Changeset 1155ba for src/Potentials

Timestamp:

Nov 11, 2016, 2:25:36 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

f45a91

Parents:

f5dbea

git-author:

Frederik Heber <heber@…> (10/08/16 07:56:22)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:36)

Message:

Converted filterArguments... into faster filter, renamed other to ..ByBindingModel.

• there are now two filters: One filters by list of particles types and is meant for simple pair potentials. The other one filters (and reorders) by the binding model. This takes more computation time but is required for more complex potentials.
• TESTFIX: This allows morse and harmonic pair potentials tests to pass again, removed XFAIL from the corresponding regression tests.

Location:

src/Potentials/Specifics

Files:

• FourBodyPotential_Torsion.cpp (modified) (1 diff)
• ThreeBodyPotential_Angle.cpp (modified) (1 diff)

src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

@@ -275 +275 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Extractors::reorderArgumentsByParticleTypes,
-        boost::bind(&Extractors::filterArgumentsByParticleTypes,
-            _2, _1,
-            boost::cref(getParticleTypes()), boost::cref(getBindingModel())),
-        _1,
+      boost::bind(&Extractors::filterArgumentsByBindingModel,
+        _2, _1,
         boost::cref(getParticleTypes()), boost::cref(getBindingModel())
       );

src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp

@@ -257 +257 @@
 {
   FunctionModel::filter_t returnfunction =
-      boost::bind(&Extractors::reorderArgumentsByParticleTypes,
-        boost::bind(&Extractors::filterArgumentsByParticleTypes,
-            _2, _1,
-          boost::cref(getParticleTypes()), boost::cref(getBindingModel())),
-        _1,
+      boost::bind(&Extractors::filterArgumentsByBindingModel,
+        _2, _1,
         boost::cref(getParticleTypes()), boost::cref(getBindingModel())
       );