Changeset b760bc3 for src/Potentials/Specifics/SaturationPotential.cpp

Timestamp:

Feb 27, 2013, 12:36:17 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:

dbf8c8

Parents:

93e908

git-author:

Frederik Heber <heber@…> (11/28/12 11:47:59)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:36:17)

Message:

Added ParticleTypeChecker functions in own namespace and added checks to every specific potential.

• these check whether typesin argument_t matches with potential's ParticleTypes.
• replaced row of Asserts with ParticleTypeChecker call in all specific potentials.

File:

• src/Potentials/Specifics/SaturationPotential.cpp (modified) (2 diffs)

src/Potentials/Specifics/SaturationPotential.cpp ¶

@@ -48 +48 @@
 
 #include "Potentials/helpers.hpp"
+#include "Potentials/ParticleTypeCheckers.hpp"
 
 using namespace boost::assign;
@@ -174 +175 @@
 {
   double result = 0.;
+  const ParticleTypes_t &morse_types = morse.getParticleTypes();
   for(arguments_t::const_iterator argiter = arguments.begin();
       argiter != arguments.end();
       ++argiter) {
     const argument_t &r_ij = *argiter;
-    if ((r_ij.indices.first == 0)) { // first item must be the non-hydrogen
+    if (((r_ij.types.first == morse_types[0]) && (r_ij.types.second == morse_types[1]))
+        || ((r_ij.types.first == morse_types[1]) && (r_ij.types.second == morse_types[0]))) {
       arguments_t args(1, r_ij);
 
       // Morse contribution
-      result += morse(args)[0];
+      const double tmp = morse(args)[0];
+//      LOG(2, "DEBUG: Morse yields " << tmp << " for << " << r_ij << ".");
+      result += tmp;
       if (result != result)
         ELOG(1, "result is NAN.");
     }
   }
-  // Angle contribution
-  result += angle(arguments)[0];  // as we have all distances we get both jk and kj
-  if (result != result)
-    ELOG(1, "result is NAN.");
-//
-//      // Angle contribution
-//      std::vector<arguments_t> triples = triplefunction(r_ij, saturation_cutoff);
-//      args.resize(3, r_ij);
-//      for (std::vector<arguments_t>::const_iterator iter = triples.begin();
-//          iter != triples.end(); ++iter) {
-//        ASSERT( iter->size() == 2,
-//            "SaturationPotential::function_derivative_c() - the triples result must contain exactly two distances.");
-//        const argument_t &r_ik = (*iter)[0];
-//        const argument_t &r_jk = (*iter)[1];
-//        args[1] = r_ik;
-//        args[2] = r_jk;
-//        result += .5*angle(args)[0];  // as we have all distances we get both jk and kj
-//        if (result != result)
-//          ELOG(1, "result is NAN.");
-//      }
-//    }
-//  }
+  {
+    // Angle contribution
+    const double tmp = angle(arguments)[0];  // as we have all distances we get both jk and kj
+//    LOG(2, "DEBUG: angle yields " << tmp << " for << " << arguments << ".");
+    result += tmp;
+    if (result != result)
+      ELOG(1, "result is NAN.");
+  }
   return std::vector<result_t>(1, energy_offset + result);
 }