Changeset e1fe7e for src/Potentials/unittests

Timestamp:

Jun 27, 2014, 9:32:55 PM (11 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:

550f2a

Parents:

16227a

git-author:

Frederik Heber <heber@…> (02/27/14 20:15:41)

git-committer:

Frederik Heber <heber@…> (06/27/14 21:32:55)

Message:

FunctionModel now uses list_of_arguments to split sequence of subsets of distances.

• this fixes ambiguities with the set of distances: Imagine the distances within a water molecule as OH (A) and HH (B). We then may have a sequence of argument_t as AABAAB. And with the current implementation of CompoundPotential::splitUpArgumentsByModels() we would always choose the latter (and more complex) model. Hence, we make two calls to TriplePotential_Angle, instead of calls twice to PairPotential_Harmonic for A, one to PairPotential_Harmonic for B, and once to TriplePotential_Angle for AAB.
• now, we new list looks like A,A,B,AAB where each tuple of distances can be uniquely associated with a specific potential.
• changed signatures of EmpiricalPotential::operator(), ::derivative(), ::parameter_derivative(). This involved changing all of the current specific potentials and CompoundPotential.
• TrainingData must discern between the InputVector_t (just all distances) and the FilteredInputVector_t (tuples of subsets of distances).
• FunctionApproximation now has list_of_arguments_t as parameter to evaluate() and evaluate_derivative().
• DOCU: docu change in TrainingData.

File:

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

src/Potentials/unittests/CompoundPotentialUnitTest.cpp

@@ -159 +159 @@
     argument_t firstarg(argument_t::indices_t(0,1), argument_t::types_t(0,1), input[index]);
     argument_t secondarg(argument_t::indices_t(0,2), argument_t::types_t(0,1), input[index]);
-    FunctionModel::arguments_t args;
-    args += firstarg,secondarg;
-    const double result = compound( args )[0];
+    FunctionModel::list_of_arguments_t listargs;
+    listargs += FunctionModel::arguments_t(1,firstarg),FunctionModel::arguments_t(1,secondarg);
+    const double result = compound( listargs )[0];
     CPPUNIT_ASSERT(
         Helpers::isEqual(
@@ -205 +205 @@
   argument_t firstarg(argument_t::indices_t(0,1), argument_t::types_t(0,1), c);
   argument_t secondarg(argument_t::indices_t(0,2), argument_t::types_t(0,1), c);
-  FunctionModel::arguments_t args;
-  args += firstarg,secondarg;
-  {
-    const double result =
-        compound.parameter_derivative(
-            args,
+  FunctionModel::list_of_arguments_t listargs;
+  listargs += FunctionModel::arguments_t(1,firstarg),FunctionModel::arguments_t(1,secondarg);
+  {
+    const double result =
+        compound.parameter_derivative(
+            listargs,
             0)[0];
     CPPUNIT_ASSERT(
@@ -223 +223 @@
     const double result =
         compound.parameter_derivative(
-            args,
+            listargs,
             1)[0];
     CPPUNIT_ASSERT(
@@ -236 +236 @@
     const double result =
         compound.parameter_derivative(
-            args,
+            listargs,
             2)[0];
     CPPUNIT_ASSERT(
@@ -249 +249 @@
     const double result =
         compound.parameter_derivative(
-            args,
+            listargs,
             3)[0];
     CPPUNIT_ASSERT(