source: src@ 8bb475f

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
../
verbose.hpp 824 bytes ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
verbose.cpp 1.7 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
vector.hpp 2.6 KB ​ 46670d   16 years FrederikHeber BUGFIXES to some vector functions. - Vector::MakeNormalVector() ... …
vector.cpp 32.8 KB ​ 46670d   16 years FrederikHeber BUGFIXES to some vector functions. - Vector::MakeNormalVector() ... …
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
tesselationhelpers.hpp 1.5 KB ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
tesselationhelpers.cpp 13.6 KB ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
tesselation.hpp 8.7 KB ​ 1999d8   16 years FrederikHeber BUGFIX: PointCloud implementation in molecule stopped one before last, …
tesselation.cpp 101.2 KB ​ 1999d8   16 years FrederikHeber BUGFIX: PointCloud implementation in molecule stopped one before last, …
stackclass.hpp 9.0 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
periodentafel.hpp 1.1 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
periodentafel.cpp 9.4 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
parser.hpp 4.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
parser.cpp 47.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
molecules.hpp 13.8 KB ​ 1999d8   16 years FrederikHeber BUGFIX: PointCloud implementation in molecule stopped one before last, …
molecules.cpp 248.5 KB ​ 1999d8   16 years FrederikHeber BUGFIX: PointCloud implementation in molecule stopped one before last, …
moleculelist.cpp 38.8 KB ​ a80fbdf   16 years FrederikHeber class config definitions moved to their own header file. NOTE: …
Makefile.am 1.0 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
linkedcell.hpp 1.5 KB ​ 0f4538   16 years Saskia Metzler new function LinkedCell::GetNeighbourBounds() - …
linkedcell.cpp 5.4 KB ​ 1999d8   16 years FrederikHeber BUGFIX: PointCloud implementation in molecule stopped one before last, …
joiner.cpp 11.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
helpers.hpp 7.6 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
helpers.cpp 5.6 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
Hbonddistance.db 204 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
graph.hpp 1.5 KB ​ 5621c3   17 years FrederikHeber Begin of implementing classes Graph, SubGraph, Node and Edge. So far …
graph.cpp 883 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.hpp 958 bytes ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
ellipsoid.cpp 16.4 KB ​ 357fba   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
elements.db 4.4 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.hpp 1.7 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
element.cpp 1.5 KB ​ cd4ccc   16 years FrederikHeber definitions for class element and verbose moved to their own header …
defs.hpp 4.9 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
datacreator.hpp 4.9 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
datacreator.cpp 35.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
config.hpp 2.9 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
config.cpp 90.6 KB ​ a80fbdf   16 years FrederikHeber class config definitions moved to their own header file. NOTE: …
builder.cpp 88.5 KB ​ 8bb475f   16 years FrederikHeber ParseCommandLineOptions(), NonConvex tesselation is now clocked.
boundary.hpp 1.8 KB ​ f3278b   16 years FrederikHeber Test case of filling a simulation domain with water included.
boundary.cpp 50.1 KB ​ 133d56   16 years FrederikHeber output of terminating special property comment in .r3d file had no "#" …
bond.hpp 1.5 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
bond.cpp 4.0 KB ​ edb93c   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
atom.hpp 2.4 KB ​ 055861   16 years FrederikHeber new stream operator with just one parameter and virtual destructor
atom.cpp 3.4 KB ​ 055861   16 years FrederikHeber new stream operator with just one parameter and virtual destructor
analyzer.cpp 33.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
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