Changeset 7e5b94 for src/Potentials/unittests

Timestamp:

Jul 8, 2013, 2:22:02 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:

1e565c

Parents:

cf4905

git-author:

Frederik Heber <heber@…> (05/09/13 13:21:58)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:02)

Message:

CompoundPotential now combines ConstantPotential and PairPotential_Morse successfully.

• we set PairPotential_Morse::energy_offset to 0 as default value, but we need to remove the offsets fully from all potentials.

File:

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

src/Potentials/unittests/CompoundPotentialUnitTest.cpp

@@ -50 +50 @@
 #include "Potentials/PotentialFactory.hpp"
 #include "Potentials/PotentialRegistry.hpp"
+#include "Potentials/Specifics/ConstantPotential.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
 
@@ -80 +81 @@
     PotentialRegistry::getInstance().registerInstance(morse);
     morse = NULL;
+  }
+  // register ConstantPotential with registry
+  {
+    ConstantPotential::ParticleTypes_t types;
+    EmpiricalPotential *constant =
+        PotentialFactory::getInstance().createInstance(
+            std::string("constant"), types);
+    PotentialRegistry::getInstance().registerInstance(constant);
+    constant = NULL;
   }
 
@@ -144 +154 @@
   CompoundPotential compound(*graph);
   CompoundPotential::parameters_t params;
-  params += a,c,D,d;
+  params += d,a,c,D;
   compound.setParameters(params);
   for (size_t index = 0; index < input.size(); ++index) {
     argument_t arg(argument_t::indices_t(0,1), argument_t::types_t(0,1), input[index]);
+    const double result = compound( FunctionModel::arguments_t(1,arg) )[0];
     CPPUNIT_ASSERT(
         Helpers::isEqual(
             output[index],
-            compound( FunctionModel::arguments_t(1,arg) )[0],
+            result,
             1.e-4/std::numeric_limits<double>::epsilon() // only compare four digits
         )
@@ -164 +175 @@
 //  CompoundPotential compound(*graph);
 //  CompoundPotential::parameters_t params;
-//  params += a,c,D,d;
+//  params += d,a,c,D;
 //  compound.setParameters(params);
 //  argument_t arg(argument_t::indices_t(0,1), argument_t::types_t(0,1), c);
+//  const double result = compound.derivative(FunctionModel::arguments_t(1,arg))[0]
 //  CPPUNIT_ASSERT(
 //      Helpers::isEqual(
 //          0.,
-//          compound.derivative(
-//              FunctionModel::arguments_t(1,arg)
-//          )[0],
+//          result,
 //          1.e+6
 //      )
@@ -185 +195 @@
   CompoundPotential compound(*graph);
   CompoundPotential::parameters_t params;
-  params += a,c,D,d;
+  params += d,a,c,D;
   compound.setParameters(params);
   argument_t arg(argument_t::indices_t(0,1), argument_t::types_t(0,1), c);
-  CPPUNIT_ASSERT(
-      Helpers::isEqual(
-          0.,
-          compound.parameter_derivative(
-              FunctionModel::arguments_t(1,arg),
-              0
-          )[0],
-          1.e+6
-      )
-  );
-  CPPUNIT_ASSERT(
-      Helpers::isEqual(
-          0.,
-          compound.parameter_derivative(
-              FunctionModel::arguments_t(1,arg),
-              1
-          )[0],
-          1.e+6
-      )
-  );
-  CPPUNIT_ASSERT(
-      Helpers::isEqual(
-          0.,
-          compound.parameter_derivative(
-              FunctionModel::arguments_t(1,arg),
-              2
-          )[0],
-          1.e+6
-      )
-  );
-  CPPUNIT_ASSERT(
-      Helpers::isEqual(
-          1.,
-          compound.parameter_derivative(
-              FunctionModel::arguments_t(1,arg),
-              3
-          )[0],
-          1.e+6
-      )
-  );
-}
+  {
+    const double result =
+        compound.parameter_derivative(
+            FunctionModel::arguments_t(1,arg),
+            0)[0];
+    CPPUNIT_ASSERT(
+        Helpers::isEqual(
+            1.,
+            result,
+            1.e+6
+        )
+    );
+  }
+  {
+    const double result =
+        compound.parameter_derivative(
+            FunctionModel::arguments_t(1,arg),
+            1)[0];
+    CPPUNIT_ASSERT(
+        Helpers::isEqual(
+            0.,
+            result,
+            1.e+6
+        )
+    );
+  }
+  {
+    const double result =
+        compound.parameter_derivative(
+            FunctionModel::arguments_t(1,arg),
+            2)[0];
+    CPPUNIT_ASSERT(
+        Helpers::isEqual(
+            0.,
+            result,
+            1.e+6
+        )
+    );
+  }
+  {
+    const double result =
+        compound.parameter_derivative(
+            FunctionModel::arguments_t(1,arg),
+            3)[0];
+    CPPUNIT_ASSERT(
+        Helpers::isEqual(
+            0.,
+            result,
+            1.e+6
+        )
+    );
+  }
+}