Changeset ed2551 for src/Potentials/Specifics/SaturationPotential.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/SaturationPotential.cpp (modified) (5 diffs)

src/Potentials/Specifics/SaturationPotential.cpp

@@ -39 +39 @@
 #include "SaturationPotential.hpp"
 
+#include <boost/assign/list_of.hpp> // for 'map_list_of()'
+#include <iostream>
+#include <string>
+
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
@@ -44 +48 @@
 #include "Potentials/helpers.hpp"
 
+// static definitions
+const SaturationPotential::ParameterNames_t
+SaturationPotential::ParameterNames =
+      boost::assign::list_of<std::string>
+      ("all_energy_offset")
+      ("")
+      ("")
+      ("")
+      ("")
+      ("")
+    ;
+const std::string SaturationPotential::potential_token("saturation");
+
 SaturationPotential::SaturationPotential(
+    const ParticleTypes_t &_ParticleTypes,
     const double _saturation_cutoff,
     boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction) :
+  SerializablePotential(_ParticleTypes),
+  morse(_ParticleTypes),
+  angle(_ParticleTypes),
   energy_offset(0.),
   triplefunction(_triplefunction),
@@ -53 +74 @@
 
 SaturationPotential::SaturationPotential(
+    const ParticleTypes_t &_ParticleTypes,
     const double _morse_spring_constant,
     const double _morse_equilibrium_distance,
@@ -61 +83 @@
     const double _saturation_cutoff,
     boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction) :
+  SerializablePotential(_ParticleTypes),
+  morse(_ParticleTypes),
+  angle(_ParticleTypes),
   energy_offset(_all_energy_offset),
   triplefunction(_triplefunction),
@@ -262 +287 @@
   return SaturationPotential::results_t(1, result);
 }
+
+std::ostream& operator<<(std::ostream &ost, const SaturationPotential &potential)
+{
+  ost << potential.morse;
+  ost << potential.angle;
+  return ost;
+}
+
+std::istream& operator>>(std::istream &ist, SaturationPotential &potential)
+{
+  ist >> potential.morse;
+  ist >> potential.angle;
+  return ist;
+}