../
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Actions
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53d01c
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14 years
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FrederikHeber |
Renamed dir Actions/CmdAction -> Actions/CommandAction, renamed class …
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Descriptors
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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Exceptions
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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Helpers
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bcf653
|
14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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LinearAlgebra
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e3e6e2
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14 years
|
FrederikHeber |
Added BoxVector class.
BoxVector is simply a Vector with a different …
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Parser
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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Patterns
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bcf653
|
14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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Shapes
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9c1c89
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14 years
|
FrederikHeber |
FIX: all ...:getHomogeneousPointsOnSurface() now have size_t instead …
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test
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57f243
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14 years
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FrederikHeber |
Created libMolecuilderLinearAlgebra.
- is shared.
- contains the …
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UIElements
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53d01c
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14 years
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FrederikHeber |
Renamed dir Actions/CmdAction -> Actions/CommandAction, renamed class …
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unittests
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9ee38b
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14 years
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FrederikHeber |
Extended macro framework.
Extensions:
- all central definitions …
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analysis_bonds.cpp
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11.8 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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analysis_bonds.hpp
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1.4 KB
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88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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analysis_correlation.cpp
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21.7 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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analysis_correlation.hpp
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5.3 KB
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146cff2
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14 years
|
FrederikHeber |
FIX: include <cmath> missing in some files.
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analyzer.cpp
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34.1 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom.cpp
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11.5 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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atom.hpp
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3.8 KB
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e41c48
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14 years
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FrederikHeber |
RemoveAction has Undo/Redo capability.
- FIX: atom::getMolecule() is …
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atom_atominfo.cpp
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3.7 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_atominfo.hpp
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2.7 KB
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57f243
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14 years
|
FrederikHeber |
Created libMolecuilderLinearAlgebra.
- is shared.
- contains the …
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atom_bondedparticle.cpp
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6.6 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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atom_bondedparticle.hpp
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1.4 KB
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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atom_bondedparticleinfo.cpp
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696 bytes
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_bondedparticleinfo.hpp
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1020 bytes
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d74077
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14 years
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FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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atom_graphnode.cpp
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1.4 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_graphnode.hpp
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846 bytes
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e138de
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15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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atom_graphnodeinfo.cpp
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753 bytes
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_graphnodeinfo.hpp
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1.4 KB
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d74077
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14 years
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FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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atom_particleinfo.cpp
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1.0 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_particleinfo.hpp
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1014 bytes
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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atom_trajectoryparticle.cpp
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10.7 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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atom_trajectoryparticle.hpp
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2.3 KB
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73c5ca
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14 years
|
FrederikHeber |
FIX: gsl/gsl_inline.h not needed in atom_trajectoryparticle.hpp.
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atom_trajectoryparticleinfo.cpp
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775 bytes
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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atom_trajectoryparticleinfo.hpp
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1009 bytes
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57f243
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14 years
|
FrederikHeber |
Created libMolecuilderLinearAlgebra.
- is shared.
- contains the …
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AtomicInfo.cpp
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1.6 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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AtomicInfo.hpp
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700 bytes
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e41c48
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14 years
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FrederikHeber |
RemoveAction has Undo/Redo capability.
- FIX: atom::getMolecule() is …
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AtomSet.hpp
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1.9 KB
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a33ea5
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14 years
|
Till Crueger |
Added a method to the AtomSetMixin that allows mapping arbitrary …
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bond.cpp
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4.1 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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bond.hpp
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2.0 KB
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b9947d
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15 years
|
FrederikHeber |
New function bond::GetDistance...()
- bond::GetDistance() and …
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bondgraph.cpp
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6.5 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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bondgraph.hpp
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1.4 KB
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88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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boundary.cpp
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51.2 KB
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83f176
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14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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boundary.hpp
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2.3 KB
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6b5657
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14 years
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FrederikHeber |
Decoupled typedef for some STL maps used in boundary.cpp from those …
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BoundaryLineSet.cpp
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10.6 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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BoundaryLineSet.hpp
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1.5 KB
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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BoundaryMaps.hpp
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3.1 KB
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6b5657
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14 years
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FrederikHeber |
Decoupled typedef for some STL maps used in boundary.cpp from those …
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BoundaryPointSet.cpp
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2.6 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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BoundaryPointSet.hpp
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646 bytes
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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BoundaryPolygonSet.cpp
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9.6 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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BoundaryPolygonSet.hpp
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1.7 KB
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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BoundaryTriangleSet.cpp
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17.3 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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BoundaryTriangleSet.hpp
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1.7 KB
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88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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Box.cpp
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6.4 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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Box.hpp
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2.5 KB
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57f243
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14 years
|
FrederikHeber |
Created libMolecuilderLinearAlgebra.
- is shared.
- contains the …
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builder.cpp
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7.8 KB
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490038
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14 years
|
FrederikHeber |
added --with-valgrind switch to configure script.
- if given, we use …
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CandidateForTesselation.cpp
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7.6 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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CandidateForTesselation.hpp
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1.2 KB
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88b400
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14 years
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FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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CommandLineParser.cpp
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3.4 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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CommandLineParser.hpp
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6.1 KB
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53d01c
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14 years
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FrederikHeber |
Renamed dir Actions/CmdAction -> Actions/CommandAction, renamed class …
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config.cpp
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100.0 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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config.hpp
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4.0 KB
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35b698
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15 years
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FrederikHeber |
BIG CHANGE: config::load and config::save in ParseCommandLineOptions() …
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ConfigFileBuffer.cpp
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5.7 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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ConfigFileBuffer.hpp
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1.1 KB
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986ed3
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14 years
|
Till Crueger |
COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
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datacreator.cpp
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36.2 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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datacreator.hpp
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5.0 KB
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986ed3
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14 years
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Till Crueger |
COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with forwards
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defs.cpp
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4.2 KB
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bcf653
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14 years
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FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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defs.hpp
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5.1 KB
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88b400
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14 years
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FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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element.cpp
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3.9 KB
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83f176
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14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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element.hpp
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2.5 KB
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83f176
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14 years
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FrederikHeber |
Made all member variables of class element private, added accessor …
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elements.db
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4.1 KB
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4eb4fe
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15 years
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FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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elements_db.cpp
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8.3 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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elements_db.hpp
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322 bytes
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4eb4fe
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15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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ellipsoid.cpp
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17.4 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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ellipsoid.hpp
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1.2 KB
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e138de
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15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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Formula.cpp
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14.7 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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Formula.hpp
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3.3 KB
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426f2a
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14 years
|
Till Crueger |
Added a method to enumerate formulas
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graph.cpp
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4.1 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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graph.hpp
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3.0 KB
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d4103c8
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14 years
|
Till Crueger |
Removed opening of namespace from molecule.hpp
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Hbondangle.db
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251 bytes
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274d45
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15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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Hbonddistance.db
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282 bytes
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274d45
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15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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joiner.cpp
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12.0 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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leastsquaremin.cpp
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1.0 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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leastsquaremin.hpp
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950 bytes
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ead4e6
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15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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linkedcell.cpp
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14.2 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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linkedcell.hpp
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2.4 KB
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57f243
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14 years
|
FrederikHeber |
Created libMolecuilderLinearAlgebra.
- is shared.
- contains the …
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lists.hpp
|
3.5 KB
|
d3347e
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15 years
|
Till Crueger |
FIX: repaired compiler problems for latest refactoring
|
Makefile.am
|
13.0 KB
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9ee38b
|
14 years
|
FrederikHeber |
Extended macro framework.
Extensions:
- all central definitions …
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molecule.cpp
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40.2 KB
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83f176
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14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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molecule.hpp
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20.4 KB
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9c7e0f
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14 years
|
FrederikHeber |
deleted function MoleculeListClass::flipChosen() and …
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molecule_dynamics.cpp
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34.9 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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molecule_fragmentation.cpp
|
79.6 KB
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83f176
|
14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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molecule_geometry.cpp
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14.7 KB
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83f176
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14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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molecule_graph.cpp
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66.3 KB
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83f176
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14 years
|
FrederikHeber |
Made all member variables of class element private, added accessor …
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molecule_pointcloud.cpp
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2.1 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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molecule_template.hpp
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14.0 KB
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d74077
|
14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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moleculelist.cpp
|
36.1 KB
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9c7e0f
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14 years
|
FrederikHeber |
deleted function MoleculeListClass::flipChosen() and …
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orbitals.db
|
474 bytes
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274d45
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15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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parser.cpp
|
46.6 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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parser.hpp
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4.8 KB
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f66195
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15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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periodentafel.cpp
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15.3 KB
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9f99b3
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14 years
|
FrederikHeber |
MEMFIX: periodentafel::LoadElementsDatabase() leaked memory.
- if …
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periodentafel.hpp
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2.1 KB
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e5c0a1
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14 years
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Till Crueger |
Made the periodentafel return only "const element *" instead of …
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PointCloud.cpp
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652 bytes
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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PointCloud.hpp
|
892 bytes
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d74077
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14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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ReMapDBondFileFromXYZ.py
|
5.9 KB
|
f683fe
|
16 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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stackclass.hpp
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8.1 KB
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952f38
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14 years
|
FrederikHeber |
created LibMolecuilderHelpers.
- is shared
- renamed log.[ch]pp -> …
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tesselation.cpp
|
189.0 KB
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bcf653
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14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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tesselation.hpp
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7.9 KB
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88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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tesselationhelpers.cpp
|
40.0 KB
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bcf653
|
14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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tesselationhelpers.hpp
|
3.7 KB
|
88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
|
TesselPoint.cpp
|
917 bytes
|
bcf653
|
14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
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TesselPoint.hpp
|
495 bytes
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d74077
|
14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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ThermoStatContainer.cpp
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1.7 KB
|
bcf653
|
14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
|
ThermoStatContainer.hpp
|
861 bytes
|
88b400
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14 years
|
FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
|
triangleintersectionlist.cpp
|
6.7 KB
|
bcf653
|
14 years
|
FrederikHeber |
Added copyright note to each .cpp file and an extensive one to builder.cpp.
|
triangleintersectionlist.hpp
|
1.6 KB
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d74077
|
14 years
|
FrederikHeber |
Member variable Vector and element of class atom are now private.
- …
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types.hpp
|
412 bytes
|
ead4e6
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15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
|
valence.db
|
1.6 KB
|
274d45
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15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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version.h
|
103 bytes
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5f8660a
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14 years
|
FrederikHeber |
Changed PACKAGENAME and version.
- rename ESPACKVersion in …
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World.cpp
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21.9 KB
|
654394
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14 years
|
FrederikHeber |
MEMFIX: World::numMoleculeDefragSkips and World::lastMoleculePoolSize …
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World.hpp
|
13.0 KB
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5f1d5b8
|
14 years
|
FrederikHeber |
BUGFIX: fixed undefined ref to …
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World_calculations.hpp
|
595 bytes
|
0e2a47
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15 years
|
Till Crueger |
Added overloaded methods for all methods in the world taking an …
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