Changeset ed2551 for src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

Timestamp:

Feb 25, 2013, 5:29:09 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:

0496af

Parents:

6efcae

git-author:

Frederik Heber <heber@…> (11/25/12 09:10:44)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:29:09)

Message:

All Pair_.. and ManyBodyPotentials are now also derived from SerializablePotential.

• added static ParameterNames, skipping "energy_offset" which should not go to file.
• overrode operator<<() and ..>>() for SaturationPotential to print both potentials independently.
• adapted LevMartest and all unit tests.

File:

• src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) (4 diffs)

src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

@@ -39 +39 @@
 #include "ManyBodyPotential_Tersoff.hpp"
 
+#include <boost/assign/list_of.hpp> // for 'map_list_of()'
 #include <boost/bind.hpp>
 #include <cmath>
+#include <string>
 
 #include "CodePatterns/Assert.hpp"
@@ -48 +50 @@
 #include "Potentials/helpers.hpp"
 
+// static definitions
+const ManyBodyPotential_Tersoff::ParameterNames_t
+ManyBodyPotential_Tersoff::ParameterNames =
+      boost::assign::list_of<std::string>
+      ("A")
+      ("B")
+      ("lambda")
+      ("mu")
+      ("beta")
+      ("n")
+      ("c")
+      ("d")
+      ("h")
+      ("offset")
+//      ("R")
+//      ("S")
+//      ("lambda3")
+//      ("alpha")
+//      ("chi")
+//      ("omega")
+    ;
+const std::string ManyBodyPotential_Tersoff::potential_token("tersoff");
+
 ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff(
+    const ParticleTypes_t &_ParticleTypes,
     boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction
     ) :
+    SerializablePotential(_ParticleTypes),
     params(parameters_t(MAXPARAMS, 0.)),
     R(3.2),
@@ -62 +89 @@
 
 ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff(
+    const ParticleTypes_t &_ParticleTypes,
     const double &_R,
     const double &_S,
@@ -79 +107 @@
     const double &_offset,
     boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction) :
+  SerializablePotential(_ParticleTypes),
   params(parameters_t(MAXPARAMS, 0.)),
   R(_R),