Changeset dbcc47 for src/Potentials/Specifics/PairPotential_Angle.cpp

Timestamp:

Feb 27, 2013, 12:43:09 PM (13 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

3d2559

Parents:

863456

git-author:

Frederik Heber <heber@…> (12/14/12 15:58:28)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:43:09)

Message:

Arguments for PairPotential_Angle were used in wrong order.

File:

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

src/Potentials/Specifics/PairPotential_Angle.cpp

@@ -133 +133 @@
       arguments, getParticleTypes()),
       "PairPotential_Angle::operator() - types don't match with ones in arguments.");
-  const argument_t &r_ij = arguments[0];
-  const argument_t &r_ik = arguments[1];
-  const argument_t &r_jk = arguments[2];
+  const argument_t &r_ij = arguments[0]; // 01
+  const argument_t &r_ik = arguments[2]; // 12
+  const argument_t &r_jk = arguments[1]; // 02
   const result_t result =
       params[spring_constant]
@@ -154 +154 @@
       "PairPotential_Angle::operator() - types don't match with ones in arguments.");
   derivative_components_t result;
-  const argument_t &r_ij = arguments[0];
-  const argument_t &r_ik = arguments[1];
-  const argument_t &r_jk = arguments[2];
+  const argument_t &r_ij = arguments[0]; //01
+  const argument_t &r_ik = arguments[2]; //12
+  const argument_t &r_jk = arguments[1]; //02
   result.push_back( 2. * params[spring_constant] * ( function_theta(r_ij.distance, r_ik.distance, r_jk.distance) - params[equilibrium_distance]) );
   ASSERT( result.size() == 1,
@@ -174 +174 @@
       arguments, getParticleTypes()),
       "PairPotential_Angle::operator() - types don't match with ones in arguments.");
-  const argument_t &r_ij = arguments[0];
-  const argument_t &r_ik = arguments[1];
-  const argument_t &r_jk = arguments[2];
+  const argument_t &r_ij = arguments[0]; //01
+  const argument_t &r_ik = arguments[2]; //12
+  const argument_t &r_jk = arguments[1]; //02
   switch (index) {
     case spring_constant: