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Actions
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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Analysis
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9317be
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13 years
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FrederikHeber |
Replaced molecule::atomVector by World::AtomComposite everywhere.
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Bond
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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Descriptors
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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Dynamics
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a9b86d
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13 years
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FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
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Element
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3613a2
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13 years
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FrederikHeber |
FIX: periodentafel::LoadPeriodentafel() did not load color db from path.
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Fragmentation
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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Graph
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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Helpers
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2fadb6f
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13 years
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FrederikHeber |
Helpers now reside in own convenience library.
- this allows for …
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Parser
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752bb4
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13 years
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FrederikHeber |
Added regression test Parser/Psi3.
- this is heavily inspired from …
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RandomNumbers
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9d4ff35
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13 years
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FrederikHeber |
Reduced library dependencies of RandomNumbers and BoxUnitTest.
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Shapes
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f6ba43
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13 years
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FrederikHeber |
Many smaller changes to CreateMicelleAction to get it fully working …
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Tesselation
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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Thermostats
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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UIElements
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a9b86d
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13 years
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FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
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unittests
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9d4ff35
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13 years
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FrederikHeber |
Reduced library dependencies of RandomNumbers and BoxUnitTest.
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atom.cpp
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9.0 KB
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9011c1
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13 years
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FrederikHeber |
Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
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atom.hpp
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8.4 KB
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9011c1
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13 years
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FrederikHeber |
Added atom::OutputPsi3Line() to output a Psi3 conforming geometry line.
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atom_atominfo.cpp
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20.0 KB
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a9b86d
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13 years
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FrederikHeber |
Split up modules parser.[ch]pp into one module per class.
- fixed …
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atom_atominfo.hpp
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7.9 KB
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35a25a
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13 years
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FrederikHeber |
AtomInfo does not store ref to element anymore but only atomic number. …
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atom_bondedparticle.cpp
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10.6 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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atom_bondedparticle.hpp
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1.7 KB
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5e2f80
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13 years
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FrederikHeber |
BondedParticle no more hands out non-const ListOfBonds.
- the few …
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atom_bondedparticleinfo.cpp
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2.3 KB
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5e2f80
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13 years
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FrederikHeber |
BondedParticle no more hands out non-const ListOfBonds.
- the few …
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atom_bondedparticleinfo.hpp
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2.7 KB
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5e2f80
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13 years
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FrederikHeber |
BondedParticle no more hands out non-const ListOfBonds.
- the few …
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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_observable.cpp
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863 bytes
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7188b1
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13 years
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FrederikHeber |
Introduced atom_observables and GLWorldView observes World, …
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atom_observable.hpp
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1.0 KB
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7188b1
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13 years
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FrederikHeber |
Introduced atom_observables and GLWorldView observes World, …
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atom_particleinfo.cpp
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1.3 KB
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7188b1
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13 years
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FrederikHeber |
Introduced atom_observables and GLWorldView observes World, …
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atom_particleinfo.hpp
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1.4 KB
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7188b1
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13 years
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FrederikHeber |
Introduced atom_observables and GLWorldView observes World, …
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AtomicInfo.cpp
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1.7 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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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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Box.cpp
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8.1 KB
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025048
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13 years
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FrederikHeber |
Enhanced Box::periodicDistanceSquared() by an internal_explode().
- …
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Box.hpp
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3.4 KB
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025048
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13 years
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FrederikHeber |
Enhanced Box::periodicDistanceSquared() by an internal_explode().
- …
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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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7.0 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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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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config.cpp
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72.9 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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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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4fdc65
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14 years
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FrederikHeber |
FIX: XyzParser and PcpParser fail on empty but present config files.
…
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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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Formula.cpp
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14.9 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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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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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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linkedcell.cpp
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11.9 KB
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d127c8
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13 years
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FrederikHeber |
Moved modules related to Tesselation into own source subfolder.
- …
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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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11.6 KB
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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molecule.cpp
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40.0 KB
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ba94c5
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13 years
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FrederikHeber |
Removed modules graph.[ch]pp.
- typedef of KeyStack is placed in …
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molecule.hpp
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8.7 KB
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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molecule_geometry.cpp
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18.0 KB
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3bdb6d
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13 years
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FrederikHeber |
Moved all stuff related to elements into own subfolder and has its own …
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molecule_graph.cpp
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14.1 KB
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246e13
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13 years
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FrederikHeber |
Placed FragmentMolecule, FragmentBOSSANOVA and subfunctions into own …
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MoleculeLeafClass.cpp
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9.6 KB
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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MoleculeLeafClass.hpp
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1.3 KB
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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moleculelist.cpp
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25.3 KB
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d3abb1
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13 years
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FrederikHeber |
Extracted MoleculeLeafClass into own module.
- removed some …
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PointCloudAdaptor.hpp
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2.0 KB
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d127c8
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13 years
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FrederikHeber |
Moved modules related to Tesselation into own source subfolder.
- …
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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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ThermoStatContainer.cpp
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3.4 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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ThermoStatContainer.hpp
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828 bytes
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14c57a
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14 years
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Till Crueger |
Made all parts of the programm use the new thermostat structure
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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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24.3 KB
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4ae823
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13 years
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FrederikHeber |
periodentafel may or may not Load internal databases in its cstor.
- …
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World.hpp
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15.5 KB
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ce7fdc
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13 years
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FrederikHeber |
HUGE: All Action-related codes resides now in namespace MoleCuilder.
…
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World_calculations.hpp
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745 bytes
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ce7fdc
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13 years
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FrederikHeber |
HUGE: All Action-related codes resides now in namespace MoleCuilder.
…
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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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1.9 KB
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ce7fdc
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13 years
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FrederikHeber |
HUGE: All Action-related codes resides now in namespace MoleCuilder.
…
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