Changeset fbf143 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

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:

a3427f

Parents:

8e84fe

git-author:

Frederik Heber <heber@…> (04/10/13 16:11:13)

git-committer:

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

Message:

Placed Containers, Converter, and SetValues as subfolders into Summation.

• also libMolecuilderFragmentationSummation is now a shared library, easing linkage to libMolecuilderJobs, and contains all of the three convenience libraries.
• libMolecuilderFragmentationSetValues is now again convenience, as contained in ..Summation which in turn is shared.
• KeySetsContainer right now is the link between lib..Summation and lib.. Fragmentation. Hence, we had to extract the module and change it into a shared library, as it is required by libMolecuilderJobs through ..Summation but also by ..Fragmentation that heavily relies on this container.
• moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it is also contained in new shared library libMolecuilderFragmentation_ KeySetsContainer.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -58 +58 @@
 #include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
 #include "Fragmentation/Automation/VMGFragmentController.hpp"
-#include "Fragmentation/Containers/createMatrixNrLookup.hpp"
-#include "Fragmentation/Containers/extractJobIds.hpp"
-#include "Fragmentation/Containers/FragmentationChargeDensity.hpp"
-#include "Fragmentation/Containers/FragmentationLongRangeResults.hpp"
-#include "Fragmentation/Containers/FragmentationShortRangeResults.hpp"
-#include "Fragmentation/Containers/MPQCData.hpp"
-#include "Fragmentation/Containers/MPQCData_printKeyNames.hpp"
 #include "Fragmentation/EnergyMatrix.hpp"
 #include "Fragmentation/ForceMatrix.hpp"
@@ -72 +65 @@
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/SetValues/Fragment.hpp"
-#include "Fragmentation/SetValues/Histogram.hpp"
-#include "Fragmentation/SetValues/IndexedVectors.hpp"
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
 #include "Fragmentation/Summation/writeTable.hpp"
+#include "Fragmentation/Summation/Containers/createMatrixNrLookup.hpp"
+#include "Fragmentation/Summation/Containers/extractJobIds.hpp"
+#include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
+#include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
+#include "Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp"
+#include "Fragmentation/Summation/Containers/MPQCData.hpp"
+#include "Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp"
+#include "Fragmentation/Summation/SetValues/Fragment.hpp"
+#include "Fragmentation/Summation/SetValues/Histogram.hpp"
+#include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Jobs/MPQCJob.hpp"
 #ifdef HAVE_VMG
-#include "Fragmentation/Containers/VMGData.hpp"
-#include "Fragmentation/Containers/VMGDataFused.hpp"
-#include "Fragmentation/Containers/VMGDataMap.hpp"
-#include "Fragmentation/Containers/VMGData_printKeyNames.hpp"
+#include "Fragmentation/Summation/Containers/VMGData.hpp"
+#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
+#include "Fragmentation/Summation/Containers/VMGDataMap.hpp"
+#include "Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp"
 #include "Jobs/VMGDebugGridJob.hpp"
 #include "Jobs/VMGJob.hpp"