../
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Actions
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12facf
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13 years
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FrederikHeber |
Removed now obsolete Pythontest including regression test.
- as …
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Analysis
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46bba0
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13 years
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FrederikHeber |
FIX: Removed versioning info from some convenience libraries.
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Bond
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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documentation
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936a02
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13 years
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FrederikHeber |
Creating data dir for bondtables, databases, and molecules.
- Moved …
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Dynamics
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ab26c3
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13 years
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FrederikHeber |
Moved ThermoStatContainer to folder src/Thermostats.
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Element
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936a02
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13 years
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FrederikHeber |
Creating data dir for bondtables, databases, and molecules.
- Moved …
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Fragmentation
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262ecc
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13 years
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FrederikHeber |
DISTCHECKFIX: Forgotten .hpp files included.
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Graph
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42c9e2
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13 years
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FrederikHeber |
FIX: getKeys() and getValues() are now simply internal functions of …
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Helpers
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46bba0
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13 years
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FrederikHeber |
FIX: Removed versioning info from some convenience libraries.
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Parser
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c2808e
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13 years
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FrederikHeber |
FormatParser< xyz >::save() now uses numeric_limits<size_t>.
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RandomNumbers
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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Thermostats
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ab26c3
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13 years
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FrederikHeber |
Moved ThermoStatContainer to folder src/Thermostats.
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UIElements
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4269ca
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13 years
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FrederikHeber |
FIX: Some Qt includes were not style-consistent.
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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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19.8 KB
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13c969
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13 years
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FrederikHeber |
FIX: atominfo::getType() does not care whether element exists.
- …
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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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10.4 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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1.4 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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742 bytes
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b5d38d
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13 years
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FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
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builder_init.cpp
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3.9 KB
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b5d38d
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13 years
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FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
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builder_init.hpp
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329 bytes
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b5d38d
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13 years
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FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
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cleanUp.cpp
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4.4 KB
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dfef3f
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13 years
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FrederikHeber |
FIX: empty states Action::success and ::failure are now managed by …
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cleanUp.hpp
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354 bytes
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567357
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13 years
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FrederikHeber |
FIX: cleanUp() replaced by module_reinit() and .._exit() in …
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config.cpp
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1.1 KB
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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config.hpp
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483 bytes
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41a467
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13 years
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FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
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Formula.cpp
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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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11.3 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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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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12.7 KB
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936a02
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13 years
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FrederikHeber |
Creating data dir for bondtables, databases, and molecules.
- Moved …
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molecule.cpp
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38.3 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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molecule.hpp
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7.6 KB
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07a47e
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13 years
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FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
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molecule_geometry.cpp
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17.5 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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molecule_graph.cpp
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13.4 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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MoleculeLeafClass.cpp
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9.3 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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MoleculeLeafClass.hpp
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1.4 KB
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07a47e
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13 years
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FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
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moleculelist.cpp
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22.9 KB
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47d041
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13 years
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FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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MoleculeListClass.hpp
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1.6 KB
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babcc1
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13 years
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FrederikHeber |
MoleculeListClass::OutputConfigForListOfFragments() now uses …
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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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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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24.8 KB
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3139b2
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13 years
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FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
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World.hpp
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15.5 KB
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3139b2
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13 years
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FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
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World_calculations.hpp
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743 bytes
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3139b2
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13 years
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FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
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WorldTime.cpp
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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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