source: src@ 8c54a3

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
../
analyzer.cpp 25.0 KB ​ 4777e9   16 years FrederikHeber Removed unneeded variables
atom.cpp 2.7 KB ​ 321a11   15 years Saskia Metzler output operator now takes const argument
bond.cpp 3.9 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
boundary.cpp 136.7 KB ​ 8c54a3   15 years Saskia Metzler Adding functions IsInnerAtom() and IsInnerPoint() which can check …
boundary.hpp 5.0 KB ​ 8c54a3   15 years Saskia Metzler Adding functions IsInnerAtom() and IsInnerPoint() which can check …
builder.cpp 73.3 KB ​ e72001   16 years FrederikHeber Memory leak fix: ParseCommandLineOptions() and main() free'd mol twice …
config.cpp 63.6 KB ​ 989bf6   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
datacreator.cpp 28.2 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
datacreator.hpp 4.3 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
defs.hpp 4.0 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
element.cpp 1.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
elements.db 4.4 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 15.6 KB ​ 70c333f   16 years FrederikHeber fixed compiler warning by changing int to size_t because C++ STL …
ellipsoid.hpp 972 bytes ​ 70c333f   16 years FrederikHeber fixed compiler warning by changing int to size_t because C++ STL …
graph.cpp 263 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbondangle.db 180 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 5.5 KB ​ 1907a7   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
helpers.hpp 8.1 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
joiner.cpp 7.9 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
linkedcell.cpp 4.9 KB ​ 0f4538   15 years Saskia Metzler new function LinkedCell::GetNeighbourBounds() - …
linkedcell.hpp 1001 bytes ​ 0f4538   15 years Saskia Metzler new function LinkedCell::GetNeighbourBounds() - …
Makefile.am 913 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 38.3 KB ​ 4777e9   16 years FrederikHeber Removed unneeded variables
molecules.cpp 192.4 KB ​ 1907a7   16 years FrederikHeber Basic implementation of Multiple molecules. builder.cpp: - …
molecules.hpp 17.9 KB ​ ee1b16   15 years Saskia Metzler Compare and output operator for atom takes const argumen
orbitals.db 442 bytes ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 31.1 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
parser.hpp 3.5 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
periodentafel.cpp 9.0 KB ​ 989bf6   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
periodentafel.hpp 2.4 KB ​ 989bf6   16 years FrederikHeber Changed the unsatisfactory PathToDatabases construct, removing warning …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 8.7 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
TAGS 13.1 KB ​ 69eb71   16 years neuen Multiple changes to boundary, currently not fully operational. …
valence.db 1.5 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 25.5 KB ​ 9c20aa   15 years Saskia Metzler new function isNull(), output operator takes const argument
vector.hpp 2.1 KB ​ 9c20aa   15 years Saskia Metzler new function isNull(), output operator takes const argument
verbose.cpp 1.7 KB ​ 6ac7ee   16 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
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