Changeset e2c2b1

Timestamp:

Feb 7, 2016, 5:57:03 AM (9 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:

50c45f

Parents:

69a420

git-author:

Frederik Heber <heber@…> (12/14/15 09:57:37)

git-committer:

Frederik Heber <heber@…> (02/07/16 05:57:03)

Message:

World's ObservedContainer no longer observe.

• This requires CodePatterns 1.3.1 from now on.
• I had misunderstood what Till had planed with these ObservedContainers for a long time: I though they would cause an OBSERVE signal for every iterator step but this is not the case. Rather they accumulate all OBSERVE signals to have them fire AFTER the loop is done. This is achieved through the depth count of the observer protectors.
• Sadly, this runs against what we do with the lastchangedatom. We need the information right away as we the Observer/Observable stuff does not transport any information and always updating all is way too costly.
• Hence, in CodePatterns we have implemented an UnobservedIterator which is used in ObservedContainer and does not cause any OBSERVE signals.
• The source of the problem was createAtom() in a loop over selectedAtoms and these atoms not getting created (w.r.t QtInstanceBoard) before the molecule's got note of it (cause they are at depth 1).

Files:

• configure.ac (modified) (1 diff)
• src/World.cpp (modified) (1 diff)
• src/World.hpp (modified) (1 diff)

configure.ac

@@ -242 +242 @@
 
 
-# CodePatterns library (requiring ObservedValue.hpp)
-AM_PATH_CODEPATTERNS([1.3.0], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
+# CodePatterns library (requiring UnobservedIterator)
+AM_PATH_CODEPATTERNS([1.3.1], $have_debug,,[AC_MSG_ERROR([Missing CodePatterns library, please specify PKG_CONFIG_PATH or use --with-codepatterns...])])
 
 # JobMarket library (needs boost/archive/iserializer.hpp before MemDebug.hpp)

src/World.cpp

@@ -1012 +1012 @@
 CONSTRUCT_SINGLETON(World)
 
-CONSTRUCT_OBSERVEDCONTAINER(World::AtomSTLSet)
-
-CONSTRUCT_OBSERVEDCONTAINER(World::MoleculeSTLSet)
+CONSTRUCT_OBSERVEDCONTAINER(World::AtomSTLSet, UnobservedIterator<World::AtomSTLSet> )
+
+CONSTRUCT_OBSERVEDCONTAINER(World::MoleculeSTLSet, UnobservedIterator<World::MoleculeSTLSet> )
 
 /******************************* deprecated Legacy Stuff ***********************/

src/World.hpp

@@ -105 +105 @@
 
   // Types for Atom and Molecule structures
-  typedef ObservedContainer< AtomSTLSet > AtomSet;
-  typedef ObservedContainer< MoleculeSTLSet > MoleculeSet;
+  typedef ObservedContainer< AtomSTLSet, UnobservedIterator<AtomSTLSet> > AtomSet;
+  typedef ObservedContainer< MoleculeSTLSet, UnobservedIterator<MoleculeSTLSet> > MoleculeSet;
 
   typedef ATOMSET(std::vector) AtomComposite;