Changeset a5551b for src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

Timestamp:

Nov 4, 2009, 2:54:31 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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:

c9bce3e

Parents:

eecd33

Message:

Closed ticket #48 (AnalysisCorrelation...() take MoleculeListClass instead of molecule).

• ParseCommandLineOptions() - case C: ActiveFlag ist set for all but the boundary molecule (i.e. the biggest).
• changed parameters of PairCorrelation(), CorrelationToPoint(), CorrelationToSurface()
• adapted unit tests: AnalysisPairCorrelationUnitTest, AnalysisPairCorrelationUnitTest, AnalysisCorrelationToPointUnitTest

• MISSING: AnalysisCorrelationToSurfaceUnitTest yet only deals with a single molecule instead of multiple ones ...

File:

• src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) (9 diffs)

src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp

@@ -33 +33 @@
 
   // init private all pointers to zero
+  TestList = NULL;
   TestMolecule = NULL;
   hydrogen = NULL;
@@ -40 +41 @@
   Surface = NULL;
   LC = NULL;
-
 
   // construct element
@@ -79 +79 @@
   CPPUNIT_ASSERT_EQUAL( TestMolecule->AtomCount, 4 );
 
+  TestList = new MoleculeListClass;
+  TestMolecule->ActiveFlag = true;
+  TestList->insert(TestMolecule);
+
   // init tesselation and linked cell
   Surface = new Tesselation;
@@ -121 +125 @@
 
   // remove
-  delete(TestMolecule);
+  delete(TestList);
   delete(Surface);
   // note that all the atoms are cleaned by TestMolecule
@@ -133 +137 @@
 {
   // do the pair correlation
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, hydrogen, Surface, LC );
   CPPUNIT_ASSERT( surfacemap != NULL );
   CPPUNIT_ASSERT_EQUAL( (size_t)4, surfacemap->size() );
@@ -141 +145 @@
 {
   BinPairMap::iterator tester;
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, hydrogen, Surface, LC );
   // put pair correlation into bins and check with no range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
@@ -155 +159 @@
 {
   BinPairMap::iterator tester;
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, hydrogen, Surface, LC );
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, hydrogen, Surface, LC );
   // ... and check with [0., 2.] range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 2. );
@@ -172 +176 @@
 {
   BinPairMap::iterator tester;
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, carbon, Surface, LC );
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, carbon, Surface, LC );
   // put pair correlation into bins and check with no range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, 0., 0. );
@@ -190 +194 @@
 {
   BinPairMap::iterator tester;
-  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestMolecule, carbon, Surface, LC );
+  surfacemap = CorrelationToSurface( (ofstream *)&cout, TestList, carbon, Surface, LC );
   // ... and check with [0., 2.] range
   binmap = BinData( (ofstream *)&cout, surfacemap, 0.5, -2., 4. );