Changeset 8e84fe for src/Fragmentation/Automation

Timestamp:

Apr 15, 2013, 6:13:22 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:

fbf143

Parents:

410405

git-author:

Frederik Heber <heber@…> (04/10/13 13:21:37)

git-committer:

Frederik Heber <heber@…> (04/15/13 18:13:22)

Message:

Moved ...Data and all related classes into new subfolder Containers.

• this separates Containers from Controllers and thus splits off dependency on JobMarket.
• also MPQCData and VMGData are containers related rather to fragmentation and not to the Jobs.
• modules on Containers who use JobId_t now use size_t in case of missing JobMarket.
• adapted many includes accordingly.

Location:

src/Fragmentation/Automation

Files:

• FragmentJobQueue.cpp (modified) (1 diff)
• FragmentJobQueue.hpp (modified) (1 diff)
• MPQCFragmentController.hpp (modified) (1 diff)
• Makefile.am (modified) (2 diffs)
• SpecificFragmentController.hpp (modified) (1 diff)
• VMGDebugGridFragmentController.hpp (modified) (1 diff)
• VMGFragmentController.hpp (modified) (1 diff)

src/Fragmentation/Automation/FragmentJobQueue.cpp

@@ -45 +45 @@
 
 #include "Box.hpp"
-#include "Fragmentation/Automation/parseKeySetFile.hpp"
+#include "Fragmentation/Containers/parseKeySetFile.hpp"
 #include "Helpers/defs.hpp"
 #include "Jobs/MPQCJob.hpp"

src/Fragmentation/Automation/FragmentJobQueue.hpp

@@ -21 +21 @@
 
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/Automation/parseKeySetFile.hpp"
+#include "Fragmentation/Containers/parseKeySetFile.hpp"
 #include "Jobs/MPQCJob.hpp"
 

src/Fragmentation/Automation/MPQCFragmentController.hpp

@@ -23 +23 @@
 #include <vector>
 
-#include "JobMarket/JobId.hpp"
+#include "JobMarket/types.hpp"
 
-#include "Jobs/MPQCData.hpp"
+#include "Fragmentation/Containers/MPQCData.hpp"
 
 /** This class uses SpecificFragmentController with functions to add specificly

src/Fragmentation/Automation/Makefile.am

@@ -3 +3 @@
 
 FRAGMENTATIONAUTOMATIONSOURCE = \
-        Fragmentation/Automation/createMatrixNrLookup.cpp \
-        Fragmentation/Automation/FragmentationChargeDensity.cpp \
-        Fragmentation/Automation/FragmentationLongRangeResults.cpp \
-        Fragmentation/Automation/FragmentationShortRangeResults.cpp \
         Fragmentation/Automation/FragmentJobQueue.cpp \
         Fragmentation/Automation/MPQCFragmentController.cpp \
-        Fragmentation/Automation/parseKeySetFile.cpp \
         Fragmentation/Automation/SpecificFragmentController.cpp
 
@@ -19 +14 @@
 
 FRAGMENTATIONAUTOMATIONHEADER = \
-        Fragmentation/Automation/createMatrixNrLookup.hpp \
-        Fragmentation/Automation/extractJobIds.hpp \
-        Fragmentation/Automation/FragmentationChargeDensity.hpp \
-        Fragmentation/Automation/FragmentationLongRangeResults.hpp \
-        Fragmentation/Automation/FragmentationShortRangeResults.hpp \
         Fragmentation/Automation/FragmentJobQueue.hpp \
         Fragmentation/Automation/MPQCFragmentController.hpp \
-        Fragmentation/Automation/parseKeySetFile.hpp \
         Fragmentation/Automation/SpecificFragmentController.hpp \
         Fragmentation/Automation/SpecificFragmentController_impl.hpp

src/Fragmentation/Automation/SpecificFragmentController.hpp

@@ -16 +16 @@
 
 #include "JobMarket/Controller/FragmentController.hpp"
-#include "JobMarket/JobId.hpp"
+#include "JobMarket/types.hpp"
 #include "JobMarket/Results/FragmentResult.hpp"
 

src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp

@@ -21 +21 @@
 #include <vector>
 
-#include "JobMarket/JobId.hpp"
+#include "JobMarket/types.hpp"
 
 #include "Fragmentation/SetValues/Fragment.hpp"
 #include "Fragmentation/SetValues/SamplingGrid.hpp"
-#include "Jobs/MPQCData.hpp"
-#include "Jobs/VMGData.hpp"
+#include "Fragmentation/Containers/MPQCData.hpp"
+#include "Fragmentation/Containers/VMGData.hpp"
 
 /** This class uses SpecificFragmentController with functions to add specificly

src/Fragmentation/Automation/VMGFragmentController.hpp

@@ -20 +20 @@
 #include <vector>
 
-#include "JobMarket/JobId.hpp"
+#include "JobMarket/types.hpp"
 
+#include "Fragmentation/Containers/MPQCData.hpp"
+#include "Fragmentation/Containers/VMGData.hpp"
 #include "Fragmentation/SetValues/Fragment.hpp"
 #include "Fragmentation/SetValues/SamplingGrid.hpp"
-#include "Jobs/MPQCData.hpp"
-#include "Jobs/VMGData.hpp"
 
 /** This class uses SpecificFragmentController with functions to add specificly