Changeset fbf143 for src/Jobs

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.

Location:

src/Jobs

Files:

• InterfaceVMGDebugGridJob.hpp (modified) (1 diff)
• InterfaceVMGJob.hpp (modified) (1 diff)
• MPQCCommandJob.hpp (modified) (1 diff)
• MPQCJob.hpp (modified) (1 diff)
• Makefile.am (modified) (1 diff)
• VMGDebugGridJob.hpp (modified) (1 diff)
• VMGJob.hpp (modified) (1 diff)
• WindowGrid_converter.cpp (modified) (1 diff)

src/Jobs/InterfaceVMGDebugGridJob.hpp

@@ -22 +22 @@
 }
 
-#include "Fragmentation/SetValues/SamplingGrid.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
 
 namespace VMGInterfaces

src/Jobs/InterfaceVMGJob.hpp

@@ -20 +20 @@
 #include "units/particle/particle.hpp"
 
-#include "Fragmentation/Containers/VMGData.hpp"
-#include "Fragmentation/SetValues/SamplingGrid.hpp"
+#include "Fragmentation/Summation/Containers/VMGData.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
 
 namespace VMG

src/Jobs/MPQCCommandJob.hpp

@@ -21 +21 @@
 #include "JobMarket/Jobs/SystemCommandJob.hpp"
 
-#include "Fragmentation/Containers/MPQCData.hpp"
+#include "Fragmentation/Summation/Containers/MPQCData.hpp"
 
 class MPQCCommandJobTest;

src/Jobs/MPQCJob.hpp

@@ -19 +19 @@
 #include "JobMarket/Jobs/FragmentJob.hpp"
 
-#include "Fragmentation/SetValues/SamplingGridProperties.hpp"
-#include "Fragmentation/Containers/MPQCData.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
+#include "Fragmentation/Summation/Containers/MPQCData.hpp"
 
 #include <string>

src/Jobs/Makefile.am

@@ -41 +41 @@
 libMolecuilderJobs_la_SOURCES = $(JOBSSOURCE)
 libMolecuilderJobs_la_LIBADD = \
-  libMolecuilderFragmentationSetValues.la
+  libMolecuilderFragmentationSummation.la
 if CONDVMG
 libMolecuilderJobs_la_LIBADD += \

src/Jobs/VMGDebugGridJob.hpp

@@ -19 +19 @@
 
 #include "JobMarket/Jobs/FragmentJob.hpp"
-#include "Fragmentation/SetValues/SamplingGrid.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
 
 #include <vector>

src/Jobs/VMGJob.hpp

@@ -19 +19 @@
 
 #include "JobMarket/Jobs/FragmentJob.hpp"
-#include "Fragmentation/SetValues/SamplingGrid.hpp"
-#include "Fragmentation/Containers/VMGData.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
+#include "Fragmentation/Summation/Containers/VMGData.hpp"
 
 #include <vector>

src/Jobs/WindowGrid_converter.cpp

@@ -48 +48 @@
 #include "CodePatterns/Log.hpp"
 
-#include "Fragmentation/SetValues/SamplingGrid.hpp"
+#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
 
 void WindowGrid_converter::addGridOntoWindow(