source: src@ 06536b

Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
Name Size Rev Age Author Last Change
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unittests c1c6cb   8 years frederik.heber Added unit tests for BondVectors. - Added tests on up-to-date …
UIElements f4b6bc9   8 years frederik.heber Query::handle() no longer returns bool but has internal result flag. …
Thermostats 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Tesselation 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Shapes 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
RandomNumbers 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Python 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Potentials 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Parser 70caa3   7 years frederik.heber FIX: FormatParserStorage would open new streams per SaveAll(). - we …
Parameters f79d65   8 years frederik.heber Vector(s) are now stored as strings in Querys intermediately. - they …
LinkedCell 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Jobs dde50d   8 years frederik.heber FIX: boost::serialization 1.58 introduced changes which breaks …
Helpers 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Graph 83956e   7 years frederik.heber Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish …
Geometry fd4e8c   8 years frederik.heber GeometryRegistry knows a list of protected names.
FunctionApproximation d3e1d5   8 years frederik.heber FIX: unnecessary output iterator present in …
Fragmentation 456f19   8 years frederik.heber SpecificFragmentController checks whether there are still workers left …
Filling 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Element 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Dynamics 06536b   7 years frederik.heber annealWithBondGraph_BarzilaiBorwein() is using getBBStepWidth(), too.
documentation 3cfb31   8 years frederik.heber DOCU: Updated potentials.dox.
Descriptors 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Bond 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Atom 6145577   8 years frederik.heber FIX: ForceAnnealingAction's Undo is again working. - …
Analysis 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Actions 4b2adf   7 years frederik.heber ForceAnnealiing now returns bool to indicate stop condition for …
WorldTime.hpp 2.0 KB ​ e3f9b8   12 years FrederikHeber FIX: WorldTime's dstor is now virtual.
WorldTime.cpp 2.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 19.8 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World.cpp 33.2 KB ​ 7294dc   8 years frederik.heber FIX: Fixing the use of the trajectories that were changed to maps. - …
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 …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
Server.cpp 1.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
poolworker.cpp 1.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeObserver.hpp 896 bytes ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
MoleculeObserver.cpp 1.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.cpp 3.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
molecule_graph.cpp 13.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
molecule_geometry.cpp 17.6 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
molecule.hpp 14.2 KB ​ 67c4ea   10 years FrederikHeber FIX: molecule returned BondCount twice as large.
molecule.cpp 46.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Makefile.am 15.7 KB ​ f433ec   8 years frederik.heber We now obtain weights via levmar minimization. - this should yield …
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 ​ 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
Formula.cpp 15.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
EntityObserver_impl.hpp 1.5 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
EntityObserver.hpp 2.1 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
controller_MPQCCommandJob.cpp 13.9 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller_AddOn_MPQCCommandJob.cpp 1.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
controller.cpp 1.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.8 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
cleanUp.cpp 7.5 KB ​ d8c6c7   8 years frederik.heber Added GeometryObject and GeometryRegistry. - GeometryObject …
builder_init.hpp 327 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
builder_init.cpp 5.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
builder.cpp 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
Box_BoundaryConditions.cpp 7.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Box.hpp 4.6 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.cpp 12.2 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
AtomIdSet.hpp 2.0 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.cpp 6.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
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