Changeset 919c8a for src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp

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:

065a16

Parents:

1e565c

git-author:

Frederik Heber <heber@…> (05/09/13 13:40:51)

git-committer:

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

Message:

Removed energy_offset from PairPotential_Morse.

• regression test FitPotential with morse potential marked as XFAIL. This is required until we use new CompoundPotential in FitPotentialAction.

File:

• src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp (modified) (6 diffs)

src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp ¶

@@ -66 +66 @@
   ASSERT_DO(Assert::Throw);
 
-  // data is taken from gnuplot via set table "morse.dat" with
+  // data is taken from gnuplot via
   // g(x)=D*(1- exp(-a*(x-c)))**2+d
+  // set table "morse.dat"
+  // plot [1.89012:4.46595] g(x)
   a = 0.897888;
   c = 2.92953;
@@ -84 +86 @@
       4.46595;
   output +=
-      -78.5211,
-      -78.8049,
-      -78.935,
-      -78.9822,
-      -78.9867,
-      -78.971,
-      -78.9475,
-      -78.9225,
-      -78.899,
-      -78.8784;
+                        0.467226,
+                        0.183388,
+                        0.0532649,
+                        0.00609808,
+                        0.00160056,
+                        0.0172506,
+                        0.0407952,
+                        0.0658475,
+                        0.0893157,
+                        0.109914;
 
   CPPUNIT_ASSERT_EQUAL( input.size(), output.size() );
@@ -111 +113 @@
         (0)(1)
       ;
-  PairPotential_Morse Morse(types, a,c,D,d);
+  PairPotential_Morse Morse(types, a,c,D);
   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]);
@@ -132 +134 @@
         (0)(1)
       ;
-  PairPotential_Morse Morse(types, a,c,D,d);
+  PairPotential_Morse Morse(types, a,c,D);
   argument_t arg(argument_t::indices_t(0,1), argument_t::types_t(0,1), c);
   CPPUNIT_ASSERT(
@@ -154 +156 @@
         (0)(1)
       ;
-  PairPotential_Morse Morse(types, a,c,D,d);
+  PairPotential_Morse Morse(types, a,c,D);
   argument_t arg(argument_t::indices_t(0,1), argument_t::types_t(0,1), c);
   CPPUNIT_ASSERT(
@@ -186 +188 @@
       )
   );
-  CPPUNIT_ASSERT(
-      Helpers::isEqual(
-          1.,
-          Morse.parameter_derivative(
-              FunctionModel::arguments_t(1,arg),
-              3
-          )[0],
-          1.e+6
-      )
-  );
 }