Changeset e2e0a5a for src

Timestamp:

Oct 5, 2011, 9:18:20 AM (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:

807c0e

Parents:

c4cde1

git-author:

Frederik Heber <heber@…> (09/16/10 09:25:01)

git-committer:

Frederik Heber <heber@…> (10/05/11 09:18:20)

Message:

Added Daniels version from 2010/09/15 and Makefile stuff to this branch.

• Changed Daniels version a bit such that it compiles:
  • removed code that is in comments
  • BUG: FragmentationSubgraphDissection() has to be in front of removal of original molecule.
  • rotation done by Line::RotateVector() as well
  • replaced while by tighter for loops

Changes from rebase to v1.1.3:

• no need to populate actions, removed MapOfActions include.
• replaced instantiated parsers by getter to FormatParserStorage().
• added MemDebug.hpp and config.h inclusion to mizelledata.cpp.

Location:

src

Files:

• Makefile.am (modified) (2 diffs)
• mizelledata.cpp (added)

src/Makefile.am

@@ -271 +271 @@
 
 noinst_LIBRARIES = libmenu.a
-bin_PROGRAMS = molecuilder molecuildergui joiner analyzer
+bin_PROGRAMS = mizelledata molecuilder molecuildergui joiner analyzer
 EXTRA_PROGRAMS = unity
 
@@ -277 +277 @@
 
 libmenu_a_SOURCES = ${UISOURCE} ${UIHEADER} 
+
+# mizelledata stuff
+mizelledata_SOURCES = mizelledata.cpp
+mizelledata_CXXFLAGS = $(BOOST_CPPFLAGS)
+mizelledata_LDFLAGS = $(BOOST_LIB)
+mizelledata_LDADD = \
+        libMolecuilderUI.la \
+        $(top_builddir)/LinearAlgebra/src/LinearAlgebra/libLinearAlgebra.la \
+        ${CodePatterns_LIBS} \
+        $(BOOST_LIB)
 
 molecuilder_DATA = elements.db valence.db orbitals.db Hbonddistance.db Hbondangle.db