }
106 return true;
107}
108
109static void operation(atom* _atom){
110 AtomStub *atom = dynamic_cast<AtomStub*>(_atom);
111 assert(atom);
112 atom->doSomething();
113}
114
115
116void manipulateAtomsTest::testManipulateSimple(){
117 ManipulateAtomsProcess *proc = World::get()->manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms());
118 proc->call();
119 std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
120 std::vector<atom*>::iterator iter;
121 for(iter=allAtoms.begin();iter!=allAtoms.end();++iter){
122 AtomStub *atom;
123 atom = dynamic_cast<AtomStub*>(*iter);
124 assert(atom);
125 CPPUNIT_ASSERT(atom->manipulated);
126 }
127}
128
129void manipulateAtomsTest::testManipulateExcluded(){
130 ManipulateAtomsProcess *proc = World::get()->manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms() && !AtomById(ATOM_COUNT/2));
131 proc->call();
132 std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
133 std::vector<atom*>::iterator iter;
134 for(iter=allAtoms.begin();iter!=allAtoms.end();++iter){
135 AtomStub *atom;
136 atom = dynamic_cast<AtomStub*>(*iter);
137 assert(atom);
138 if(atom->getId()!=(int)ATOM_COUNT/2)
139 CPPUNIT_ASSERT(atom->manipulated);
140 else
141 CPPUNIT_ASSERT(!atom->manipulated);
142 }
143}
144
145void manipulateAtomsTest::testObserver(){
146 countObserver *obs = new countObserver();
147 World::get()->signOn(obs);
148 ManipulateAtomsProcess *proc = World::get()->manipulateAtoms(boost::bind(operation,_1),"FOO",AllAtoms() && !AtomById(ATOM_COUNT/2));
149 proc->call();
150
151 CPPUNIT_ASSERT_EQUAL(1,obs->count);
152 World::get()->signOff(obs);
153 delete obs;
154}
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