Changeset d2a0f6d

Timestamp:

Nov 13, 2012, 10:23:13 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, 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:

e9cfc4

Parents:

286a967

git-author:

Frederik Heber <heber@…> (07/13/12 14:16:26)

git-committer:

Frederik Heber <heber@…> (11/13/12 10:23:13)

Message:

VMGJob can now be conditionally compiled in via --with-vmg.

• requires vmg library from scafacos project which is can be brought in via a modified .pc file.
• AC_ARG_ENABLE checks for vmg, PKG_CHECK_MODULE for VMG.
• added AM_CONDITIONAL CONDVMG for this purpose.

Files:

• configure.ac (modified) (1 diff)
• src/Jobs/Makefile.am (modified) (3 diffs)
• src/Jobs/VMGJob.cpp (added)
• src/Jobs/VMGJob.hpp (added)

configure.ac

@@ -198 +198 @@
 AM_CONDITIONAL([CONDJOBMARKET], [test x"$enable_jobmarket" = x"yes"])
 
+# VMG library
+AC_MSG_CHECKING(whether to compile in long-range support via VMG)
+AC_ARG_ENABLE(
+  [vmg],
+  [AS_HELP_STRING([--enable-vmg], [turn on long-range potential calculation via VMG [default=no]])],
+  [enable_vmg=$enableval],
+  enable_vmg="no")
+AC_MSG_RESULT($enable_vmg)
+AS_IF([test x"$enable_vmg" != x"no"],[
+  PKG_CHECK_MODULES(VMG, VMG >= 0.1)
+  AC_SUBST(VMG_CFLAGS)
+  AC_SUBST(VMG_LIBS)
+])
+AM_CONDITIONAL([CONDVMG], [test x"$enable_vmg" = x"yes"])
+
+
 # Checks for header files.
 AC_HEADER_STDC

src/Jobs/Makefile.am

@@ -6 +6 @@
         Jobs/MPQCData.cpp \
         Jobs/MPQCJob.cpp
+if CONDVMG
+JOBSSOURCE += Jobs/VMGJob.cpp
+endif
 
 JOBSHEADER = \
@@ -14 +17 @@
         Jobs/MPQCData_printKeyNames.hpp \
         Jobs/MPQCJob.hpp 
+if CONDVMG
+JOBSSOURCE += Jobs/VMGJob.hpp
+endif
 
 lib_LTLIBRARIES += libMolecuilderJobs.la
 libMolecuilderJobs_la_includedir = $(includedir)/MoleCuilder/
 nobase_libMolecuilderJobs_la_include_HEADERS = $(JOBSHEADER)
-libMolecuilderJobs_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} ${JobMarket_CFLAGS}
+libMolecuilderJobs_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} ${JobMarket_CFLAGS} -Dvmg_float=double -Dvmg_int=int $(VMG_CFLAGS)
 libMolecuilderJobs_la_LDFLAGS = $(AM_LDFLAGS) \
   $(BOOST_SERIALIZATION_LDFLAGS) \
@@ -25 +31 @@
 libMolecuilderJobs_la_SOURCES = $(JOBSSOURCE)
 libMolecuilderJobs_la_LIBADD = \
+        $(VMG_LIBS) \
         $(JobMarket_LIBS) \
   $(BOOST_SERIALIZATION_LIBS) \