source: src@ 13e5be

stable v1.7.0
Name Size Rev Age Author Last Change
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Actions 5d18f3   6 weeks frederik.heber FIX: PotentialTrainer did not heed take-best correctly. - we used the …
Analysis 641550   2 months frederik.heber FIX: Fixes GetBondLength off-by-one. - in ad09292f6 we overlooked …
Atom 4b2207   4 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was …
Bond 9782e20   20 months frederik.heber BondifyAction: added undo/redo. - DOC: fixed small typo in Action's …
Descriptors 49874c   5 years frederik.heber FIX: Needed to remove some boost::cref in ..Descriptors. - gcc …
documentation 3cfb31   8 years frederik.heber DOCU: Updated potentials.dox.
Dynamics 4b2207   4 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was …
Element ce666c   2 months frederik.heber Adds double/triple H bond distance and angle for S, P. - these are …
Filling 0f9eb0   5 years frederik.heber Modified fstream checks to good() or eof(). - not using != or == NULL.
Fragmentation ae9ad6   2 months frederik.heber Removes check in FragmentationAutomation's ReceiveResults. - we can …
FunctionApproximation fb08cc   3 years frederik.heber Increases precision of distance-energy table. - PotentialTrainer's …
Geometry fd4e8c   8 years frederik.heber GeometryRegistry knows a list of protected names.
Graph 70975a   6 weeks frederik.heber FIX: Graph6ReaderUnitTest had wrong graph6 string.
Helpers 4b2207   4 years frederik.heber FIX: SaveEnergiesAction did not use correct units. - temperature was …
Jobs 6294b6   2 months frederik.heber MPQCJob mutes output on verbosity level 0 and unmutes else. - we …
LinkedCell f3eb6a   5 years frederik.heber FIX: LinkedCell_model executes deletes right away. - we use the …
Parameters f79d65   8 years frederik.heber Vector(s) are now stored as strings in Querys intermediately. - they …
Parser 780bfa   2 months frederik.heber FIX: FormatParserStorage did not add parser instance on SetOutput. - …
Potentials 5d18f3   6 weeks frederik.heber FIX: PotentialTrainer did not heed take-best correctly. - we used the …
Python a93896   8 weeks frederik.heber Ignores pyMoleCuilder import in python script. - TEST: LoadSession …
RandomNumbers 0ad4781   5 years frederik.heber Added action to randomly select a set of atoms. - needed to make new …
Shapes 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 …
Thermostats 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
UIElements 85dd16   6 weeks frederik.heber Adds new tab "All potentials". - tab lists all potentials from …
unittests c1c6cb   8 years frederik.heber Added unit tests for BondVectors. - Added tests on up-to-date …
AtomIdSet.cpp 6.3 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 …
Box.cpp 12.2 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_BoundaryConditions.cpp 7.3 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
builder.cpp 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ c41ce0   2 months frederik.heber Adds qt_size and qt_position arguments to control Qt window size. - …
builder_init.hpp 327 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.6 KB ​ ecc050   4 years frederik.heber pyMoleCuilder's wait() has return value. - tells whether actions have …
cleanUp.hpp 421 bytes ​ ecc050   4 years frederik.heber pyMoleCuilder's wait() has return value. - tells whether actions have …
config.cpp 1.8 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 …
controller.cpp 1.2 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_MPQCCommandJob.cpp 13.9 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. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
EntityObserver.hpp 2.1 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
EntityObserver_impl.hpp 1.5 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
Formula.cpp 15.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.9 KB ​ e0e77e   4 years frederik.heber Switch off defragmenting of World's atomic id pool. - with increased …
IdPool_policy.hpp 1.0 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 15.8 KB ​ 9f55b9   5 years frederik.heber Extracted functor StretchBondUtil from StretchBondAction.
molecule.cpp 46.8 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_geometry.cpp 17.6 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 …
MoleculeLeafClass.cpp 3.7 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() …
MoleculeObserver.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 …
poolworker.cpp 1.7 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
Server.cpp 1.4 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 33.2 KB ​ e0e77e   4 years frederik.heber Switch off defragmenting of World's atomic id pool. - with increased …
World.hpp 19.8 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 9eb71b3   8 years frederik.heber Commented out MemDebug include and Memory::ignore. - MemDebug clashes …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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