source: src@ 7672551

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
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unittests 8f6e2a   14 years FrederikHeber Added new class Cluster as atomIdset with a Shape. - inherits …
UIElements a88452   14 years FrederikHeber Added new Action subfolder, menu, and CommandLine options map, and …
Thermostats 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Tesselation 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
Shapes 7672551   14 years FrederikHeber Split off class definition of LinePoint from module Line.cpp - added …
RandomNumbers 7d46e3   14 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Parser 955b91   14 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
LinkedCell 8f6e2a   14 years FrederikHeber Added new class Cluster as atomIdset with a Shape. - inherits …
Helpers 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Graph 8e1f901   14 years FrederikHeber molecule uses AtomIdSet now, rename getAtoms -> getAtomIds(). - …
Fragmentation 8e1f901   14 years FrederikHeber molecule uses AtomIdSet now, rename getAtoms -> getAtomIds(). - …
Filling 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
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 b380ed   14 years FrederikHeber DOCU: Added concept for new construct Filling.
Descriptors d927ab   14 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
Bond 3f7587   14 years FrederikHeber Made bond also an Observable. - for the moment this is not used.
Atom 9e1d01   14 years FrederikHeber Added CopyAtoms structure. - this creates a copy of a vector of atoms …
Analysis c1a9d6   14 years FrederikHeber Rewrote PairCorrelation() to make use of new LinkedCell construct. - …
Actions e9ad43   14 years FrederikHeber FillRegularGridAction now expects the filler as selected molecule, all …
WorldTime.hpp 2.0 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
WorldTime.cpp 1.5 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.5 KB ​ ea7a50   14 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
World.cpp 19.8 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
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 1.4 KB ​ 4d2b33   14 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
moleculelist.cpp 21.1 KB ​ 4d2b33   14 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
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 ​ 52ed5b   14 years FrederikHeber Ids handed out by molecule now start with 1. - this required some …
molecule_geometry.cpp 17.5 KB ​ 712886   14 years FrederikHeber Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.
molecule.hpp 8.4 KB ​ c67ff9   14 years FrederikHeber Added molecule::getBoundingShape() and unit test MoleculeUnitTest on …
molecule.cpp 38.9 KB ​ c67ff9   14 years FrederikHeber Added molecule::getBoundingShape() and unit test MoleculeUnitTest on …
Makefile.am 12.7 KB ​ 0d57cbe   14 years FrederikHeber Added Node and NodeSet for a position and a vector of Positions.
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 4.1 KB ​ e5c233   14 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
Formula.cpp 15.0 KB ​ 955b91   14 years FrederikHeber FIX: Removed using namespace std in Vector.hpp. - this caused some …
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_BoundaryConditions.hpp 2.2 KB ​ c52e08   14 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
Box_BoundaryConditions.cpp 6.2 KB ​ c52e08   14 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
Box.hpp 4.5 KB ​ 2a0271   14 years FrederikHeber New function Box::isValid() to be discerned from ::isInside(). - …
Box.cpp 11.2 KB ​ 2a0271   14 years FrederikHeber New function Box::isValid() to be discerned from ::isInside(). - …
AtomIdSet.hpp 1.7 KB ​ 5e6534   14 years FrederikHeber Refactored transform_iterator out of class molecule as AtomIdSet. - …
AtomIdSet.cpp 4.8 KB ​ 5e6534   14 years FrederikHeber Refactored transform_iterator out of class molecule as AtomIdSet. - …
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