source: src@ 93eae36

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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Actions 2db053   13 years FrederikHeber Added action to fill selected atoms on sphere surface.
Analysis 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Atom 5cdd83   13 years FrederikHeber FIX: AtomicInfo.hpp lacked some inclusions, had only forward declarations.
Bond 3f7587   13 years FrederikHeber Made bond also an Observable. - for the moment this is not used.
Descriptors 57f743   13 years FrederikHeber FIX: AtomIdDescriptor was not using internal_iterator but full …
documentation dba7b0   13 years FrederikHeber Extended filling documentation for Inserter.
Dynamics 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Element ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
Filling 93eae36   13 years FrederikHeber Added new Inserter working on surfaces of Sphere's. - We also align …
Fragmentation e791dc   13 years FrederikHeber Removed molecule::doCountAtom() and added …
Graph 108968   13 years FrederikHeber FIX: Rewrite of BondGraph's CreateAdjacency() and …
Helpers 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
LinkedCell ce7bfd   13 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Parser 259887   13 years FrederikHeber FIX: XyzParser stumbled over empty comment line. - FormatParser< xyz …
RandomNumbers 7d46e3   13 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Shapes b98a32   13 years FrederikHeber FIX: Some fixes to Resize_Impl functions. - replaced 1/ by 1./. - …
Tesselation ce7bfd   13 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Thermostats 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
UIElements ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
unittests 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
AtomIdSet.cpp 5.2 KB ​ 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
AtomIdSet.hpp 1.8 KB ​ 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
Box.cpp 11.2 KB ​ 2a0271   13 years FrederikHeber New function Box::isValid() to be discerned from ::isInside(). - …
Box.hpp 4.5 KB ​ 2a0271   13 years FrederikHeber New function Box::isValid() to be discerned from ::isInside(). - …
Box_BoundaryConditions.cpp 6.2 KB ​ c52e08   13 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
Box_BoundaryConditions.hpp 2.2 KB ​ c52e08   13 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
builder.cpp 747 bytes ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder_init.cpp 3.9 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder_init.hpp 329 bytes ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
cleanUp.cpp 4.5 KB ​ c9c3c9   13 years FrederikHeber MEMFIX: Forgot to purge AtomObserver instance.
cleanUp.hpp 354 bytes ​ 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
config.cpp 1.1 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
Formula.cpp 14.5 KB ​ ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
Formula.hpp 4.0 KB ​ 47ed3d   13 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   13 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool_policy.hpp 1.0 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 13.0 KB ​ 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
molecule.cpp 36.7 KB ​ 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
molecule.hpp 8.7 KB ​ 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
molecule_geometry.cpp 17.5 KB ​ 712886   13 years FrederikHeber Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.
molecule_graph.cpp 13.3 KB ​ 52ed5b   13 years FrederikHeber Ids handed out by molecule now start with 1. - this required some …
MoleculeLeafClass.cpp 9.3 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
moleculelist.cpp 21.1 KB ​ ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
MoleculeListClass.hpp 1.4 KB ​ 4d2b33   13 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
types.hpp 482 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 21.5 KB ​ ebc499   13 years FrederikHeber Added InvertMoleculesAction and InvertAtomsAction. - World has two …
World.hpp 15.6 KB ​ ebc499   13 years FrederikHeber Added InvertMoleculesAction and InvertAtomsAction. - World has two …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 1.5 KB ​ 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
WorldTime.hpp 2.0 KB ​ 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
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