Changeset d8821e for src/Jobs

Timestamp:

Jul 14, 2014, 11:16:23 AM (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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

2a03b0

Parents:

c73e35 (diff), a61dbb (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Fragmentation_Automation_wo_JobMarket' into stable

Conflicts:

src/Actions/ActionQueue.cpp
src/Actions/FragmentationAction/FragmentationAction.cpp
src/Actions/PotentialAction/FitParticleChargesAction.cpp

• in ActionQueue taking over both changes.
• FragmentationAction added Status message where we don't complain for not having HAVE_JOBMARKET anymore. Removed.
• FitParticleChargesAction had charge averaging and error message in case of no present fragments overlapping.

Location:

src/Jobs

Files:

• JobMarket/FragmentJob.cpp (added)
• JobMarket/FragmentJob.hpp (added)
• JobMarket/FragmentResult.cpp (added)
• JobMarket/FragmentResult.hpp (added)
• JobMarket/JobId.cpp (added)
• JobMarket/JobId.hpp (added)
• JobMarket/SystemCommandJob.cpp (added)
• JobMarket/SystemCommandJob.hpp (added)
• JobMarket/types.hpp (added)
• MPQCCommandJob.hpp (modified) (3 diffs)
• MPQCJob.hpp (modified) (1 diff)
• Makefile.am (modified) (5 diffs)

src/Jobs/MPQCCommandJob.hpp

@@ -18 +18 @@
 #include <string>
 
+#ifdef HAVE_JOBMARKET
 #include "JobMarket/Results/FragmentResult.hpp"
 #include "JobMarket/Jobs/SystemCommandJob.hpp"
+#else
+#include "Jobs/JobMarket/FragmentResult.hpp"
+#include "Jobs/JobMarket/SystemCommandJob.hpp"
+#endif
 
 #include "Fragmentation/Summation/Containers/MPQCData.hpp"
 
 class MPQCCommandJobTest;
+class MPQCCommandFragmentController;
 
 /** This class calls mpqc for solving a specific Hartree Fock problem.
@@ -32 +38 @@
   //!> grant unit test access
   friend class MPQCCommandJobTest;
+  //!> grant access to controller
+  friend class MPQCCommandFragmentController;
 public:
   MPQCCommandJob(const std::string &_inputfile, const JobId_t _JobId, const std::string &_command = std::string("mpqc"));
@@ -43 +51 @@
 
 private:
+  //!> Allow controller access to changing the commands
+  void setCommand(const std::string &_command)
+  { command = _command; }
+
+  //!> Allow controller access to changing the suffix
+  void setSuffix(const std::string &_suffix)
+  { suffix = _suffix; }
+
   //!> private default cstor only for serializatio
   MPQCCommandJob();

src/Jobs/MPQCJob.hpp

@@ -17 +17 @@
 #include "boost/serialization/export.hpp"
 
+#ifdef HAVE_JOBMARKET
 #include "JobMarket/Jobs/FragmentJob.hpp"
+#else
+#include "Jobs/JobMarket/FragmentJob.hpp"
+#endif
 
 #include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"

src/Jobs/Makefile.am

@@ -2 +2 @@
 # Also indentation by a single tab
 
-JOBSSOURCE = \
+JOBSSOURCE =
+if CONDJOBMARKET
+else
+JOBSSOURCE += \
+        Jobs/JobMarket/FragmentJob.cpp \
+        Jobs/JobMarket/FragmentResult.cpp \
+        Jobs/JobMarket/JobId.cpp \
+        Jobs/JobMarket/SystemCommandJob.cpp
+endif
+JOBSSOURCE += \
         Jobs/MPQCCommandJob.cpp \
         Jobs/MPQCJob.cpp
+if CONDJOBMARKET
 if CONDVMG
 JOBSSOURCE += \
@@ -13 +23 @@
         Jobs/WindowGrid_converter.cpp
 endif
+endif
 
-JOBSHEADER = \
+JOBSHEADER =
+if CONDJOBMARKET
+else
+JOBSHEADER += \
+        Jobs/JobMarket/FragmentJob.hpp \
+        Jobs/JobMarket/FragmentResult.hpp \
+        Jobs/JobMarket/JobId.hpp \
+        Jobs/JobMarket/SystemCommandJob.hpp \
+        Jobs/JobMarket/types.hpp
+endif
+JOBSHEADER += \
         Jobs/MPQCCommandJob.hpp \
         Jobs/MPQCCommandJob_binding.hpp \
         Jobs/MPQCJob.hpp \
         Jobs/MPQCJob_binding.hpp
+if CONDJOBMARKET
 if CONDVMG
 JOBSHEADER += \
@@ -29 +51 @@
         Jobs/WindowGrid_converter.hpp
 endif
+endif
 
 lib_LTLIBRARIES += libMolecuilderJobs.la
@@ -35 +58 @@
 libMolecuilderJobs_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} ${JobMarket_CFLAGS} -Dvmg_float=double -Dvmg_int=int $(VMG_CFLAGS)
 libMolecuilderJobs_la_LDFLAGS = $(AM_LDFLAGS) \
+  $(BOOST_IOSTREAMS_LDFLAGS) \
   $(BOOST_SERIALIZATION_LDFLAGS) \
-  $(BOOST_SYSTEM_LDFLAGS) \
-  $(JobMarket_LDFLAGS) \
+  $(BOOST_SYSTEM_LDFLAGS)
+if CONDJOBMARKET
+libMolecuilderJobs_la_LDFLAGS += \
+  $(JobMarket_LDFLAGS)
+endif
+
+libMolecuilderJobs_la_LDFLAGS += \
   $(CodePatterns_LDFLAGS)
 libMolecuilderJobs_la_LIBADD = \
   libMolecuilderFragmentationSummation.la
+if CONDJOBMARKET
 if CONDVMG
 libMolecuilderJobs_la_LIBADD += \
   $(VMG_LIBS)
 endif
+endif
+
+if CONDJOBMARKET
 libMolecuilderJobs_la_LIBADD += \
-  $(JobMarket_LIBS) \
+  $(JobMarket_LIBS)
+endif
+libMolecuilderJobs_la_LIBADD += \
+  $(BOOST_IOSTREAMS_LIBS) \
   $(BOOST_SERIALIZATION_LIBS) \
   $(BOOST_SYSTEM_LIBS) \
@@ -91 +127 @@
 #pkgconfigdir = $(libdir)/pkgconfig
 #pkgconfig_DATA = $(top_builddir)/MoleCuilder.pc
-  
+