../
|
Actions
|
|
361805
|
13 years
|
FrederikHeber |
BoxVectorValidator implemented
- TESTFIX: Created …
|
Analysis
|
|
03a589
|
13 years
|
FrederikHeber |
Removed lots of remnant output functions in atom and molecule that are …
|
Atom
|
|
760c4c
|
13 years
|
FrederikHeber |
Cleaned observer structure in atom.
- Added new channel BondsRemoved …
|
Bond
|
|
af9be32
|
13 years
|
FrederikHeber |
Added BondInfo to store bond's state information for later …
|
Descriptors
|
|
57f743
|
13 years
|
FrederikHeber |
FIX: AtomIdDescriptor was not using internal_iterator but full …
|
documentation
|
|
b2c302
|
13 years
|
FrederikHeber |
DOCU: Extended documentation on how values from the user are …
|
Dynamics
|
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
Element
|
|
1ce04b
|
13 years
|
FrederikHeber |
TYPO in comment
|
Filling
|
|
d496fd
|
13 years
|
FrederikHeber |
FIX: SurfaceInserter now always normalizes alignedAxis in cstor.
|
Fragmentation
|
|
e791dc
|
13 years
|
FrederikHeber |
Removed molecule::doCountAtom() and added …
|
Graph
|
|
108968
|
13 years
|
FrederikHeber |
FIX: Rewrite of BondGraph's CreateAdjacency() and …
|
Helpers
|
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
LinkedCell
|
|
ce7bfd
|
13 years
|
FrederikHeber |
VERBOSE: Subsequent change in verbosity levels of many tesselation …
|
Parameters
|
|
361805
|
13 years
|
FrederikHeber |
BoxVectorValidator implemented
- TESTFIX: Created …
|
Parser
|
|
e45c1d
|
13 years
|
FrederikHeber |
Added ParameterExceptions, is caught by Dialog::checkAll() for the …
|
RandomNumbers
|
|
7d46e3
|
13 years
|
FrederikHeber |
MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
|
Shapes
|
|
b98a32
|
13 years
|
FrederikHeber |
FIX: Some fixes to Resize_Impl functions.
- replaced 1/ by 1./.
- …
|
Tesselation
|
|
ce7bfd
|
13 years
|
FrederikHeber |
VERBOSE: Subsequent change in verbosity levels of many tesselation …
|
Thermostats
|
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
UIElements
|
|
8453b3
|
13 years
|
FrederikHeber |
Exemplarily modified PairCorrelationAction.def to have specific …
|
unittests
|
|
97f9b9
|
13 years
|
FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
|
AtomIdSet.cpp
|
5.2 KB
|
6aad6f
|
13 years
|
FrederikHeber |
FIX: molecule::containsAtom() is now const and has const param, added …
|
AtomIdSet.hpp
|
1.8 KB
|
6aad6f
|
13 years
|
FrederikHeber |
FIX: molecule::containsAtom() is now const and has const param, added …
|
Box.cpp
|
11.4 KB
|
97f9b9
|
13 years
|
FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
|
Box.hpp
|
4.6 KB
|
97f9b9
|
13 years
|
FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
|
Box_BoundaryConditions.cpp
|
6.7 KB
|
97f9b9
|
13 years
|
FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
|
Box_BoundaryConditions.hpp
|
2.3 KB
|
97f9b9
|
13 years
|
FrederikHeber |
SetBoundaryConditionsAction requires vector<string> instead of string …
|
builder.cpp
|
747 bytes
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
builder_init.cpp
|
3.9 KB
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
builder_init.hpp
|
329 bytes
|
b5d38d
|
13 years
|
FrederikHeber |
Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
|
cleanUp.cpp
|
4.5 KB
|
c9c3c9
|
13 years
|
FrederikHeber |
MEMFIX: Forgot to purge AtomObserver instance.
|
cleanUp.hpp
|
354 bytes
|
567357
|
13 years
|
FrederikHeber |
FIX: cleanUp() replaced by module_reinit() and .._exit() in …
|
config.cpp
|
1.1 KB
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
config.hpp
|
483 bytes
|
41a467
|
13 years
|
FrederikHeber |
LARGE: config class is now just a tiny container.
- this was …
|
Formula.cpp
|
14.5 KB
|
ed26ae
|
13 years
|
FrederikHeber |
Renamed calls to element::getNumber() -> ::getAtomicNumber().
- …
|
Formula.hpp
|
4.0 KB
|
47ed3d
|
13 years
|
FrederikHeber |
Removed some old output functions in element, Formula, and molecule.
…
|
IdPool.hpp
|
2.8 KB
|
b97a60
|
13 years
|
FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
|
IdPool_impl.hpp
|
3.7 KB
|
5a4cbc
|
13 years
|
FrederikHeber |
VERBOSITY: Increased verbosity threshold of some outputs connected to …
|
IdPool_policy.hpp
|
1.0 KB
|
b97a60
|
13 years
|
FrederikHeber |
Modified IdPool implementation to give either unique or continuous …
|
Makefile.am
|
13.1 KB
|
8453b3
|
13 years
|
FrederikHeber |
Exemplarily modified PairCorrelationAction.def to have specific …
|
molecule.cpp
|
37.2 KB
|
575343
|
13 years
|
FrederikHeber |
added OBSERVE to molecule::SetNameFromFilename
|
molecule.hpp
|
8.9 KB
|
6a3c83
|
13 years
|
FrederikHeber |
Cleaned observer structure in molecule.
- FIX: Several OBSERVE were …
|
molecule_geometry.cpp
|
17.6 KB
|
f221e3
|
13 years
|
FrederikHeber |
FIX: molecule::RotateToPrincipalAxisSystem() now always normalizes …
|
molecule_graph.cpp
|
13.3 KB
|
52ed5b
|
13 years
|
FrederikHeber |
Ids handed out by molecule now start with 1.
- this required some …
|
MoleculeLeafClass.cpp
|
9.3 KB
|
0aa122
|
13 years
|
FrederikHeber |
Updated all source files's copyright note to current year 2012.
|
MoleculeLeafClass.hpp
|
1.4 KB
|
07a47e
|
13 years
|
FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
|
moleculelist.cpp
|
21.1 KB
|
ed26ae
|
13 years
|
FrederikHeber |
Renamed calls to element::getNumber() -> ::getAtomicNumber().
- …
|
MoleculeListClass.hpp
|
1.4 KB
|
4d2b33
|
13 years
|
FrederikHeber |
FIX: molecule does not need a periodentafel.
- removed periodentafel …
|
ReMapDBondFileFromXYZ.py
|
5.9 KB
|
f683fe
|
16 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
|
types.hpp
|
482 bytes
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
version.h
|
103 bytes
|
5f8660a
|
14 years
|
FrederikHeber |
Changed PACKAGENAME and version.
- rename ESPACKVersion in …
|
World.cpp
|
22.3 KB
|
992bd5
|
13 years
|
ankele |
fixed some typoes in comments
|
World.hpp
|
15.6 KB
|
992bd5
|
13 years
|
ankele |
fixed some typoes in comments
|
World_calculations.hpp
|
743 bytes
|
3139b2
|
13 years
|
FrederikHeber |
Renamed ActionTrait and ActionTraits.
- the specialized Trait …
|
WorldTime.cpp
|
1.6 KB
|
c0ed1e
|
13 years
|
FrederikHeber |
FIX: WorldTime::setTime only gives update when given time step is …
|
WorldTime.hpp
|
2.0 KB
|
040a5c
|
13 years
|
FrederikHeber |
WorldTime is now Observable.
- this is required for the …
|