Changeset f06d52 for src

Timestamp:

Dec 19, 2012, 3:25:03 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:

bf12d1

Parents:

fe0355

git-author:

Frederik Heber <heber@…> (10/02/12 12:16:04)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:03)

Message:

Added LevMartester that employs levmar package for non-linear regression.

• as liblevmar is not a dynamically linked library, we don't need lapack.
• path to levmar has to be given with --with-levmar (and is not tested so far).
• LevMartester is linked against liblevmar and with includes.
• copied Meyer's (reformulated) problem from lmdemo.c which is solved to same result.

Location:

src

Files:

• LevMartester.cpp (added)
• Makefile.am (modified) (1 diff)

src/Makefile.am

@@ -475 +475 @@
 endif
 
+if CONDLEVMAR
+bin_PROGRAMS += LevMartester
+LevMartester_SOURCES = LevMartester.cpp
+LevMartester_CPPFLAGS = $(AM_CPPFLAGS) $(LEVMAR_CPPFLAGS)
+LevMartester_LDFLAGS = $(AM_LDFLAGS) $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_PROGRAM_OPTIONS_LDFLAGS) $(BOOST_FILESYSTEM_LDFLAGS) $(BOOST_SYSTEM_LDFLAGS) ${CodePatterns_LDFLAGS} $(LEVMAR_LDFLAGS)
+LevMartester_LDADD = \
+        libMolecuilderFragmentation.la \
+        libMolecuilderFragmentation_getFromKeysetStub.la \
+        libMolecuilderFragmentationSetValues.la \
+        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+        $(BOOST_SERIALIZATION_LIBS) \
+        $(BOOST_PROGRAM_OPTIONS_LIBS) \
+        $(BOOST_FILESYSTEM_LIBS) \
+        $(BOOST_SYSTEM_LIBS) \
+        ${CodePatterns_LIBS} \
+        $(LEVMAR_LIBS) \
+        $(LAPACK_LIBS) $(BLAS_LIBS) $(LIBS) $(FLIBS)
+endif
+
 unity_SOURCES = unity.cpp
 unity_CPPFLAGS = $(AM_CPPFLAGS)