Changeset 884d8c for src/Potentials

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.

Location:

src/Potentials/Specifics

Files:

• FourBodyPotential_Improper.cpp (modified) (1 diff)
• FourBodyPotential_Improper.hpp (modified) (1 diff)
• unittests/FourBodyPotential_ImproperUnitTest.cpp (modified) (2 diffs)

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
-      );
-}

src/Potentials/Specifics/FourBodyPotential_Improper.hpp

@@ -68 +68 @@
 
 private:
-  /** Function to obtain angle between planes from distances.
-   *
-   */
-  result_t 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;
 
   /** Return the token name of this specific potential.

src/Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.cpp

@@ -72 +72 @@
   angles += -0.5, -.4, -.3, -.2, -.1, 0., .1, .2, .3, .4, .5;
   FunctionModel::arguments_t tempvector(6);
-  tempvector[3] = argument_t( std::make_pair(0,1), std::make_pair(0,1), 1.);
-  tempvector[1] = argument_t( std::make_pair(0,2), std::make_pair(0,1), 1.);
-  tempvector[5] = argument_t( std::make_pair(0,3), std::make_pair(0,0), 0.);
-  tempvector[0] = argument_t( std::make_pair(1,2), std::make_pair(1,1), 1.);
-  tempvector[4] = argument_t( std::make_pair(1,3), std::make_pair(0,1), 1.);
-  tempvector[2] = argument_t( std::make_pair(2,3), std::make_pair(0,1), 1.);
+  tempvector[0] = argument_t( std::make_pair(0,1), std::make_pair(0,1), 1., true);
+  tempvector[1] = argument_t( std::make_pair(0,2), std::make_pair(0,1), 1., true);
+  tempvector[2] = argument_t( std::make_pair(0,3), std::make_pair(0,0), 0., true);
+  tempvector[3] = argument_t( std::make_pair(1,2), std::make_pair(1,1), 1., false);
+  tempvector[4] = argument_t( std::make_pair(1,3), std::make_pair(0,1), 1., false);
+  tempvector[5] = argument_t( std::make_pair(2,3), std::make_pair(0,1), 1., false);
   // we have two equilateral triangles (length 1)
   // height is then \sqrt(2*(1+1)-1)*.5=sqrt(3)*.5
@@ -86 +86 @@
   // x = sqrt(h_1^2+h_2^2 - cos(theta) * (2*h_1*h_2))
   for (angles_t::const_iterator iter = angles.begin(); iter != angles.end(); ++iter) {
-    tempvector[5].distance = sqrt(.75+.75 - (*iter)*(1.5));
+    tempvector[2].distance = sqrt(.75+.75 - (*iter)*(1.5));
     input += tempvector;
   }