../
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Actions
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896f4a
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13 years
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FrederikHeber |
FillRegularGridAction now uses RandomInserter to fill in the clusters. …
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Analysis
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c1a9d6
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13 years
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FrederikHeber |
Rewrote PairCorrelation() to make use of new LinkedCell construct.
- …
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Atom
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9e1d01
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13 years
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FrederikHeber |
Added CopyAtoms structure.
- this creates a copy of a vector of atoms …
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Bond
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3f7587
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13 years
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FrederikHeber |
Made bond also an Observable.
- for the moment this is not used.
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Descriptors
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d927ab
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13 years
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FrederikHeber |
Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
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documentation
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dba7b0
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13 years
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FrederikHeber |
Extended filling documentation for Inserter.
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Dynamics
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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Element
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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Filling
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7256a2
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13 years
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FrederikHeber |
DISTFIX: Forgot to include various header files in Makefile.am's.
- …
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Fragmentation
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8e1f901
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13 years
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FrederikHeber |
molecule uses AtomIdSet now, rename getAtoms -> getAtomIds().
- …
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Graph
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8e1f901
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13 years
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FrederikHeber |
molecule uses AtomIdSet now, rename getAtoms -> getAtomIds().
- …
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Helpers
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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LinkedCell
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7256a2
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13 years
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FrederikHeber |
DISTFIX: Forgot to include various header files in Makefile.am's.
- …
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Parser
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955b91
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13 years
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FrederikHeber |
FIX: Removed using namespace std in Vector.hpp.
- this caused some …
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RandomNumbers
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7d46e3
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13 years
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FrederikHeber |
MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
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Shapes
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7256a2
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13 years
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FrederikHeber |
DISTFIX: Forgot to include various header files in Makefile.am's.
- …
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Tesselation
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22425a
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13 years
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FrederikHeber |
DISTFIX: Tesselation_InsideOutsideUnitTest still wrote temporary file.
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Thermostats
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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UIElements
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8de597
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13 years
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FrederikHeber |
FIX: FileQtQueryPipe demanded QFileDialog::ExistingFile.
- for …
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unittests
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da1e92
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13 years
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FrederikHeber |
Shape::getVolume() and ::getSurfaceArea() use Approximators if …
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AtomIdSet.cpp
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4.8 KB
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5e6534
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13 years
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FrederikHeber |
Refactored transform_iterator out of class molecule as AtomIdSet.
- …
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AtomIdSet.hpp
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1.7 KB
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5e6534
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13 years
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FrederikHeber |
Refactored transform_iterator out of class molecule as AtomIdSet.
- …
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Box.cpp
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11.2 KB
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2a0271
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13 years
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FrederikHeber |
New function Box::isValid() to be discerned from ::isInside().
- …
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Box.hpp
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4.5 KB
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2a0271
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13 years
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FrederikHeber |
New function Box::isValid() to be discerned from ::isInside().
- …
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Box_BoundaryConditions.cpp
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6.2 KB
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c52e08
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13 years
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FrederikHeber |
Added new action SetBoundaryConditionsAction.
- Added new …
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Box_BoundaryConditions.hpp
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2.2 KB
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c52e08
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13 years
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FrederikHeber |
Added new action SetBoundaryConditionsAction.
- Added new …
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builder.cpp
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747 bytes
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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builder_init.cpp
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3.9 KB
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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builder_init.hpp
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329 bytes
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b5d38d
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13 years
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FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
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cleanUp.cpp
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4.5 KB
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c9c3c9
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13 years
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FrederikHeber |
MEMFIX: Forgot to purge AtomObserver instance.
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cleanUp.hpp
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354 bytes
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567357
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13 years
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FrederikHeber |
FIX: cleanUp() replaced by module_reinit() and .._exit() in …
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config.cpp
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1.1 KB
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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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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Formula.cpp
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15.0 KB
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955b91
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13 years
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FrederikHeber |
FIX: Removed using namespace std in Vector.hpp.
- this caused some …
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Formula.hpp
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4.1 KB
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e5c233
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13 years
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FrederikHeber |
FIX: replaced boost/exception.hpp by boost/exception/all.hpp.
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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
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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
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FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
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Makefile.am
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12.9 KB
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4c6e70
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13 years
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FrederikHeber |
Added functors for calculating surface area and volume of a Shape.
- …
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molecule.cpp
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38.9 KB
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c67ff9
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13 years
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FrederikHeber |
Added molecule::getBoundingShape() and unit test MoleculeUnitTest on …
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molecule.hpp
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8.4 KB
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c67ff9
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13 years
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FrederikHeber |
Added molecule::getBoundingShape() and unit test MoleculeUnitTest on …
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molecule_geometry.cpp
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17.5 KB
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712886
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13 years
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FrederikHeber |
Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.
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molecule_graph.cpp
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13.3 KB
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52ed5b
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13 years
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FrederikHeber |
Ids handed out by molecule now start with 1.
- this required some …
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MoleculeLeafClass.cpp
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9.3 KB
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0aa122
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13 years
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FrederikHeber |
Updated all source files's copyright note to current year 2012.
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MoleculeLeafClass.hpp
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1.4 KB
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07a47e
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13 years
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FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
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moleculelist.cpp
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21.1 KB
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4d2b33
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13 years
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FrederikHeber |
FIX: molecule does not need a periodentafel.
- removed periodentafel …
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MoleculeListClass.hpp
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1.4 KB
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4d2b33
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13 years
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FrederikHeber |
FIX: molecule does not need a periodentafel.
- removed periodentafel …
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ReMapDBondFileFromXYZ.py
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5.9 KB
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f683fe
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16 years
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neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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types.hpp
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482 bytes
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56f73b
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14 years
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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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19.8 KB
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040a5c
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13 years
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FrederikHeber |
WorldTime is now Observable.
- this is required for the …
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World.hpp
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15.5 KB
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ea7a50
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13 years
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FrederikHeber |
Rewrote some of the descriptors such that they access World's AtomSet …
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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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1.5 KB
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040a5c
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13 years
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FrederikHeber |
WorldTime is now Observable.
- this is required for the …
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WorldTime.hpp
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2.0 KB
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040a5c
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13 years
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FrederikHeber |
WorldTime is now Observable.
- this is required for the …
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