Changeset a82127 for src/Potentials/Specifics/SaturationPotential.cpp

Timestamp:

Feb 27, 2013, 12:42:37 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:

276ac6

Parents:

4ff79c

git-author:

Frederik Heber <heber@…> (12/11/12 10:46:02)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:42:37)

Message:

FIX: SaturationPotential takes both angles in each triple.

• multiplying with 0.5 does the trick.

File:

• src/Potentials/Specifics/SaturationPotential.cpp (modified) (3 diffs)

src/Potentials/Specifics/SaturationPotential.cpp

@@ -264 +264 @@
       // Morse contribution
       const double tmp = morse(args)[0];
-//      LOG(2, "DEBUG: Morse yields " << tmp << " for << " << r_ij << ".");
+//      LOG(3, "DEBUG: Morse yields " << tmp << " for << " << r_ij << ".");
       result += tmp;
       if (result != result)
@@ -279 +279 @@
           FunctionModel::arguments_t tempargs =
               Extractors::reorderArgumentsByParticleTypes(*iter, angle.getParticleTypes());
-          const double tmp = angle(tempargs)[0];  // as we have all distances we get both jk and kj
-//          LOG(2, "DEBUG: angle yields " << tmp << " for << " << arguments << ".");
+          // We get both angles, e.g. 0-4-1 and 1-4-0, hence multiply with 0.5
+          const double tmp = .5*angle(tempargs)[0];  // as we have all distances we get both jk and kj
+//          LOG(3, "DEBUG: angle yields " << tmp << " for << " << tempargs << ".");
           result += tmp;
           if (result != result)
@@ -342 +343 @@
               FunctionModel::arguments_t tempargs =
                   Extractors::reorderArgumentsByParticleTypes(*iter, angle.getParticleTypes());
+              // We get both angles, e.g. 0-4-1 and 1-4-0, hence multiply with 0.5
               if (index == angle_spring_constant)
-                result += angle.parameter_derivative(tempargs, PairPotential_Angle::spring_constant)[0];
+                result += .5*angle.parameter_derivative(tempargs, PairPotential_Angle::spring_constant)[0];
               else if (index == angle_equilibrium_distance)
-                result += angle.parameter_derivative(tempargs, PairPotential_Angle::equilibrium_distance)[0];
+                result += .5*angle.parameter_derivative(tempargs, PairPotential_Angle::equilibrium_distance)[0];
 //              LOG(2, "DEBUG: angle yields " << tmp << " for << " << arguments << ".");
 //              result += tmp;