Changeset b15ae7 for src

Timestamp:

Jul 8, 2013, 2:22:02 PM (11 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:

acc9b1

Parents:

1e242a

git-author:

Frederik Heber <heber@…> (05/09/13 13:49:29)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:02)

Message:

Removed energy_offset from ManyBodyPotential_Tersoff.

Location:

src/Potentials/Specifics

Files:

• ManyBodyPotential_Tersoff.cpp (modified) (8 diffs)
• ManyBodyPotential_Tersoff.hpp (modified) (3 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -68 +68 @@
       ("d")
       ("h")
-      ("offset")
 //      ("R")
 //      ("S")
@@ -101 +100 @@
   params[d] = 1.;
   params[h] = 0.01;
-  params[offset] = 0.01;
 }
 
@@ -120 +118 @@
     const double &_c,
     const double &_d,
-    const double &_h,
-    const double &_offset) :
+    const double &_h) :
   EmpiricalPotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.)),
@@ -148 +145 @@
   params[d] = _d;
   params[h] = _h;
-  params[offset] = _offset;
 }
 
@@ -207 +203 @@
   }
 //  LOG(2, "DEBUG: operator()(" << r_ij.distance << ") = " << result);
-  return std::vector<result_t>(1, params[offset]+result);
+  return std::vector<result_t>(1, result);
 }
 
@@ -228 +224 @@
 //  ASSERT( arguments.size() == 1,
 //      "ManyBodyPotential_Tersoff::parameter_derivative() - requires exactly one argument.");
-  if (index == offset)
-    return results_t(1, 1.);
 
   double result = 0.;
@@ -468 +462 @@
       break;
     }
-    case offset:
-      result += 1.;
-      break;
     default:
+      ASSERT(0, "ManyBodyPotential_Tersoff::parameter_derivative() - derivative to unknown parameter desired.");
       break;
   }
@@ -712 +704 @@
   params[ManyBodyPotential_Tersoff::d] = 1e+1*rand()/(double)RAND_MAX;//4.384000e+00;
   params[ManyBodyPotential_Tersoff::h] = 1e+1*rand()/(double)RAND_MAX;//-5.705800e-01;
-  params[ManyBodyPotential_Tersoff::offset] = //0.*rand()/(double)RAND_MAX;//-5.705800e-01;
-      data.getTrainingOutputAverage()[0];
-}
-
+}
+

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -66 +66 @@
    * @param d
    * @param h
-   * @param offset
    * @param _triplefunction function that returns a list of triples (i.e. the
    *        two remaining distances) to a given pair of points (contained as
@@ -87 +86 @@
       const double &_c,
       const double &_d,
-      const double &_h,
-      const double &_offset);
+      const double &_h);
 
   /** Destructor of class ManyBodyPotential_Tersoff.
@@ -281 +279 @@
     d,
     h,
-    offset,
 //    R,
 //    S,