Changeset 2082637 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:

708ec1

Parents:

fde8e7

git-author:

Frederik Heber <heber@…> (02/29/16 17:14:58)

git-committer:

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

Message:

Added Parse- and SaveParticleParametersAction to parse/save ParticleRegistry.

• added regression test for parsing and saving particles file.

Location:

src/Actions

Files:

• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (1 diff)
• PotentialAction/FitPartialChargesAction.cpp (modified) (1 diff)
• PotentialAction/ParseParticleParametersAction.cpp (added)
• PotentialAction/ParseParticleParametersAction.def (added)
• PotentialAction/ParseParticleParametersAction.hpp (added)
• PotentialAction/SaveParticleParametersAction.cpp (added)
• PotentialAction/SaveParticleParametersAction.def (added)
• PotentialAction/SaveParticleParametersAction.hpp (added)

src/Actions/GlobalListOfActions.hpp

@@ -91 +91 @@
   (PotentialFitPartialCharges) \
   (PotentialParseHomologies) \
+  (PotentialParseParticleParameters) \
   (PotentialParsePotentials) \
   (PotentialSaveHomologies) \
+  (PotentialSaveParticleParameters) \
   (PotentialSavePotentials) \
   (ParserParseTremoloPotentials) \

src/Actions/Makefile.am

@@ -376 +376 @@
   Actions/PotentialAction/FitPartialChargesAction.cpp \
   Actions/PotentialAction/ParseHomologiesAction.cpp \
+  Actions/PotentialAction/ParseParticleParametersAction.cpp \
   Actions/PotentialAction/ParsePotentialsAction.cpp \
   Actions/PotentialAction/SaveHomologiesAction.cpp \
+  Actions/PotentialAction/SaveParticleParametersAction.cpp \
   Actions/PotentialAction/SavePotentialsAction.cpp
 POTENTIALACTIONHEADER = \
   Actions/PotentialAction/FitPartialChargesAction.hpp \
   Actions/PotentialAction/ParseHomologiesAction.hpp \
+  Actions/PotentialAction/ParseParticleParametersAction.hpp \
   Actions/PotentialAction/ParsePotentialsAction.hpp \
   Actions/PotentialAction/SaveHomologiesAction.hpp \
+  Actions/PotentialAction/SaveParticleParametersAction.hpp \
   Actions/PotentialAction/SavePotentialsAction.hpp
 POTENTIALACTIONDEFS = \
   Actions/PotentialAction/FitPartialChargesAction.def  \
   Actions/PotentialAction/ParseHomologiesAction.def \
+  Actions/PotentialAction/ParseParticleParametersAction.def \
   Actions/PotentialAction/ParsePotentialsAction.def \
   Actions/PotentialAction/SaveHomologiesAction.def \
+  Actions/PotentialAction/SaveParticleParametersAction.def \
   Actions/PotentialAction/SavePotentialsAction.def
 

src/Actions/PotentialAction/FitPartialChargesAction.cpp

@@ -56 +56 @@
 
 #include "Element/element.hpp"
+#include "Element/periodentafel.hpp"
 #include "Fragmentation/Homology/HomologyContainer.hpp"
 #include "Fragmentation/Homology/HomologyGraph.hpp"