../
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Actions
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0ea063
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10 years
|
FrederikHeber |
Extracted SavePotentialsAction.
- PotentialTrainer::StorePotentials …
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Analysis
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833b15
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10 years
|
FrederikHeber |
FIX: Changes to function signatures in molecule_geometry.
- no more …
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Atom
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8cc22f
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10 years
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FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
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Bond
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5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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Descriptors
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748fc7
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10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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documentation
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5524ae9
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10 years
|
FrederikHeber |
DOCU: Update on test policy with respect to now working valgrind tests.
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Dynamics
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7f833c
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10 years
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FrederikHeber |
Giving the maximum components over all force vectors in ForceAnnealing.
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Element
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748fc7
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10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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Filling
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df9f20
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10 years
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FrederikHeber |
Refactored FillSurfaceAction to also use FillerPreparators.
- added …
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Fragmentation
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8cc22f
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10 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
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FunctionApproximation
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748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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Graph
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42ffb5
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10 years
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FrederikHeber |
FIX: BondGraph::cleanAdjacencyList() killed bonds of time steps …
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Helpers
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adb51ab
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11 years
|
FrederikHeber |
FragmentationAction stores cycles to file and in …
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Jobs
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748fc7
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10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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LinkedCell
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8cc22f
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10 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
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Parameters
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f8bccc
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10 years
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FrederikHeber |
FIX: QtQueryList now works with pointers, FileQtQuery gives name of …
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Parser
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3d70e3
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10 years
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FrederikHeber |
MEMFIX: Mismatched delete in PdbParser::Save().
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Potentials
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0ea063
|
10 years
|
FrederikHeber |
Extracted SavePotentialsAction.
- PotentialTrainer::StorePotentials …
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Python
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74459a
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11 years
|
FrederikHeber |
Added --disable-action-thread to allow disabling of extra run thread.
…
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RandomNumbers
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748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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Shapes
|
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748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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Tesselation
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2b7375
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10 years
|
FrederikHeber |
Removed PrepareClustersInWater().
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Thermostats
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f73351
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11 years
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FrederikHeber |
FIX: Some Thermostats would cause NaN on zero temperature.
- …
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UIElements
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06b5df
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10 years
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FrederikHeber |
FIX: CommandLineParser causes idling thread when parsing goes wrong.
…
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unittests
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748fc7
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10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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AtomIdSet.cpp
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6.0 KB
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c1353f5
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11 years
|
FrederikHeber |
Added AtomIdSet cstor that converts from a KeySet.
- as this requires …
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AtomIdSet.hpp
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1.9 KB
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c1353f5
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11 years
|
FrederikHeber |
Added AtomIdSet cstor that converts from a KeySet.
- as this requires …
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Box.cpp
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12.1 KB
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25aa5a
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10 years
|
FrederikHeber |
FIX: Box::setM() did not use const ref as argument.
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Box.hpp
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4.6 KB
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25aa5a
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10 years
|
FrederikHeber |
FIX: Box::setM() did not use const ref as argument.
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Box_BoundaryConditions.cpp
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7.3 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Box_BoundaryConditions.hpp
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2.4 KB
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de2031
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13 years
|
FrederikHeber |
BoundaryConditionValidator implemented
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builder.cpp
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1.6 KB
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09f615
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10 years
|
FrederikHeber |
MEMFIX: World's homologies not deleted.
- main() now uses int status …
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builder_init.cpp
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4.8 KB
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748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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builder_init.hpp
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328 bytes
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415ddd
|
11 years
|
FrederikHeber |
ActionQueue now contains a run thread.
- otherwise the progress bar …
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cleanUp.cpp
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7.5 KB
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96c7d2
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10 years
|
FrederikHeber |
MEMFIX: PotentialRegistry's dstor forgot cleanup().
- also we purge …
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cleanUp.hpp
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402 bytes
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74459a
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11 years
|
FrederikHeber |
Added --disable-action-thread to allow disabling of extra run thread.
…
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config.cpp
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1.8 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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config.hpp
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483 bytes
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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controller.cpp
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1.2 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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controller_AddOn_MPQCCommandJob.cpp
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1.2 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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controller_MPQCCommandJob.cpp
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13.9 KB
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5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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controller_MPQCCommandJob.hpp
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1.1 KB
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856d05
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12 years
|
FrederikHeber |
MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.
- …
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ControllerOptions_MPQCCommandJob.cpp
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2.4 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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ControllerOptions_MPQCCommandJob.hpp
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910 bytes
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856d05
|
12 years
|
FrederikHeber |
MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.
- …
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Formula.cpp
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15.1 KB
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94d5ac6
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12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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Formula.hpp
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4.0 KB
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47ed3d
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13 years
|
FrederikHeber |
Removed some old output functions in element, Formula, and molecule.
…
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IdPool.hpp
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2.8 KB
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b97a60
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13 years
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FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
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IdPool_impl.hpp
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3.7 KB
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5a4cbc
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13 years
|
FrederikHeber |
VERBOSITY: Increased verbosity threshold of some outputs connected to …
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IdPool_policy.hpp
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1.0 KB
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b97a60
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13 years
|
FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
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Makefile.am
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15.6 KB
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748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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molecule.cpp
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38.2 KB
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833b15
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10 years
|
FrederikHeber |
FIX: Changes to function signatures in molecule_geometry.
- no more …
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molecule.hpp
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9.4 KB
|
833b15
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10 years
|
FrederikHeber |
FIX: Changes to function signatures in molecule_geometry.
- no more …
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molecule_geometry.cpp
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17.3 KB
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8cc22f
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10 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
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molecule_graph.cpp
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13.3 KB
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5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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MoleculeLeafClass.cpp
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3.8 KB
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339910
|
12 years
|
FrederikHeber |
Fragmentation now operates on a single molecule.
- FragmentMolecule() …
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MoleculeLeafClass.hpp
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1.1 KB
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339910
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12 years
|
FrederikHeber |
Fragmentation now operates on a single molecule.
- FragmentMolecule() …
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moleculelist.cpp
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21.9 KB
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833b15
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10 years
|
FrederikHeber |
FIX: Changes to function signatures in molecule_geometry.
- no more …
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MoleculeListClass.hpp
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1.4 KB
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dcbb5d
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12 years
|
FrederikHeber |
REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
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poolworker.cpp
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1.4 KB
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1b01e9
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12 years
|
FrederikHeber |
FIX: Server missed forced binding to MPQCJob.
- present was only to …
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Server.cpp
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1.4 KB
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1b01e9
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12 years
|
FrederikHeber |
FIX: Server missed forced binding to MPQCJob.
- present was only to …
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types.hpp
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482 bytes
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56f73b
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14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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version.h
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103 bytes
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5f8660a
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14 years
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FrederikHeber |
Changed PACKAGENAME and version.
- rename ESPACKVersion in …
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World.cpp
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25.9 KB
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46ce1c
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10 years
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FrederikHeber |
FIX: World::setTime() now first copies Bondgraph and then sets the …
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World.hpp
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16.6 KB
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2a8731
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11 years
|
FrederikHeber |
World now has channel TimeChanged.
- FIX: SetWorldTimeAction uses now …
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World_calculations.hpp
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743 bytes
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3139b2
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13 years
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FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
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WorldTime.cpp
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2.1 KB
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5aaa43
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12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
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WorldTime.hpp
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2.0 KB
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e3f9b8
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11 years
|
FrederikHeber |
FIX: WorldTime's dstor is now virtual.
|