Changeset dbcc47 for src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp

Timestamp:

Feb 27, 2013, 12:43:09 PM (12 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:

3d2559

Parents:

863456

git-author:

Frederik Heber <heber@…> (12/14/12 15:58:28)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:43:09)

Message:

Arguments for PairPotential_Angle were used in wrong order.

File:

• src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp (modified) (5 diffs)

src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp

@@ -60 +60 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( PairPotential_AngleTest );
 
+const double spring_constant = .5;
+const double offset = .1;
 
 void PairPotential_AngleTest::setUp()
@@ -72 +74 @@
   FunctionModel::arguments_t tempvector(3);
   tempvector[0] = argument_t( std::make_pair(0,1), std::make_pair(0,1), 1.);
-  tempvector[1] = argument_t( std::make_pair(0,2), std::make_pair(0,1), 1.);
-  tempvector[2] = argument_t( std::make_pair(1,2), std::make_pair(1,1), 0.);
+  tempvector[1] = argument_t( std::make_pair(1,2), std::make_pair(1,1), 0.);
+  tempvector[2] = argument_t( std::make_pair(0,2), std::make_pair(0,1), 1.);
   for (angles_t::const_iterator iter = angles.begin(); iter != angles.end(); ++iter) {
-    tempvector[2].distance = sqrt(-(2.*(*iter)-2.));//1.+1.-x/(2.*1.*1.)
+    tempvector[1].distance = sqrt(-(2.*(*iter)-2.));//1.+1.-x/(2.*1.*1.)
     input += tempvector;
   }
   output +=
-      .5*0.25+.1,
-      .5*0.16+.1,
-      .5*0.09+.1,
-      .5*0.04+.1,
-      .5*0.01+.1,
-      .5*0.+.1,
-      .5*0.01+.1,
-      .5*0.04+.1,
-      .5*0.09+.1,
-      .5*0.16+.1,
-      .5*0.25+.1;
+      spring_constant*0.25+offset,
+      spring_constant*0.16+offset,
+      spring_constant*0.09+offset,
+      spring_constant*0.04+offset,
+      spring_constant*0.01+offset,
+      spring_constant*0.+offset,
+      spring_constant*0.01+offset,
+      spring_constant*0.04+offset,
+      spring_constant*0.09+offset,
+      spring_constant*0.16+offset,
+      spring_constant*0.25+offset;
 
   CPPUNIT_ASSERT_EQUAL( input.size(), output.size() );
@@ -107 +109 @@
         (0)(1)(1)
       ;
-  PairPotential_Angle angle(types, .5,0.,.1);
+  PairPotential_Angle angle(types, spring_constant,0.,offset);
   for (size_t index = 0; index < input.size(); ++index) {
+    const PairPotential_Angle::results_t result =
+        angle( input[index] );
     CPPUNIT_ASSERT(
         Helpers::isEqual(
             output[index],
-            angle( input[index] )[0]
+            result[0]
         )
     );
@@ -126 +130 @@
         (0)(1)(1)
       ;
-  PairPotential_Angle angle(types, .5,0.,.1);
+  PairPotential_Angle angle(types, spring_constant,0.,offset);
   CPPUNIT_ASSERT(
       Helpers::isEqual(
@@ -147 +151 @@
         (0)(1)(1)
       ;
-  PairPotential_Angle angle(types, .5,0.,.1);
+  PairPotential_Angle angle(types, spring_constant,0.,offset);
   CPPUNIT_ASSERT(
       Helpers::isEqual(