source: src@ cdaae6

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 Candidate_v1.7.0 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
Name Size Rev Age Author Last Change
../
unittests fbbcde   14 years FrederikHeber FIX: TestRunner is now compiled based on AM_CONDITIONAL set by HAVE_ECUT.
UIElements 2ad1ec   14 years FrederikHeber Rewrite of how GLWorldScene and subsidiaries get notified of changed …
Thermostats 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Tesselation 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Shapes 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
RandomNumbers 7d46e3   14 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Parser 9f8b01   14 years FrederikHeber FIX: TremoloParser::processNeighbors() always ran through all …
LinkedCell fbbcde   14 years FrederikHeber FIX: TestRunner is now compiled based on AM_CONDITIONAL set by HAVE_ECUT.
Helpers 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Graph 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Fragmentation c9cafa   14 years FrederikHeber Some warning fixes. comparison signed/unsigned: - …
Element 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Dynamics 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
documentation 560bbe   14 years FrederikHeber AtomicInfo now also (re)stores ParticleInfo::Nr, molecule has own …
Descriptors 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Bond 3f7587   14 years FrederikHeber Made bond also an Observable. - for the moment this is not used.
Atom cdaae6   14 years FrederikHeber FIX: BondedParticle::OutputAdjacency() and ::OutputBonds() give …
Analysis 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Actions 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
WorldTime.hpp 1.9 KB ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 777 bytes ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.3 KB ​ ac5c36   14 years FrederikHeber FIX: Forgot to remove now unused idpool functions, were replaced by IdPool.
World.cpp 19.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
MoleculeListClass.hpp 1.6 KB ​ 02ce36   14 years FrederikHeber We now require CodePatterns 1.2.0. - this is due to the updated …
moleculelist.cpp 23.1 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
molecule_graph.cpp 13.3 KB ​ c9cafa   14 years FrederikHeber Some warning fixes. comparison signed/unsigned: - …
molecule_geometry.cpp 17.5 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
molecule.hpp 8.4 KB ​ 560bbe   14 years FrederikHeber AtomicInfo now also (re)stores ParticleInfo::Nr, molecule has own …
molecule.cpp 40.7 KB ​ 560bbe   14 years FrederikHeber AtomicInfo now also (re)stores ParticleInfo::Nr, molecule has own …
Makefile.am 12.6 KB ​ 3f7587   14 years FrederikHeber Made bond also an Observable. - for the moment this is not used.
IdPool_policy.hpp 1.0 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Formula.hpp 4.1 KB ​ e5c233   14 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Formula.cpp 14.9 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
cleanUp.hpp 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 4.5 KB ​ c9c3c9   14 years FrederikHeber MEMFIX: Forgot to purge AtomObserver instance.
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 3.9 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder.cpp 747 bytes ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Box.hpp 3.9 KB ​ 99f4ee   14 years FrederikHeber Class Box is now also an Observable. - it has two channels to notify …
Box.cpp 10.1 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
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