Changeset cb2146 for src/unittests/AtomDescriptorTest.cpp

Timestamp:

Mar 5, 2010, 1:45:35 PM (15 years ago)

Author:

Saskia Metzler <metzler@…>

Branches:

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

Children:

9131f3

Parents:

7dc102 (diff), 31af19 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

solve merge conflict

Merge commit 'till/StructureRefactoring' into StateAndFormatParser

Conflicts:

molecuilder/src/unittests/Makefile.am

File:

• src/unittests/AtomDescriptorTest.cpp (moved) (moved from src/unittests/DescriptorUnittest.cpp ) (8 diffs)

src/unittests/AtomDescriptorTest.cpp

@@ -6 +6 @@
  */
 
-#include "DescriptorUnittest.hpp"
+#include "AtomDescriptorTest.hpp"
 
 #include <cppunit/CompilerOutputter.h>
@@ -25 +25 @@
 /********************************************** Test classes **************************************/
 // Registers the fixture into the 'registry'
-CPPUNIT_TEST_SUITE_REGISTRATION( DescriptorUnittest );
+CPPUNIT_TEST_SUITE_REGISTRATION( AtomDescriptorTest );
 
 // set up and tear down
-void DescriptorUnittest::setUp(){
+void AtomDescriptorTest::setUp(){
   World::get();
   for(int i=0;i<ATOM_COUNT;++i){
     atoms[i]= World::get()->createAtom();
-    atomIds[i] = atoms[i]->getId();
+    atomIds[i]= atoms[i]->getId();
   }
 }
-void DescriptorUnittest::tearDown(){
+
+void AtomDescriptorTest::tearDown(){
   World::destroy();
 }
 
 // some helper functions
-bool hasAll(std::vector<atom*> atoms,int ids[ATOM_COUNT], std::set<int> excluded = std::set<int>()){
+static bool hasAllAtoms(std::vector<atom*> atoms,atomId_t ids[ATOM_COUNT], std::set<atomId_t> excluded = std::set<atomId_t>()){
   for(int i=0;i<ATOM_COUNT;++i){
-    int id = ids[i];
+    atomId_t id = ids[i];
     if(!excluded.count(id)){
       std::vector<atom*>::iterator iter;
@@ -58 +59 @@
 }
 
-bool hasNoDuplicates(std::vector<atom*> atoms){
-  std::set<int> found;
+static bool hasNoDuplicateAtoms(std::vector<atom*> atoms){
+  std::set<atomId_t> found;
   std::vector<atom*>::iterator iter;
   for(iter=atoms.begin();iter!=atoms.end();++iter){
@@ -71 +72 @@
 
 
-void DescriptorUnittest::AtomBaseSetsTest(){
+void AtomDescriptorTest::AtomBaseSetsTest(){
   std::vector<atom*> allAtoms = World::get()->getAllAtoms(AllAtoms());
-  CPPUNIT_ASSERT_EQUAL( true , hasAll(allAtoms,atomIds));
-  CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(allAtoms));
+  CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(allAtoms,atomIds));
+  CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(allAtoms));
 
   std::vector<atom*> noAtoms = World::get()->getAllAtoms(NoAtoms());
   CPPUNIT_ASSERT_EQUAL( true , noAtoms.empty());
 }
-void DescriptorUnittest::AtomIdTest(){
+void AtomDescriptorTest::AtomIdTest(){
   // test Atoms from boundaries and middle of the set
   atom* testAtom;
@@ -93 +94 @@
 
   // find some ID that has not been created
-  int outsideId =-1;
+  atomId_t outsideId=0;
   bool res = false;
-  while(!res) {
-    ++outsideId;
+  for(outsideId=0;!res;++outsideId) {
     res = true;
     for(int i = 0; i < ATOM_COUNT; ++i){
@@ -106 +106 @@
   CPPUNIT_ASSERT(!testAtom);
 }
-void DescriptorUnittest::AtomCalcTest(){
+void AtomDescriptorTest::AtomCalcTest(){
   // test some elementary set operations
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()||NoAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
-    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
+    CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
+    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
   }
 
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(NoAtoms()||AllAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
-    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
+    CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
+    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
   }
 
@@ -137 +137 @@
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(!NoAtoms());
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds));
-    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
+    CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds));
+    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
   }
 
@@ -144 +144 @@
   {
     std::vector<atom*> testAtoms = World::get()->getAllAtoms(AllAtoms()&&(!AtomById(atomIds[ATOM_COUNT/2])));
-    std::set<int> excluded;
+    std::set<atomId_t> excluded;
     excluded.insert(atomIds[ATOM_COUNT/2]);
-    CPPUNIT_ASSERT_EQUAL( true , hasAll(testAtoms,atomIds,excluded));
-    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicates(testAtoms));
+    CPPUNIT_ASSERT_EQUAL( true , hasAllAtoms(testAtoms,atomIds,excluded));
+    CPPUNIT_ASSERT_EQUAL( true , hasNoDuplicateAtoms(testAtoms));
     CPPUNIT_ASSERT_EQUAL( (size_t)(ATOM_COUNT-1), testAtoms.size());
   }