source: src@ 3a9091

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
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Actions 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
Analysis 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
Bond 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Descriptors 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Dynamics a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
Element 3613a2   14 years FrederikHeber FIX: periodentafel::LoadPeriodentafel() did not load color db from path.
Fragmentation 851be8   14 years FrederikHeber Moved functions that deal with adaptivity from fragmentation_helpers …
Graph 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
Helpers 2fadb6f   14 years FrederikHeber Helpers now reside in own convenience library. - this allows for …
Parser 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
RandomNumbers 9d4ff35   14 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
Shapes f6ba43   14 years FrederikHeber Many smaller changes to CreateMicelleAction to get it fully working …
Tesselation 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
Thermostats 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
UIElements 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
unittests 9d4ff35   14 years FrederikHeber Reduced library dependencies of RandomNumbers and BoxUnitTest.
atom.cpp 9.0 KB ​ 9011c1   14 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom.hpp 8.4 KB ​ 9011c1   14 years FrederikHeber Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
atom_atominfo.cpp 20.0 KB ​ a9b86d   14 years FrederikHeber Split up modules parser.[ch]pp into one module per class. - fixed …
atom_atominfo.hpp 7.9 KB ​ 35a25a   14 years FrederikHeber AtomInfo does not store ref to element anymore but only atomic number. …
atom_bondedparticle.cpp 10.6 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
atom_bondedparticle.hpp 1.7 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.cpp 2.3 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_bondedparticleinfo.hpp 2.7 KB ​ 5e2f80   14 years FrederikHeber BondedParticle no more hands out non-const ListOfBonds. - the few …
atom_graphnode.cpp 1.5 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnode.hpp 913 bytes ​ f9183b   15 years FrederikHeber BUGFIX: graph info per bond is now output nicely. - added operator<< …
atom_graphnodeinfo.cpp 758 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_graphnodeinfo.hpp 1.4 KB ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_observable.cpp 863 bytes ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_observable.hpp 1.0 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.cpp 1.3 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
atom_particleinfo.hpp 1.4 KB ​ 7188b1   14 years FrederikHeber Introduced atom_observables and GLWorldView observes World, …
AtomicInfo.cpp 1.7 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
AtomicInfo.hpp 770 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSet.hpp 5.4 KB ​ 8009ce   15 years FrederikHeber Rewrote OutputTemperature into a functor in Dynamics/ - formerly …
Box.cpp 8.1 KB ​ 025048   14 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
Box.hpp 3.4 KB ​ 025048   14 years FrederikHeber Enhanced Box::periodicDistanceSquared() by an internal_explode(). - …
builder.cpp 3.4 KB ​ f4d063   15 years FrederikHeber MEMFIX: MemDebug ignores all unknown sources. Removed all dependencies …
builder_init.cpp 7.0 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
builder_init.hpp 418 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
config.cpp 72.9 KB ​ 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
config.hpp 3.6 KB ​ f71baf   15 years FrederikHeber Made BondGraph an instance of World, removed from config. - BondGraph …
ConfigFileBuffer.cpp 7.1 KB ​ 4fdc65   15 years FrederikHeber FIX: XyzParser and PcpParser fail on empty but present config files. …
ConfigFileBuffer.hpp 1.1 KB ​ 986ed3   15 years Till Crueger COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
Formula.cpp 14.9 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
Formula.hpp 4.1 KB ​ e5c233   14 years FrederikHeber FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
IPointCloud.hpp 670 bytes ​ caa06ef   15 years FrederikHeber Added name to PointCloudAdaptor, set by constructor. - name is used …
linkedcell.cpp 11.9 KB ​ d127c8   14 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
linkedcell.hpp 2.7 KB ​ 3738f0   15 years FrederikHeber Moved molecule::CreateAdjacencyList over to class BondGraph. to make …
Makefile.am 11.6 KB ​ d3abb1   14 years FrederikHeber Extracted MoleculeLeafClass into own module. - removed some …
molecule.cpp 40.0 KB ​ ba94c5   14 years FrederikHeber Removed modules graph.[ch]pp. - typedef of KeyStack is placed in …
molecule.hpp 7.5 KB ​ 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
molecule_geometry.cpp 18.0 KB ​ 3bdb6d   14 years FrederikHeber Moved all stuff related to elements into own subfolder and has its own …
molecule_graph.cpp 14.1 KB ​ 246e13   14 years FrederikHeber Placed FragmentMolecule, FragmentBOSSANOVA and subfunctions into own …
MoleculeLeafClass.cpp 9.6 KB ​ d3abb1   14 years FrederikHeber Extracted MoleculeLeafClass into own module. - removed some …
MoleculeLeafClass.hpp 1.3 KB ​ d3abb1   14 years FrederikHeber Extracted MoleculeLeafClass into own module. - removed some …
moleculelist.cpp 25.4 KB ​ 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
MoleculeListClass.hpp 1.6 KB ​ 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
PointCloudAdaptor.hpp 2.0 KB ​ d127c8   14 years FrederikHeber Moved modules related to Tesselation into own source subfolder. - …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
ThermoStatContainer.cpp 3.4 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
ThermoStatContainer.hpp 828 bytes ​ 14c57a   15 years Till Crueger Made all parts of the programm use the new thermostat structure
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 24.3 KB ​ 42127c   14 years FrederikHeber Extracted definition of MoleculeListClass and put into own header module.
World.hpp 15.5 KB ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
World_calculations.hpp 745 bytes ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
WorldTime.cpp 772 bytes ​ 6bb605   15 years FrederikHeber Worldtime now has static CurrentTime and static (inline) …
WorldTime.hpp 1.9 KB ​ ce7fdc   14 years FrederikHeber HUGE: All Action-related codes resides now in namespace MoleCuilder. …
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