Changeset 884d8c for src/Potentials/Specifics/FourBodyPotential_Improper.cpp

Timestamp:

Nov 11, 2016, 2:25:35 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:

824bba

Parents:

c738f1

git-author:

Frederik Heber <heber@…> (10/05/16 20:29:23)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:35)

Message:

FIX: FourBodyPotential_Improper does not need to override function_theta anymore.

• the order of arguments is now changed by the different binding model.
• TESTFIX: We don't need to set up the unit test with input args in different order any more, i.e. now same as .._Torsion.

File:

• src/Potentials/Specifics/FourBodyPotential_Improper.cpp (modified) (1 diff)

src/Potentials/Specifics/FourBodyPotential_Improper.cpp

@@ -114 +114 @@
     bindingmodel(generateBindingModel(_ParticleTypes))
 {}
-
-FourBodyPotential_Improper::result_t
-FourBodyPotential_Improper::function_theta(
-    const double &r_ij,
-    const double &r_ik,
-    const double &r_il,
-    const double &r_jk,
-    const double &r_jl,
-    const double &r_kl
-  ) const
-{
-  // just relay call to torsion's theta function with some flipped arguments
-  return FourBodyPotential_Torsion::function_theta(
-      r_jk,
-      r_ik,
-      r_kl,
-      r_ij,
-      r_jl,
-      r_il
-      );
-}