Changeset cc276e for src/Fragmentation

Timestamp:

Jun 27, 2012, 4:07:20 PM (13 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:

306f60

Parents:

d920b9

git-author:

Frederik Heber <heber@…> (02/09/12 15:27:56)

git-committer:

Frederik Heber <heber@…> (06/27/12 16:07:20)

Message:

Added MPQCCommandJob and result container MPQCData.

• MPQCData contains data to be serialized into FragmentResult.
• MPQCCommandJob implements mpqc-specific result extractor.
• added unit test for MPQCCommandJob.
• added unit test for MPQCData.

Location:

src/Fragmentation/Automation

Files:

• Jobs/MPQCCommandJob.cpp (added)
• Jobs/MPQCCommandJob.hpp (added)
• Jobs/MPQCCommandJob_MPQCData.cpp (added)
• Jobs/MPQCCommandJob_MPQCData.hpp (added)
• Makefile.am (modified) (4 diffs)
• unittests/MPQCCommandJobUnitTest.cpp (added)
• unittests/MPQCCommandJobUnitTest.hpp (added)
• unittests/MPQCDataUnitTest.cpp (added)
• unittests/MPQCDataUnitTest.hpp (added)
• unittests/Makefile.am (modified) (4 diffs)

src/Fragmentation/Automation/Makefile.am

@@ -1 +1 @@
 # PLEASE adhere to the alphabetical ordering in this Makefile!
 # Also indentation by a single tab
+
+INCLUDES = -I$(top_srcdir)/LinearAlgebra/src
 
 MOSTLYCLEANFILES =
@@ -16 +18 @@
   JobId.cpp \
   Jobs/FragmentJob.cpp \
+  Jobs/MPQCCommandJob.cpp \
+  Jobs/MPQCCommandJob_MPQCData.cpp \
   Jobs/SystemCommandJob.cpp \
   Results/FragmentResult.cpp
@@ -23 +27 @@
   JobId.hpp \
   Jobs/FragmentJob.hpp \
+  Jobs/MPQCCommandJob.hpp \
+  Jobs/MPQCCommandJob_MPQCData.hpp \
   Jobs/SystemCommandJob.hpp \
   Results/FragmentResult.hpp
@@ -29 +35 @@
 libMolecuilderFragmentJobs_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Automation/
 nobase_libMolecuilderFragmentJobs_la_include_HEADERS = $(FRAGMENTJOBSHEADER)
+libMolecuilderFragmentJobs_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
+libMolecuilderFragmentJobs_la_LDFLAGS = $(AM_LDFLAGS)
 libMolecuilderFragmentJobs_la_SOURCES = $(FRAGMENTJOBSSOURCE)
 libMolecuilderFragmentJobs_la_LIBADD = \

src/Fragmentation/Automation/unittests/Makefile.am

@@ -6 +6 @@
   unittests/FragmentResultUnitTest.cpp \
   unittests/FragmentQueueUnitTest.cpp \
+  unittests/MPQCCommandJobUnitTest.cpp \
+  unittests/MPQCDataUnitTest.cpp \
   unittests/SystemCommandJobUnitTest.cpp
 
@@ -12 +14 @@
   unittests/FragmentResultUnitTest.hpp \
   unittests/FragmentQueueUnitTest.hpp \
+  unittests/MPQCCommandJobUnitTest.hpp \
+  unittests/MPQCDataUnitTest.hpp \
   unittests/SystemCommandJobUnitTest.hpp
 
@@ -18 +22 @@
   FragmentResultUnitTest \
   FragmentQueueUnitTest \
+  MPQCCommandJobUnitTest \
+  MPQCDataUnitTest \
   SystemCommandJobUnitTest
 
@@ -74 +80 @@
   ${CodePatterns_LIBS}
 
+MPQCCommandJobUnitTest_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
+MPQCCommandJobUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
+MPQCCommandJobUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+  unittests/MPQCCommandJobUnitTest.cpp \
+  unittests/MPQCCommandJobUnitTest.hpp
+MPQCCommandJobUnitTest_LDADD = \
+  libMolecuilderFragmentJobs.la \
+  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
+  $(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS) \
+  ${CodePatterns_LIBS}
+
+MPQCDataUnitTest_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
+MPQCDataUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
+MPQCDataUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
+  unittests/MPQCDataUnitTest.cpp \
+  unittests/MPQCDataUnitTest.hpp
+MPQCDataUnitTest_LDADD = \
+  libMolecuilderFragmentJobs.la \
+  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
+  $(BOOST_SYSTEM_LDFLAGS) $(BOOST_SYSTEM_LIBS) \
+  ${CodePatterns_LIBS}
+
 SystemCommandJobUnitTest_LDFLAGS = ${CodePatterns_LIBS} $(CPPUNIT_LIBS) -ldl
 SystemCommandJobUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}