source: src@ 361805

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 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
UIElements 8453b3   13 years FrederikHeber Exemplarily modified PairCorrelationAction.def to have specific …
Thermostats 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Tesselation ce7bfd   13 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Shapes b98a32   13 years FrederikHeber FIX: Some fixes to Resize_Impl functions. - replaced 1/ by 1./. - …
RandomNumbers 7d46e3   13 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Parser e45c1d   13 years FrederikHeber Added ParameterExceptions, is caught by Dialog::checkAll() for the …
Parameters 361805   13 years FrederikHeber BoxVectorValidator implemented - TESTFIX: Created …
LinkedCell ce7bfd   13 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Helpers 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Graph 108968   13 years FrederikHeber FIX: Rewrite of BondGraph's CreateAdjacency() and …
Fragmentation e791dc   13 years FrederikHeber Removed molecule::doCountAtom() and added …
Filling d496fd   13 years FrederikHeber FIX: SurfaceInserter now always normalizes alignedAxis in cstor.
Element 1ce04b   13 years FrederikHeber TYPO in comment
Dynamics 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
documentation b2c302   13 years FrederikHeber DOCU: Extended documentation on how values from the user are …
Descriptors 57f743   13 years FrederikHeber FIX: AtomIdDescriptor was not using internal_iterator but full …
Bond af9be32   13 years FrederikHeber Added BondInfo to store bond's state information for later …
Atom 760c4c   13 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
Analysis 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Actions 361805   13 years FrederikHeber BoxVectorValidator implemented - TESTFIX: Created …
WorldTime.hpp 2.0 KB ​ 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
WorldTime.cpp 1.6 KB ​ c0ed1e   13 years FrederikHeber FIX: WorldTime::setTime only gives update when given time step is …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.6 KB ​ 992bd5   13 years ankele fixed some typoes in comments
World.cpp 22.3 KB ​ 992bd5   13 years ankele fixed some typoes in comments
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 1.4 KB ​ 4d2b33   13 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
moleculelist.cpp 21.1 KB ​ ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   13 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
molecule_graph.cpp 13.3 KB ​ 52ed5b   13 years FrederikHeber Ids handed out by molecule now start with 1. - this required some …
molecule_geometry.cpp 17.6 KB ​ f221e3   13 years FrederikHeber FIX: molecule::RotateToPrincipalAxisSystem() now always normalizes …
molecule.hpp 8.9 KB ​ 6a3c83   13 years FrederikHeber Cleaned observer structure in molecule. - FIX: Several OBSERVE were …
molecule.cpp 37.2 KB ​ 575343   13 years FrederikHeber added OBSERVE to molecule::SetNameFromFilename
Makefile.am 13.1 KB ​ 8453b3   13 years FrederikHeber Exemplarily modified PairCorrelationAction.def to have specific …
IdPool_policy.hpp 1.0 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.hpp 2.8 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Formula.hpp 4.0 KB ​ 47ed3d   13 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
Formula.cpp 14.5 KB ​ ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
cleanUp.hpp 354 bytes ​ 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 4.5 KB ​ c9c3c9   13 years FrederikHeber MEMFIX: Forgot to purge AtomObserver instance.
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 ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder.cpp 747 bytes ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
Box_BoundaryConditions.hpp 2.3 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box_BoundaryConditions.cpp 6.7 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box.hpp 4.6 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box.cpp 11.4 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
AtomIdSet.hpp 1.8 KB ​ 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 …
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