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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../
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CopyAtoms
|
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88c8ec
|
12 years
|
FrederikHeber |
REFACTOR: Replaced all "bond *" appearances by bond::ptr.
- this is …
|
|
unittests
|
|
88c8ec
|
12 years
|
FrederikHeber |
REFACTOR: Replaced all "bond *" appearances by bond::ptr.
- this is …
|
|
atom.cpp
|
7.4 KB
|
4e904b
|
12 years
|
FrederikHeber |
Removed atom::IsInShape().
- this makes libMolecuilderAtom not depend …
|
|
atom.hpp
|
7.1 KB
|
4e904b
|
12 years
|
FrederikHeber |
Removed atom::IsInShape().
- this makes libMolecuilderAtom not depend …
|
|
atom_atominfo.cpp
|
20.2 KB
|
4882d5
|
12 years
|
FrederikHeber |
Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
|
|
atom_atominfo.hpp
|
8.8 KB
|
4882d5
|
12 years
|
FrederikHeber |
Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
|
|
atom_bondedparticle.cpp
|
13.4 KB
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|
|
atom_bondedparticle.hpp
|
2.1 KB
|
7d82a5
|
12 years
|
FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
|
|
atom_bondedparticleinfo.cpp
|
2.9 KB
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|
|
atom_bondedparticleinfo.hpp
|
2.7 KB
|
d760bb
|
12 years
|
FrederikHeber |
REFACTOR: PowerSetGenerator now creates all orders in one go, not …
|
|
atom_graphnode.cpp
|
2.1 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_graphnode.hpp
|
913 bytes
|
6f0841
|
13 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
atom_graphnodeinfo.cpp
|
1.4 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_graphnodeinfo.hpp
|
1.4 KB
|
6f0841
|
13 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
atom_observable.cpp
|
1.8 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_observable.hpp
|
1.2 KB
|
760c4c
|
13 years
|
FrederikHeber |
Cleaned observer structure in atom.
- Added new channel BondsRemoved …
|
|
atom_particleinfo.cpp
|
1.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_particleinfo.hpp
|
1.4 KB
|
ea0c8b
|
13 years
|
FrederikHeber |
FIX: ParticleInfo did use ptr instead of const ref in copy cstor.
- …
|
|
AtomicInfo.cpp
|
3.0 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
AtomicInfo.hpp
|
836 bytes
|
5cdd83
|
13 years
|
FrederikHeber |
FIX: AtomicInfo.hpp lacked some inclusions, had only forward declarations.
|
|
AtomObserver.cpp
|
1.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
AtomObserver.hpp
|
1.0 KB
|
97c2550
|
13 years
|
FrederikHeber |
Added unit test for AtomObserver.
- added position and element …
|
|
AtomSet.hpp
|
5.4 KB
|
6f0841
|
13 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
Makefile.am
|
3.4 KB
|
9e1d01
|
13 years
|
FrederikHeber |
Added CopyAtoms structure.
- this creates a copy of a vector of atoms …
|
|
TesselPoint.cpp
|
1.8 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
TesselPoint.hpp
|
1.3 KB
|
b1c5ddb
|
13 years
|
FrederikHeber |
FIX: Made TesselPoint's dstor virtual.
- this caused undefined …
|
-
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