Changeset 7c1091 for src/Potentials/unittests

Timestamp:

Jul 8, 2013, 2:22:03 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:

baccf6

Parents:

c5e63a

git-author:

Frederik Heber <heber@…> (05/09/13 19:25:45)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:03)

Message:

Extended CompoundPotential for multiple occurences of argument bunches.

• added HomologyGraph::hasGreaterEqualTimesAtomicNumber() has model might have multiple matching arguments within a single fragment.
• i.e. when there is more than one argument bunch for a given model. Hence, we check the stream whether upcoming arguments match current and next model. Note however that models are not necessarily sorted by particle_types' size. Hence, we must trick a little and need a specific map comparator.

File:

• src/Potentials/unittests/CompoundPotentialUnitTest.cpp (modified) (8 diffs)

src/Potentials/unittests/CompoundPotentialUnitTest.cpp

@@ -92 +92 @@
   }
 
-  // create graph
+  // create graph (i.e. this simulates a water molecule)
   {
     // add nodes
     nodes +=
-        std::make_pair(FragmentNode(0,1),1),
-        std::make_pair(FragmentNode(1,1),1);
+        std::make_pair(FragmentNode(0,2),1),
+        std::make_pair(FragmentNode(1,1),2);
 
     // add edges
     edges +=
-        std::make_pair(FragmentEdge(0,1),1);
+        std::make_pair(FragmentEdge(0,1),2);
 
     // construct graph
@@ -125 +125 @@
       4.46595;
   output +=
-      -78.5211,
-      -78.8049,
-      -78.935,
-      -78.9822,
-      -78.9867,
-      -78.971,
-      -78.9475,
-      -78.9225,
-      -78.899,
-      -78.8784;
+      2.*0.467226+d,
+      2.*0.183388+d,
+      2.*0.0532649+d,
+      2.*0.00609808+d,
+      2.*0.00160056+d,
+      2.*0.0172506+d,
+      2.*0.0407952+d,
+      2.*0.0658475+d,
+      2.*0.0893157+d,
+      2.*0.109914+d;
 
   CPPUNIT_ASSERT_EQUAL( input.size(), output.size() );
@@ -157 +157 @@
   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];
+    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];
     CPPUNIT_ASSERT(
         Helpers::isEqual(
@@ -177 +180 @@
 //  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]
+//  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.derivative( args )[0]
 //  CPPUNIT_ASSERT(
 //      Helpers::isEqual(
@@ -197 +203 @@
   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.parameter_derivative(
-            FunctionModel::arguments_t(1,arg),
+  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,
             0)[0];
     CPPUNIT_ASSERT(
@@ -214 +223 @@
     const double result =
         compound.parameter_derivative(
-            FunctionModel::arguments_t(1,arg),
+            args,
             1)[0];
     CPPUNIT_ASSERT(
@@ -227 +236 @@
     const double result =
         compound.parameter_derivative(
-            FunctionModel::arguments_t(1,arg),
+            args,
             2)[0];
     CPPUNIT_ASSERT(
@@ -240 +249 @@
     const double result =
         compound.parameter_derivative(
-            FunctionModel::arguments_t(1,arg),
+            args,
             3)[0];
     CPPUNIT_ASSERT(