Changeset 691be4 for src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

Timestamp:

Feb 25, 2013, 5:28:58 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:

1f3b2a

Parents:

d94e7e

git-author:

Frederik Heber <heber@…> (11/26/12 22:23:13)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:28:58)

Message:

FunctionArgument now contains charges, too, and rewrote Extractors accordingly.

• gatherDistancesFromFragment is now what we mostly want: Returns exactly the arguments in the way we specify.
• PairPotential_AngleUnitTest now has gives additional types to potential's cstor.

File:

• src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) (5 diffs)

src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

@@ -84 +84 @@
   }
 
+  // create charges
+  Fragment::charges_t charges;
+  charges += 6., 6., 1., 1., 1.;
+
   // create distances
   FunctionModel::arguments_t args =
-      Extractors::gatherAllDistanceArguments(positions, 0);
+      Extractors::gatherAllDistanceArguments(positions, charges, 0);
   CPPUNIT_ASSERT_EQUAL( (size_t)(5*4), args.size() );
 
@@ -94 +98 @@
 }
 
-/** UnitTest for gatherPositionOfTuples()
+/** UnitTest for gatherPositionsFromFragment()
  */
-void ExtractorsTest::gatherPositionOfTuplesTest()
+void ExtractorsTest::gatherPositionsFromFragmentTest()
 {
   // create positions
@@ -110 +114 @@
   charges += 6., 6., 1., 1., 1.;
 
-  // create Fragment
-  Fragment fragment(positions, charges);
+  {
+    // extract carbon pairs
+    Fragment::charges_t carbonpair;
+    carbonpair += 6.,6.;
+    Fragment::positions_t filtered_positions =
+        Extractors::gatherPositionsFromFragment(positions, charges, carbonpair);
+    CPPUNIT_ASSERT_EQUAL( (size_t)2, filtered_positions.size() );
+  }
+
+  {
+    // extract hydrogen triple
+    Fragment::charges_t hydrogentriple;
+    hydrogentriple += 1.,1.,1.;
+    Fragment::positions_t filtered_positions =
+        Extractors::gatherPositionsFromFragment(positions, charges, hydrogentriple);
+    CPPUNIT_ASSERT_EQUAL( (size_t)3, filtered_positions.size() );
+  }
+}
+
+/** UnitTest for gatherDistancesFromFragment()
+ */
+void ExtractorsTest::gatherDistancesFromFragmentTest()
+{
+  // create positions
+  Fragment::positions_t positions;
+  Fragment::position_t pos(3, 0.);
+  for (double i = 0; i < 5; i+=1.) {
+    pos[0] = i;
+    positions.push_back(pos);
+  }
+
+  // create charges
+  Fragment::charges_t charges;
+  charges += 6., 6., 1., 1., 1.;
 
   {
@@ -118 +154 @@
     carbonpair += 6.,6.;
     FunctionModel::arguments_t args =
-        Extractors::gatherAllSymmetricDistanceArguments(
-            Extractors::gatherPositionOfTuples(fragment, carbonpair),
-            0
-        );
+        Extractors::gatherDistancesFromFragment(positions, charges, carbonpair, 0);
     CPPUNIT_ASSERT_EQUAL( (size_t)1, args.size() );
-    CPPUNIT_ASSERT_EQUAL( 1., args[0].distance );
   }
 
@@ -131 +163 @@
     hydrogentriple += 1.,1.,1.;
     FunctionModel::arguments_t args =
-        Extractors::reorderArgumentsByIncreasingDistance(
-            Extractors::gatherAllSymmetricDistanceArguments(
-                Extractors::gatherPositionOfTuples(fragment, hydrogentriple),
-                0
-            )
-        );
+        Extractors::gatherDistancesFromFragment(positions, charges, hydrogentriple, 0);
     CPPUNIT_ASSERT_EQUAL( (size_t)3, args.size() );
-    CPPUNIT_ASSERT_EQUAL( 1., args[0].distance );
-    CPPUNIT_ASSERT_EQUAL( 1., args[1].distance );
-    CPPUNIT_ASSERT_EQUAL( 2., args[2].distance );
   }
 }