source: src@ 6bbdfb

Name Size Rev Age Author Last Change
../
unittests 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
UIElements 2050b2   11 years FrederikHeber Commented-out all debugging messages in QtMoleculeList rewrite.
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
Tesselation 5f7b95   11 years FrederikHeber Convex-envelope has debug parameter DoOutputEveryStep. - this writes …
Shapes 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Python 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
Potentials 423449   11 years FrederikHeber DISTFIX: POTENTIALSOURCES was overwritten, not added to.
Parser 910a5d   11 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
Parameters f8bccc   11 years FrederikHeber FIX: QtQueryList now works with pointers, FileQtQuery gives name of …
LinkedCell 8cc22f   11 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
Jobs 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Helpers adb51ab   12 years FrederikHeber FragmentationAction stores cycles to file and in …
Graph 910a5d   11 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
FunctionApproximation 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Fragmentation 910a5d   11 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
Filling df9f20   11 years FrederikHeber Refactored FillSurfaceAction to also use FillerPreparators. - added …
Element 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
documentation 8544b32   11 years FrederikHeber DOCU: Added extensive explanation how convexization works. - updated …
Descriptors 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Bond 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Atom d05088   11 years FrederikHeber FIX: Atom is notified when its father dies and resets father to itself …
Analysis 833b15   11 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
Actions 6bbdfb   11 years FrederikHeber tempcommit: Trying to make run_thread relaunchable whenever new Action …
WorldTime.hpp 2.0 KB ​ e3f9b8   12 years FrederikHeber FIX: WorldTime's dstor is now virtual.
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 16.8 KB ​ cad383   11 years FrederikHeber Added push/pop[Atoms|Molecules]Selection to World. - this is mostly …
World.cpp 26.5 KB ​ 4f2895   11 years FrederikHeber FIX: World::SetTime() erased molecules twice. - once in SetTime() and …
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 …
Server.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
poolworker.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
MoleculeListClass.hpp 1.4 KB ​ dcbb5d   13 years FrederikHeber REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
moleculelist.cpp 21.9 KB ​ 910a5d   11 years FrederikHeber atom::father is now accessible through getter and setter only. - this …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.cpp 3.7 KB ​ a7aebd   11 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
molecule_geometry.cpp 17.3 KB ​ 8cc22f   11 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
molecule.hpp 10.0 KB ​ 24edfe   11 years FrederikHeber Added AboutToBeRemoved channel to molecule. - this allows UI elements …
molecule.cpp 40.0 KB ​ 0a5beb   11 years FrederikHeber MEMFIX: removeAtomsinMolecule() worked directly with …
Makefile.am 15.6 KB ​ 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
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 ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
controller_MPQCCommandJob.cpp 13.9 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
controller_AddOn_MPQCCommandJob.cpp 1.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller.cpp 1.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.8 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
cleanUp.cpp 7.5 KB ​ 96c7d2   11 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
builder_init.hpp 328 bytes ​ 415ddd   11 years FrederikHeber ActionQueue now contains a run thread. - otherwise the progress bar …
builder_init.cpp 4.8 KB ​ 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
builder.cpp 1.7 KB ​ cf5b40   11 years FrederikHeber FIX: On defined LOG_OBSERVER we also enableLogging() in main(). - I …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
Box_BoundaryConditions.cpp 7.3 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Box.hpp 4.6 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.cpp 12.1 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
AtomIdSet.hpp 1.9 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.cpp 6.0 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
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