Changeset fde8e7 for src/Actions

Timestamp:

May 7, 2016, 7:03:56 AM (9 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_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:

2082637

Parents:

f6abb1

git-author:

Frederik Heber <heber@…> (02/27/16 12:34:08)

git-committer:

Frederik Heber <heber@…> (05/07/16 07:03:56)

Message:

Refactored PotentialSerializer and -Deserializer into more general templated classes.

• they may now (de-)serialize any registry class that also has a factory.
• this is preparatory for allowing this class to also parse and store the ParticleRegistry.

Location:

src/Actions/PotentialAction

Files:

• FitPotentialAction.cpp (modified) (1 diff)
• ParsePotentialsAction.cpp (modified) (2 diffs)
• SavePotentialsAction.cpp (modified) (2 diffs)

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -58 +58 @@
 #include "Potentials/PotentialFactory.hpp"
 #include "Potentials/PotentialRegistry.hpp"
-#include "Potentials/PotentialSerializer.hpp"
 #include "Potentials/PotentialTrainer.hpp"
 #include "Potentials/SerializablePotential.hpp"

src/Actions/PotentialAction/ParsePotentialsAction.cpp

@@ -47 +47 @@
 #include "CodePatterns/Log.hpp"
 
+#include "Potentials/EmpiricalPotential.hpp"
 #include "Potentials/Exceptions.hpp"
-#include "Potentials/PotentialDeserializer.hpp"
+#include "Potentials/PotentialFactory.hpp"
+#include "Potentials/PotentialRegistry.hpp"
+#include "Potentials/RegistryDeserializer.hpp"
 
 using namespace MoleCuilder;
@@ -63 +66 @@
     if (returnstream.good()) {
       try {
-        PotentialDeserializer deserialize(returnstream);
+        RegistryDeserializer<EmpiricalPotential> deserialize(
+            returnstream,
+            PotentialFactory::getInstance(),
+            PotentialRegistry::getInstance(),
+            std::string("potential"));
         deserialize();
       } catch (SerializerMissingValueException &e) {

src/Actions/PotentialAction/SavePotentialsAction.cpp

@@ -47 +47 @@
 #include "CodePatterns/Log.hpp"
 
+#include "Potentials/EmpiricalPotential.hpp"
 #include "Potentials/Exceptions.hpp"
-#include "Potentials/PotentialSerializer.hpp"
+#include "Potentials/RegistrySerializer.hpp"
+#include "Potentials/PotentialRegistry.hpp"
 
 using namespace MoleCuilder;
@@ -63 +65 @@
     // print fitted potentials
     std::stringstream potentials;
-    PotentialSerializer serialize(potentials);
+    RegistrySerializer<EmpiricalPotential> serialize(
+        potentials,
+        PotentialRegistry::getInstance(),
+        std::string("potential"));
     serialize();
     LOG(1, "STATUS: Resulting parameters are " << std::endl << potentials.str());