source: src@ f683fe

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.cpp 1.7 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
vector.hpp 2.0 KB ​ 03648b   17 years neuen In vector a function for calculation of the vector-(cross-)product has …
vector.cpp 24.9 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
valence.db 1.5 KB ​ 9fc556   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
TAGS 13.1 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
stackclass.hpp 9.0 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
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 2.5 KB ​ 82cd9f   17 years FrederikHeber BUGFIX: elements.db is now using path instead of file elements …
periodentafel.cpp 9.7 KB ​ 52f5d5   17 years FrederikHeber periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
parser.hpp 3.5 KB ​ 8f019c   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
parser.cpp 32.2 KB ​ 8f019c   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
orbitals.db 442 bytes ​ 9fc556   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
molecules.hpp 17.6 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
molecules.cpp 211.8 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
moleculelist.cpp 31.9 KB ​ 9a5bcd   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
Makefile.am 855 bytes ​ 362b0e   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
joiner.cpp 8.1 KB ​ 8f019c   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
helpers.hpp 8.3 KB ​ e198c7   17 years FrederikHeber New function IsValidNumber(): checks whether a command line argument …
helpers.cpp 5.7 KB ​ e198c7   17 years FrederikHeber New function IsValidNumber(): checks whether a command line argument …
Hbonddistance.db 204 bytes ​ 9fc556   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
Hbondangle.db 180 bytes ​ 9fc556   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
graph.cpp 266 bytes ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
element.cpp 1.4 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
defs.hpp 4.1 KB ​ 698b04   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
datacreator.hpp 4.1 KB ​ 19f3d6   17 years FrederikHeber new function AppendOutputFile() for appending to output files whereas …
datacreator.cpp 28.9 KB ​ 4ee3df   17 years FrederikHeber Analyzer now writes usable plot and data files for shielding …
config.cpp 67.2 KB ​ 9a5bcd   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
builder.cpp 65.8 KB ​ 450d63   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
boundary.hpp 2.9 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
boundary.cpp 60.1 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
border.cpp 9.2 KB ​ 1ffa21   17 years neuen The border.cpp contains the same functions as the changes in boundary, …
bond.cpp 3.9 KB ​ fa40b5   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
atom.cpp 2.7 KB ​ 362b0e   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
analyzer.cpp 25.5 KB ​ 4ee3df   17 years FrederikHeber Analyzer now writes usable plot and data files for shielding …
.#molecules.hpp 44 bytes ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
.#border.cpp 44 bytes ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
#molecules.hpp# 17.6 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
#makefile# 113 bytes ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
#border.cpp# 9.2 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
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