../
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Actions
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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Bond
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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Descriptors
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170ba6
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14 years
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FrederikHeber |
BUGFIX: MoleculeOrderDescription was not working in reverse because of …
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Dynamics
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435065
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14 years
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FrederikHeber |
Rewrote VerletForceIntegration into a functor in Dynamics/.
- we now …
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Exceptions
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266875
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14 years
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FrederikHeber |
FIX: ParserError did not adhere to naming convention.
- excepetions …
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Graph
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111387
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14 years
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FrederikHeber |
FIX: BreadthFirstSearchAdd header only includes GraphEdge, not bond …
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Helpers
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ce5f05
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14 years
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FrederikHeber |
Moved Shading and EdgeType from defs.hpp to bond.hpp, getColor from …
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LinearAlgebra
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a5028f
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14 years
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FrederikHeber |
RandomNumberGeneratorFactory is now used instead of rand() throughout …
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Parser
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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RandomNumbers
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c14c78
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14 years
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FrederikHeber |
Some bugfixes for RandomNumber... stuff.
- BUGFIX: Asserts contained …
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Shapes
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e5bf2b
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14 years
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FrederikHeber |
removed CPPUNIT_LIBS/FLAGS from most Makefile.am and LIBS/libs -> …
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Thermostats
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056e70
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14 years
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FrederikHeber |
Suffixed getters and setters for AtomInfo trajecories with AtStep.
- …
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UIElements
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fa60dd
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14 years
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FrederikHeber |
Removed molecule::GetName() usage in QtMoleculeView.
- in …
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unittests
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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analysis_bonds.cpp
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12.3 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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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
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FrederikHeber |
converted #define's to enums, consts and typedefs [Meyers, "Effective …
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analysis_correlation.cpp
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26.0 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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analysis_correlation.hpp
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7.2 KB
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92e5cb
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14 years
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FrederikHeber |
Refactored Output..Correlation...() code into a single templated one.
…
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analyzer.cpp
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34.1 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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atom.cpp
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11.6 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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atom.hpp
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4.3 KB
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e2373df
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14 years
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FrederikHeber |
TesselPoint, Atom and AtomInfo have virtual UpdateSteps() to allow …
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atom_atominfo.cpp
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18.3 KB
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435065
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14 years
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FrederikHeber |
Rewrote VerletForceIntegration into a functor in Dynamics/.
- we now …
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atom_atominfo.hpp
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7.8 KB
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435065
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14 years
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FrederikHeber |
Rewrote VerletForceIntegration into a functor in Dynamics/.
- we now …
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atom_bondedparticle.cpp
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9.1 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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atom_bondedparticle.hpp
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1.6 KB
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4b5cf8
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14 years
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FrederikHeber |
BondedParticle::OutputBondOfAtom() now takes stream to print to.
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atom_bondedparticleinfo.cpp
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2.3 KB
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38c44b
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14 years
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FrederikHeber |
Added verbosity to AppendTrajectoryStep() of BondedParticle.
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atom_bondedparticleinfo.hpp
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2.5 KB
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1e6249
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14 years
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FrederikHeber |
BondedParticle has virtual UpdateSteps() to allow consistent extending …
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atom_graphnode.cpp
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1.5 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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atom_graphnode.hpp
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913 bytes
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f9183b
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14 years
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FrederikHeber |
BUGFIX: graph info per bond is now output nicely.
- added operator<< …
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atom_graphnodeinfo.cpp
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758 bytes
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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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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1.2 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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atom_particleinfo.hpp
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1.4 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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AtomicInfo.cpp
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1.7 KB
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bce72c
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14 years
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FrederikHeber |
AtomicInfo::AtomicVelocity and ::AtomicForce are now private.
- …
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AtomicInfo.hpp
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770 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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AtomSet.hpp
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5.4 KB
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8009ce
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14 years
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FrederikHeber |
Rewrote OutputTemperature into a functor in Dynamics/
- formerly …
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boundary.cpp
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62.5 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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boundary.hpp
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2.6 KB
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34c43a
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14 years
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FrederikHeber |
Bigger change: Replaced PointCloud by PointCloudAdaptor.
- PointCloud …
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BoundaryLineSet.cpp
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10.6 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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BoundaryLineSet.hpp
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1.5 KB
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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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BoundaryMaps.hpp
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3.2 KB
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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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BoundaryPointSet.cpp
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3.1 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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BoundaryPointSet.hpp
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1.3 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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BoundaryPolygonSet.cpp
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9.6 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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BoundaryPolygonSet.hpp
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1.8 KB
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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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BoundaryTriangleSet.cpp
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17.3 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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BoundaryTriangleSet.hpp
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1.7 KB
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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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Box.cpp
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7.8 KB
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528b3e
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14 years
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FrederikHeber |
Added conversion functions to VectorValue and BoxValue and changed …
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Box.hpp
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2.9 KB
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528b3e
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14 years
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FrederikHeber |
Added conversion functions to VectorValue and BoxValue and changed …
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builder.cpp
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3.4 KB
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f4d063
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14 years
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FrederikHeber |
MEMFIX: MemDebug ignores all unknown sources. Removed all dependencies …
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builder_init.cpp
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6.7 KB
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632508
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14 years
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FrederikHeber |
Moved files bondgraph.?pp -> Graph/BondGraph.?pp.
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builder_init.hpp
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418 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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CandidateForTesselation.cpp
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7.7 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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CandidateForTesselation.hpp
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1.3 KB
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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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config.cpp
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72.8 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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config.hpp
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3.6 KB
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f71baf
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14 years
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FrederikHeber |
Made BondGraph an instance of World, removed from config.
- BondGraph …
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ConfigFileBuffer.cpp
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7.1 KB
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6a465e
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14 years
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FrederikHeber |
Rewrote LoadMolecule() for PcpParser.
- LoadMolecule() rewritten as …
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ConfigFileBuffer.hpp
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1.1 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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datacreator.cpp
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36.2 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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datacreator.hpp
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5.1 KB
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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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element.cpp
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4.0 KB
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67c92b
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14 years
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FrederikHeber |
Added Electronegativity database and member value to class element.
- …
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element.hpp
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2.6 KB
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67c92b
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14 years
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FrederikHeber |
Added Electronegativity database and member value to class element.
- …
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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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9.6 KB
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67c92b
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14 years
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FrederikHeber |
Added Electronegativity database and member value to class element.
- …
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elements_db.hpp
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434 bytes
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67c92b
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14 years
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FrederikHeber |
Added Electronegativity database and member value to class element.
- …
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ellipsoid.cpp
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18.7 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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ellipsoid.hpp
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1.2 KB
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e138de
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15 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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Formula.cpp
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14.9 KB
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266875
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14 years
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FrederikHeber |
FIX: ParserError did not adhere to naming convention.
- excepetions …
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Formula.hpp
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3.5 KB
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266875
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14 years
|
FrederikHeber |
FIX: ParserError did not adhere to naming convention.
- excepetions …
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graph.cpp
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4.2 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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graph.hpp
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3.1 KB
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03c77c
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14 years
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FrederikHeber |
bonds::previous and ::next removed, lists.hpp deleted.
- the last of …
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Hbondangle.db
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251 bytes
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274d45
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15 years
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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
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FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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IPointCloud.hpp
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670 bytes
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caa06ef
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14 years
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FrederikHeber |
Added name to PointCloudAdaptor, set by constructor.
- name is used …
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joiner.cpp
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12.0 KB
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ad011c
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14 years
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FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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linkedcell.cpp
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12.0 KB
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3738f0
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14 years
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FrederikHeber |
Moved molecule::CreateAdjacencyList over to class BondGraph.
to make …
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linkedcell.hpp
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2.7 KB
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3738f0
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14 years
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FrederikHeber |
Moved molecule::CreateAdjacencyList over to class BondGraph.
to make …
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Makefile.am
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12.8 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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molecule.cpp
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40.1 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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molecule.hpp
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10.7 KB
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53d6b2
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14 years
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FrederikHeber |
Moved unused function BreadthFirstSearchAdd and subfunctions into …
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molecule_fragmentation.cpp
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82.7 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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molecule_geometry.cpp
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18.0 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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molecule_graph.cpp
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53.0 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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moleculelist.cpp
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33.4 KB
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129204
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14 years
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FrederikHeber |
Moved bond.* to Bond/, new class GraphEdge which contains graph parts …
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orbitals.db
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474 bytes
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274d45
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15 years
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FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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parser.cpp
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47.1 KB
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5309ba
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14 years
|
FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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parser.hpp
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4.8 KB
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b23e26
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14 years
|
FrederikHeber |
Added operator<< for MatrixContainer class.
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periodentafel.cpp
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16.7 KB
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03c77c
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14 years
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FrederikHeber |
bonds::previous and ::next removed, lists.hpp deleted.
- the last of …
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periodentafel.hpp
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2.1 KB
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67c92b
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14 years
|
FrederikHeber |
Added Electronegativity database and member value to class element.
- …
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PointCloudAdaptor.hpp
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2.0 KB
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caa06ef
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14 years
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FrederikHeber |
Added name to PointCloudAdaptor, set by constructor.
- name is used …
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ReMapDBondFileFromXYZ.py
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5.9 KB
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f683fe
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16 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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SubspaceFactorizer.cpp
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16.1 KB
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a5028f
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14 years
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FrederikHeber |
RandomNumberGeneratorFactory is now used instead of rand() throughout …
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tesselation.cpp
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187.9 KB
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5309ba
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14 years
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FrederikHeber |
Renamed ParticleInfo_nr back to Nr.
- Note that this mostly affected …
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tesselation.hpp
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7.9 KB
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34c43a
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14 years
|
FrederikHeber |
Bigger change: Replaced PointCloud by PointCloudAdaptor.
- PointCloud …
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tesselationhelpers.cpp
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40.2 KB
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735b1c
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14 years
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FrederikHeber |
ParticleInfo::ParticleInfo_nr is protected and accessed via …
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tesselationhelpers.hpp
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3.7 KB
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34c43a
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14 years
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FrederikHeber |
Bigger change: Replaced PointCloud by PointCloudAdaptor.
- PointCloud …
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TesselPoint.cpp
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1.2 KB
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ba5215
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14 years
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FrederikHeber |
Extended BoundaryPointSet by functions to directly access TesselPoint …
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TesselPoint.hpp
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1.3 KB
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ba5215
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14 years
|
FrederikHeber |
Extended BoundaryPointSet by functions to directly access TesselPoint …
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ThermoStatContainer.cpp
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3.4 KB
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ad011c
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14 years
|
FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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ThermoStatContainer.hpp
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828 bytes
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14c57a
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14 years
|
Till Crueger |
Made all parts of the programm use the new thermostat structure
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triangleintersectionlist.cpp
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6.7 KB
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ad011c
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14 years
|
FrederikHeber |
CodePatterns places all includes now in subfolder CodePatterns/.
- …
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triangleintersectionlist.hpp
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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
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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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valence.db
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1.6 KB
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274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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version.h
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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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22.9 KB
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632508
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14 years
|
FrederikHeber |
Moved files bondgraph.?pp -> Graph/BondGraph.?pp.
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World.hpp
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13.6 KB
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f71baf
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14 years
|
FrederikHeber |
Made BondGraph an instance of World, removed from config.
- BondGraph …
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World_calculations.hpp
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689 bytes
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56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
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WorldTime.cpp
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772 bytes
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6bb605
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14 years
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FrederikHeber |
Worldtime now has static CurrentTime and static (inline) …
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WorldTime.hpp
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1.8 KB
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9d83b6
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14 years
|
FrederikHeber |
BondedParticleInfo now has vector<BondList>
- vector<BondList> …
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