Changeset ed2551 for src/Potentials/Specifics/SaturationPotential.hpp

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.hpp (modified) (5 diffs)

src/Potentials/Specifics/SaturationPotential.hpp

@@ -16 +16 @@
 
 #include <boost/function.hpp>
+#include <iosfwd>
 #include <limits>
 
 #include "Potentials/EmpiricalPotential.hpp"
+#include "Potentials/SerializablePotential.hpp"
 #include "Potentials/Specifics/PairPotential_Angle.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
@@ -26 +28 @@
  *
  */
-class SaturationPotential : virtual public EmpiricalPotential, virtual public FunctionModel
+class SaturationPotential :
+  virtual public EmpiricalPotential,
+  virtual public FunctionModel,
+  virtual public SerializablePotential
 {
   //!> grant unit test access to internal parts
   friend class SaturationPotentialTest;
+  //!> grant operator access to private functions
+  friend std::ostream& operator<<(std::ostream &ost, const SaturationPotential &potential);
+  //!> grant operator access to private functions
+  friend std::istream& operator>>(std::istream &ost, SaturationPotential &potential);
+
   // some repeated typedefs to avoid ambiguities
   typedef FunctionModel::arguments_t arguments_t;
@@ -38 +48 @@
 public:
   SaturationPotential(
+      const ParticleTypes_t &_ParticleTypes,
       const double _saturation_cutoff,
       boost::function< std::vector<arguments_t>(const argument_t &, const double)> &_triplefunction
       );
   SaturationPotential(
+      const ParticleTypes_t &_ParticleTypes,
       const double _morse_spring_constant,
       const double _morse_equilibrium_distance,
@@ -100 +112 @@
    * \return token name of the potential
    */
-  const std::string getToken() const {
-    return std::string("saturation");
-  }
+  const std::string& getToken() const
+  { return potential_token; }
+
+  /** Returns a vector of parameter names.
+   *
+   * This is required from the specific implementation
+   *
+   * \return vector of strings containing parameter names
+   */
+  const ParameterNames_t& getParameterNames() const
+  { return ParameterNames; }
 
   /** States whether lower and upper boundaries should be used to constraint
@@ -154 +174 @@
   const boost::function< std::vector< arguments_t >(const argument_t &, const double)> &triplefunction;
   const double saturation_cutoff;
+
+  //!> static definitions of the parameter name for this potential
+  static const ParameterNames_t ParameterNames;
+
+  //!> static token of this potential type
+  static const std::string potential_token;
 };
 
+/** Output operations stores .potentials line containing these parameters
+ * coefficients and designations.
+ *
+ * \note We have to overrride this function in order to print both potentials
+ * separately.
+ *
+ * \param ost output stream to print to
+ * \param potential potential whose coefficients to print
+ * \return output stream for concatenation
+ */
+std::ostream& operator<<(std::ostream &ost, const SaturationPotential &potential);
+
+/** Input operation parses coefficients from a given line of a .potentials
+ * file.
+ *
+ * \note We have to override this function in order to parse both potentials
+ * separately.
+ *
+ * \param ist input stream to parse from
+ * \param potential potential to set
+ * \return input stream for concatenation
+ */
+std::istream& operator>>(std::istream &ist, SaturationPotential &potential);
+
 #endif /* SATURATIONPOTENTIAL_HPP_ */