source: src@ 844b2e

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 23d7ff   15 years FrederikHeber Added default rotation angles to (Not)AllAtomsInsideCuboidAction. - …
Descriptors 266875   15 years FrederikHeber FIX: ParserError did not adhere to naming convention. - excepetions …
Exceptions 266875   15 years FrederikHeber FIX: ParserError did not adhere to naming convention. - excepetions …
Helpers 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
LinearAlgebra a5028f   15 years FrederikHeber RandomNumberGeneratorFactory is now used instead of rand() throughout …
Parser 311da7b   15 years FrederikHeber FIX: Changed MpqcParser. - some ASSERTs were missing and showed up …
RandomNumbers c14c78   15 years FrederikHeber Some bugfixes for RandomNumber... stuff. - BUGFIX: Asserts contained …
Shapes e5bf2b   15 years FrederikHeber removed CPPUNIT_LIBS/FLAGS from most Makefile.am and LIBS/libs -> …
Thermostats a5028f   15 years FrederikHeber RandomNumberGeneratorFactory is now used instead of rand() throughout …
UIElements 528b3e   15 years FrederikHeber Added conversion functions to VectorValue and BoxValue and changed …
unittests 9e4fd1   15 years FrederikHeber Split up ParserCommonUnitTest into a UnitTest for each Parser.
analysis_bonds.cpp 11.8 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
analysis_bonds.hpp 1.4 KB ​ 88b400   15 years FrederikHeber converted #define's to enums, consts and typedefs [Meyers, "Effective …
analysis_correlation.cpp 25.9 KB ​ 92e5cb   15 years FrederikHeber Refactored Output..Correlation...() code into a single templated one. …
analysis_correlation.hpp 7.2 KB ​ 92e5cb   15 years FrederikHeber Refactored Output..Correlation...() code into a single templated one. …
analyzer.cpp 34.1 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom.cpp 11.7 KB ​ 9df680   15 years FrederikHeber FIX: FillVoidWithMolecule() now centers filler molecule at its center …
atom.hpp 4.1 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_atominfo.cpp 3.7 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_atominfo.hpp 2.7 KB ​ cca9ef   15 years FrederikHeber Renamed Matrix to RealSpaceMatrix. - class Matrix only represents 3x3 …
atom_bondedparticle.cpp 6.6 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_bondedparticle.hpp 1.4 KB ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_bondedparticleinfo.cpp 701 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_bondedparticleinfo.hpp 1020 bytes ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
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_particleinfo.cpp 1.1 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_particleinfo.hpp 1014 bytes ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
atom_trajectoryparticle.cpp 5.0 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_trajectoryparticle.hpp 1.6 KB ​ a3948b   15 years Till Crueger Removed unused TrajectoryParticle::CorrectVelocity() method
atom_trajectoryparticleinfo.cpp 780 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
atom_trajectoryparticleinfo.hpp 1009 bytes ​ 57f243   15 years FrederikHeber Created libMolecuilderLinearAlgebra. - is shared. - contains the …
AtomicInfo.cpp 1.7 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
AtomicInfo.hpp 770 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSet.hpp 3.7 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
bond.cpp 4.1 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
bond.hpp 2.0 KB ​ b9947d   16 years FrederikHeber New function bond::GetDistance...() - bond::GetDistance() and …
bondgraph.cpp 6.9 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
bondgraph.hpp 1.5 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
boundary.cpp 61.9 KB ​ a5028f   15 years FrederikHeber RandomNumberGeneratorFactory is now used instead of rand() throughout …
boundary.hpp 2.6 KB ​ 66fd49   15 years FrederikHeber Rewrite of FillVoidWithMoleculeAction. FillVoidWithMoleculeAction: - …
BoundaryLineSet.cpp 10.6 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
BoundaryLineSet.hpp 1.5 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
BoundaryMaps.hpp 3.2 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
BoundaryPointSet.cpp 2.6 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
BoundaryPointSet.hpp 716 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
BoundaryPolygonSet.cpp 9.6 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
BoundaryPolygonSet.hpp 1.8 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
BoundaryTriangleSet.cpp 17.3 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
BoundaryTriangleSet.hpp 1.7 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
Box.cpp 7.8 KB ​ 528b3e   15 years FrederikHeber Added conversion functions to VectorValue and BoxValue and changed …
Box.hpp 2.9 KB ​ 528b3e   15 years FrederikHeber Added conversion functions to VectorValue and BoxValue and changed …
builder.cpp 3.4 KB ​ f4d063   15 years FrederikHeber MEMFIX: MemDebug ignores all unknown sources. Removed all dependencies …
builder_init.cpp 6.9 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
builder_init.hpp 418 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
CandidateForTesselation.cpp 7.7 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
CandidateForTesselation.hpp 1.3 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
config.cpp 74.6 KB ​ 1a6bda   15 years FrederikHeber Removed basis from config, which now resides in MpqcParser_Parameters.
config.hpp 3.7 KB ​ 1a6bda   15 years FrederikHeber Removed basis from config, which now resides in MpqcParser_Parameters.
ConfigFileBuffer.cpp 5.7 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
ConfigFileBuffer.hpp 1.1 KB ​ 986ed3   15 years Till Crueger COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
datacreator.cpp 36.2 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
datacreator.hpp 5.1 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
element.cpp 4.0 KB ​ 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
element.hpp 2.6 KB ​ 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
elements.db 4.1 KB ​ 4eb4fe   15 years FrederikHeber "-e <db path>" not necessary anymore. Removed necessity of specifying …
elements_db.cpp 9.6 KB ​ 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
elements_db.hpp 434 bytes ​ 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
ellipsoid.cpp 18.7 KB ​ a5028f   15 years FrederikHeber RandomNumberGeneratorFactory is now used instead of rand() throughout …
ellipsoid.hpp 1.2 KB ​ e138de   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
Formula.cpp 14.9 KB ​ 266875   15 years FrederikHeber FIX: ParserError did not adhere to naming convention. - excepetions …
Formula.hpp 3.5 KB ​ 266875   15 years FrederikHeber FIX: ParserError did not adhere to naming convention. - excepetions …
graph.cpp 4.1 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
graph.hpp 3.0 KB ​ d4103c8   15 years Till Crueger Removed opening of namespace from molecule.hpp
Hbondangle.db 251 bytes ​ 274d45   15 years FrederikHeber FIX: Atoms were stored not in the sequence they were loaded. 1. The …
Hbonddistance.db 282 bytes ​ 274d45   15 years FrederikHeber FIX: Atoms were stored not in the sequence they were loaded. 1. The …
joiner.cpp 12.0 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
linkedcell.cpp 12.2 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
linkedcell.hpp 5.6 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
lists.hpp 3.6 KB ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
Makefile.am 12.4 KB ​ 1ee3b8d   15 years FrederikHeber Made RandomNumbers sources into its own library …
molecule.cpp 39.9 KB ​ 9df680   15 years FrederikHeber FIX: FillVoidWithMolecule() now centers filler molecule at its center …
molecule.hpp 13.4 KB ​ 3c58f8   15 years FrederikHeber Changed molecule::ScanForPeriodicCorrection(). - it still used …
molecule_dynamics.cpp 31.4 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
molecule_fragmentation.cpp 82.3 KB ​ 48d43f   15 years FrederikHeber molecule::FragmentMolecule() - Bond degree is now re-calculated by …
molecule_geometry.cpp 17.3 KB ​ 1f91f4   15 years FrederikHeber factored functionality in PrincipalAxisSystemAction() and …
molecule_graph.cpp 68.2 KB ​ 1d5afa5   15 years FrederikHeber BUGFIX: CheckAdjacencyFileAgainstMolecule() hiccup'ed on parsed files. …
molecule_pointcloud.cpp 2.3 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
moleculelist.cpp 36.8 KB ​ 4c2643   15 years FrederikHeber Fix: MoleculeListClass::OutputConfigForListOfFragments with zero edge …
orbitals.db 474 bytes ​ 274d45   15 years FrederikHeber FIX: Atoms were stored not in the sequence they were loaded. 1. The …
parser.cpp 46.7 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
parser.hpp 4.8 KB ​ 4e855e   15 years FrederikHeber BondGraph::LoadBondLengthTable() now accepts istream instead of const …
periodentafel.cpp 16.8 KB ​ febef3   15 years FrederikHeber Removed verbosity of LoadElectronegativityDb.
periodentafel.hpp 2.1 KB ​ 67c92b   15 years FrederikHeber Added Electronegativity database and member value to class element. - …
PointCloud.cpp 657 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
PointCloud.hpp 962 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
SubspaceFactorizer.cpp 16.1 KB ​ a5028f   15 years FrederikHeber RandomNumberGeneratorFactory is now used instead of rand() throughout …
tesselation.cpp 189.3 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
tesselation.hpp 8.3 KB ​ af2c424   15 years FrederikHeber LinkedCell constructor rewritten. - had to introduce …
tesselationhelpers.cpp 40.0 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
tesselationhelpers.hpp 3.7 KB ​ e4fe8d   15 years FrederikHeber Moved defs.?pp to subdir (and library) Helpers. - hence, include had …
TesselPoint.cpp 922 bytes ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
TesselPoint.hpp 565 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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
triangleintersectionlist.cpp 6.7 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
triangleintersectionlist.hpp 1.6 KB ​ d74077   15 years FrederikHeber Member variable Vector and element of class atom are now private. - …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
valence.db 1.6 KB ​ 274d45   15 years FrederikHeber FIX: Atoms were stored not in the sequence they were loaded. 1. The …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 22.4 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
World.hpp 13.2 KB ​ ad011c   15 years FrederikHeber CodePatterns places all includes now in subfolder CodePatterns/. - …
World_calculations.hpp 689 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
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