Changeset 936a02 for src

Timestamp:

Nov 10, 2011, 4:05:39 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:

bde4a6

Parents:

1a041f

git-author:

Frederik Heber <heber@…> (11/10/11 14:57:21)

git-committer:

Frederik Heber <heber@…> (11/10/11 16:05:39)

Message:

Creating data dir for bondtables, databases, and molecules.

• Moved .db files from src/Element to data/databases.
• Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables as an initial bond table from geometry optimization of bielemental systems.
• Added some abitrary molecules to data/molecules.
• Added src/documentation/data.dox to explain purpose of the folder.

Location:

src

Files:

• Makefile.am (modified) (2 diffs)
• documentation/data.dox (added)
• documentation/mainpage.dox (modified) (1 diff)

src/Makefile.am

@@ -251 +251 @@
 INCLUDES = -I$(top_srcdir)/src/unittests -I$(top_srcdir)/src/Actions -I$(top_srcdir)/src/UIElements -I$(top_srcdir)/LinearAlgebra/src
 
+libmenu_a_SOURCES = ${UISOURCE} ${UIHEADER} 
 noinst_LIBRARIES = libmenu.a
 bin_PROGRAMS += molecuilder molecuildergui joiner analyzer
 EXTRA_PROGRAMS = unity
 
-molecuilderdir = ${bindir}
-
-libmenu_a_SOURCES = ${UISOURCE} ${UIHEADER} 
-
-molecuilder_DATA = Element/elements.db Element/valence.db Element/orbitals.db Element/Hbonddistance.db Element/Hbondangle.db
+
+extrastuffdir = $(datadir)/@PACKAGE@/data
+databasedir = $(extrastuffdir)/databases
+database_DATA = \
+        ${top_srcdir}/data/databases/*.db
+
+bondtabledir = $(extrastuffdir)/bondtables
+bondtable_DATA = \
+        ${top_srcdir}/data/bondtables/*.dat
+
+moleculedir = $(extrastuffdir)/molecules
+molecule_DATA = \
+        ${top_srcdir}/data/molecules/*.pdb
 
 
@@ -363 +372 @@
         fi
 
-EXTRA_DIST = $(srcdir)/.git-version $(molecuilder_DATA)
+EXTRA_DIST = \
+        $(srcdir)/.git-version \
+        $(bondtable_DATA) \
+        $(database_DATA) \
+        $(molecule_DATA)
 
 $(srcdir)/version.c: $(srcdir)/.git-version

src/documentation/mainpage.dox

@@ -67 +67 @@
  * \li \ref tests
  * \li \ref launch
+ * \li \ref data
  * \li \ref debug
  * \li \ref code