source: src@ ba1823

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 fa9d1d   13 years FrederikHeber FIX: CreateAdjacencyAction now uses BondGraph::CreateAdjacency.
Analysis 9317be   13 years FrederikHeber Replaced molecule::atomVector by World::AtomComposite everywhere.
Bond 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Descriptors 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Dynamics a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
Element 3613a2   13 years FrederikHeber FIX: periodentafel::LoadPeriodentafel() did not load color db from path.
Fragmentation ba1823   13 years FrederikHeber Moved all helpers fragmentation functions into folder src/Fragmentation.
Graph 708798   13 years FrederikHeber FIX: removed -version-info from libMolecuilderGraph. - it's just a …
Helpers 2fadb6f   13 years FrederikHeber Helpers now reside in own convenience library. - this allows for …
Parser 752bb4   13 years FrederikHeber Added regression test Parser/Psi3. - this is heavily inspired from …
RandomNumbers 9d4ff35   13 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
Shapes f6ba43   13 years FrederikHeber Many smaller changes to CreateMicelleAction to get it fully working …
Tesselation 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Thermostats 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
UIElements a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
unittests 9d4ff35   13 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
atom.cpp 9.0 KB ​ 9011c1   13 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom.hpp 8.4 KB ​ 9011c1   13 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom_atominfo.cpp 20.0 KB ​ a9b86d   13 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
atom_atominfo.hpp 7.9 KB ​ 35a25a   13 years FrederikHeber AtomInfo does not store ref to element anymore but only atomic number. …
atom_bondedparticle.cpp 10.6 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
atom_bondedparticle.hpp 1.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.cpp 2.3 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.hpp 2.7 KB ​ 5e2f80   13 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_graphnode.cpp 1.5 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnode.hpp 913 bytes ​ f9183b   14 years FrederikHeber BUGFIX: graph info per bond is now output nicely. - added operator<< …
atom_graphnodeinfo.cpp 758 bytes ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnodeinfo.hpp 1.4 KB ​ d74077   14 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_observable.cpp 863 bytes ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.hpp 1.0 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.cpp 1.3 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.hpp 1.4 KB ​ 7188b1   13 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
AtomicInfo.cpp 1.7 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
AtomicInfo.hpp 770 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSet.hpp 5.4 KB ​ 8009ce   14 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
Box.cpp 8.1 KB ​ 025048   13 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
Box.hpp 3.4 KB ​ 025048   13 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
builder.cpp 3.4 KB ​ f4d063   14 years FrederikHeber MEMFIX: MemDebug ignores all unknown sources. Removed all dependencies …
builder_init.cpp 7.0 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
builder_init.hpp 418 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
config.cpp 72.9 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
config.hpp 3.6 KB ​ f71baf   14 years FrederikHeber Made BondGraph an instance of World, removed from config. - BondGraph …
ConfigFileBuffer.cpp 7.1 KB ​ 4fdc65   14 years FrederikHeber FIX: XyzParser and PcpParser fail on empty but present config files. …
ConfigFileBuffer.hpp 1.1 KB ​ 986ed3   14 years Till Crueger COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
Formula.cpp 14.9 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Formula.hpp 4.1 KB ​ e5c233   13 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
graph.cpp 4.2 KB ​ 129204   14 years FrederikHeber Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
graph.hpp 3.1 KB ​ 03c77c   14 years FrederikHeber bonds::previous and ::next removed, lists.hpp deleted. - the last of …
IPointCloud.hpp 670 bytes ​ caa06ef   14 years FrederikHeber Added name to PointCloudAdaptor, set by constructor. - name is used …
linkedcell.cpp 11.9 KB ​ d127c8   13 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
linkedcell.hpp 2.7 KB ​ 3738f0   14 years FrederikHeber Moved molecule::CreateAdjacencyList over to class BondGraph. to make …
Makefile.am 11.7 KB ​ ba1823   13 years FrederikHeber Moved all helpers fragmentation functions into folder src/Fragmentation.
molecule.cpp 40.0 KB ​ 9317be   13 years FrederikHeber Replaced molecule::atomVector by World::AtomComposite everywhere.
molecule.hpp 10.5 KB ​ 9317be   13 years FrederikHeber Replaced molecule::atomVector by World::AtomComposite everywhere.
molecule_fragmentation.cpp 47.5 KB ​ ba1823   13 years FrederikHeber Moved all helpers fragmentation functions into folder src/Fragmentation.
molecule_geometry.cpp 18.0 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
molecule_graph.cpp 7.7 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
moleculelist.cpp 34.7 KB ​ 3bdb6d   13 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
PointCloudAdaptor.hpp 2.0 KB ​ d127c8   13 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   16 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
ThermoStatContainer.cpp 3.4 KB ​ ad011c   14 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
ThermoStatContainer.hpp 828 bytes ​ 14c57a   14 years Till Crueger Made all parts of the programm use the new thermostat structure
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 24.3 KB ​ 4ae823   13 years FrederikHeber periodentafel may or may not Load internal databases in its cstor. - …
World.hpp 15.5 KB ​ ce7fdc   13 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
World_calculations.hpp 745 bytes ​ ce7fdc   13 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 772 bytes ​ 6bb605   14 years FrederikHeber Worldtime now has static CurrentTime and static (inline) …
WorldTime.hpp 1.9 KB ​ ce7fdc   13 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
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