source: src@ 91f592

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
Name Size Rev Age Author Last Change
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unittests 91f592   13 years FrederikHeber Added own convenience library for LinkedCell construct.
UIElements 91f592   13 years FrederikHeber Added own convenience library for LinkedCell construct.
Thermostats d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Tesselation 53c7fc   13 years FrederikHeber Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. - …
Shapes d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
RandomNumbers d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Parser 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
LinkedCell 91f592   13 years FrederikHeber Added own convenience library for LinkedCell construct.
Helpers d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Graph 53c7fc   13 years FrederikHeber Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. - …
Fragmentation 53c7fc   13 years FrederikHeber Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. - …
Element d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Dynamics adb5cda   13 years FrederikHeber Removed typedef molecule::atomSet and some commented-out, deprecated …
documentation 3e4fb6   13 years FrederikHeber Added template class IdPool used by World to manage defragmentable id …
Descriptors adb5cda   13 years FrederikHeber Removed typedef molecule::atomSet and some commented-out, deprecated …
Bond d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Analysis aa6c75   13 years FrederikHeber Removed some unnecessary LinkedCell.hpp include's.
Actions aa6c75   13 years FrederikHeber Removed some unnecessary LinkedCell.hpp include's.
WorldTime.hpp 1.9 KB ​ ce7fdc   13 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 777 bytes ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.1 KB ​ 3e4fb6   13 years FrederikHeber Added template class IdPool used by World to manage defragmentable id …
World.cpp 18.6 KB ​ 3e4fb6   13 years FrederikHeber Added template class IdPool used by World to manage defragmentable id …
version.h 103 bytes ​ 5f8660a   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
MoleculeListClass.hpp 1.6 KB ​ babcc1   13 years FrederikHeber MoleculeListClass::OutputConfigForListOfFragments() now uses …
moleculelist.cpp 23.1 KB ​ 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
molecule_graph.cpp 13.3 KB ​ 53c7fc   13 years FrederikHeber Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. - …
molecule_geometry.cpp 17.5 KB ​ 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
molecule.hpp 7.6 KB ​ adb5cda   13 years FrederikHeber Removed typedef molecule::atomSet and some commented-out, deprecated …
molecule.cpp 40.4 KB ​ 53c7fc   13 years FrederikHeber Moved linkedcell.[ch]pp and related files to folder src/LinkedCell. - …
Makefile.am 12.8 KB ​ 91f592   13 years FrederikHeber Added own convenience library for LinkedCell construct.
IdPool_impl.hpp 3.8 KB ​ 3e4fb6   13 years FrederikHeber Added template class IdPool used by World to manage defragmentable id …
IdPool.hpp 2.5 KB ​ 3e4fb6   13 years FrederikHeber Added template class IdPool used by World to manage defragmentable id …
Formula.hpp 4.1 KB ​ e5c233   13 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Formula.cpp 14.9 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
cleanUp.hpp 354 bytes ​ 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 4.4 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
builder_init.hpp 329 bytes ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 3.9 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
builder.cpp 747 bytes ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
Box.hpp 3.6 KB ​ de29ad6   13 years FrederikHeber Some optimization to speed up Subgraph dissections. - Replaced …
Box.cpp 8.6 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
AtomSet.hpp 5.4 KB ​ 8009ce   14 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
AtomicInfo.hpp 770 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomicInfo.cpp 1.7 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_particleinfo.hpp 1.4 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.cpp 1.3 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_observable.hpp 1.0 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.cpp 868 bytes ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_graphnodeinfo.hpp 1.4 KB ​ d74077   14 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_graphnodeinfo.cpp 763 bytes ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_graphnode.hpp 913 bytes ​ f9183b   14 years FrederikHeber BUGFIX: graph info per bond is now output nicely. - added operator<< …
atom_graphnode.cpp 1.5 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_bondedparticleinfo.hpp 2.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.cpp 2.3 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_bondedparticle.hpp 1.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticle.cpp 10.4 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom_atominfo.hpp 7.9 KB ​ 35a25a   13 years FrederikHeber AtomInfo does not store ref to element anymore but only atomic number. …
atom_atominfo.cpp 19.8 KB ​ d103d3   13 years FrederikHeber Added additional check in CodeCheck's project disclaimer for current …
atom.hpp 8.6 KB ​ 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
atom.cpp 9.2 KB ​ 59fff1   13 years FrederikHeber Replaced the molecule::const_iterator by a true const version of the …
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