Changeset 93e908 for src/Potentials/Specifics

Timestamp:

Feb 27, 2013, 11:45:14 AM (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:

b760bc3

Parents:

55fe788

git-author:

Frederik Heber <heber@…> (11/30/12 08:44:34)

git-committer:

Frederik Heber <heber@…> (02/27/13 11:45:14)

Message:

Added SaturationPotential::symmetrizeTypes() to get types for both Morse and Angle part right.

• we now have to give two, not three charges for SaturationPotential in LevMartester.

Location:

src/Potentials/Specifics

Files:

• SaturationPotential.cpp (modified) (4 diffs)
• SaturationPotential.hpp (modified) (1 diff)

src/Potentials/Specifics/SaturationPotential.cpp

@@ -39 +39 @@
 #include "SaturationPotential.hpp"
 
+#include <boost/assign.hpp>
 #include <boost/assign/list_of.hpp> // for 'map_list_of()'
 #include <iostream>
@@ -47 +48 @@
 
 #include "Potentials/helpers.hpp"
+
+using namespace boost::assign;
 
 // static definitions
@@ -85 +88 @@
   SerializablePotential(_ParticleTypes),
   morse(_ParticleTypes),
-  angle(_ParticleTypes),
+  angle(symmetrizeTypes(_ParticleTypes)),
   energy_offset(_all_energy_offset),
   triplefunction(_triplefunction),
@@ -280 +283 @@
 }
 
+const SaturationPotential::ParticleTypes_t
+SaturationPotential::symmetrizeTypes(const ParticleTypes_t &_ParticleTypes)
+{
+  ASSERT( _ParticleTypes.size() == (size_t)2,
+      "SaturationPotential::symmetrizeTypes() - require initial _ParticleTypes with two elements.");
+//  // insert before couple
+//  ParticleTypes_t types(1, _ParticleTypes[1]);
+//  types.insert(types.end(), _ParticleTypes.begin(), _ParticleTypes.end());
+  // insert after the couple
+  ParticleTypes_t types(_ParticleTypes);
+  types.push_back( _ParticleTypes.back() );
+  ASSERT( types.size() == (size_t)3,
+      "SaturationPotential::symmetrizeTypes() - failed to generate three types for angle.");
+  return types;
+}
+
 std::ostream& operator<<(std::ostream &ost, const SaturationPotential &potential)
 {

src/Potentials/Specifics/SaturationPotential.hpp

@@ -167 +167 @@
 
 private:
+  /** Adds last bond partner one more time to get types for angle potential.
+   *
+   * @param _ParticleTypes types from a pair potential
+   * @return types for a symmetric triple potential
+   */
+  static const ParticleTypes_t symmetrizeTypes(const ParticleTypes_t &_ParticleTypes);
+
+private:
   PairPotential_Morse morse;
   PairPotential_Angle angle;