|
../
|
|
analyzer.cpp
|
25.0 KB
|
61e92a
|
16 years
|
FrederikHeber |
Removed unneeded variables
|
|
atom.cpp
|
2.7 KB
|
c830e8e
|
16 years
|
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
|
|
bond.cpp
|
3.9 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
boundary.cpp
|
124.5 KB
|
6fb785
|
16 years
|
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
|
|
boundary.hpp
|
4.6 KB
|
49c774
|
16 years
|
FrederikHeber |
BUGFIX: Memory leak due to special triangles and similar lines in …
|
|
builder.cpp
|
74.1 KB
|
6fb785
|
16 years
|
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
|
|
config.cpp
|
80.4 KB
|
88b936
|
16 years
|
FrederikHeber |
new class ConfigFileBuffer and new overloaded function …
|
|
datacreator.cpp
|
28.2 KB
|
c12297
|
16 years
|
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
|
|
datacreator.hpp
|
4.3 KB
|
c12297
|
16 years
|
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
|
|
defs.hpp
|
4.0 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
element.cpp
|
1.4 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
elements.db
|
4.4 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
ellipsoid.cpp
|
15.6 KB
|
669a7e
|
16 years
|
FrederikHeber |
fixed compiler warning by changing int to size_t because C++ STL …
|
|
ellipsoid.hpp
|
972 bytes
|
669a7e
|
16 years
|
FrederikHeber |
fixed compiler warning by changing int to size_t because C++ STL …
|
|
graph.cpp
|
263 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
Hbondangle.db
|
180 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
Hbonddistance.db
|
204 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
helpers.cpp
|
5.5 KB
|
c830e8e
|
16 years
|
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
|
|
helpers.hpp
|
8.1 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
joiner.cpp
|
7.9 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
linkedcell.cpp
|
4.3 KB
|
8bbe43
|
16 years
|
FrederikHeber |
Lots of changes to the number of output messages.
As the finding of …
|
|
linkedcell.hpp
|
925 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
Makefile.am
|
913 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
moleculelist.cpp
|
38.3 KB
|
61e92a
|
16 years
|
FrederikHeber |
Removed unneeded variables
|
|
molecules.cpp
|
193.9 KB
|
c95b69
|
16 years
|
FrederikHeber |
BUGFIX: Due to stupid mistake, first atom was overlooked in periodic …
|
|
molecules.hpp
|
18.4 KB
|
88b936
|
16 years
|
FrederikHeber |
new class ConfigFileBuffer and new overloaded function …
|
|
orbitals.db
|
442 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
parser.cpp
|
31.1 KB
|
c12297
|
16 years
|
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
|
|
parser.hpp
|
3.5 KB
|
c12297
|
16 years
|
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
|
|
periodentafel.cpp
|
9.0 KB
|
bd86e8
|
16 years
|
FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
|
|
periodentafel.hpp
|
2.4 KB
|
bd86e8
|
16 years
|
FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
|
|
ReMapDBondFileFromXYZ.py
|
5.9 KB
|
3e20fe
|
17 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
|
|
stackclass.hpp
|
8.7 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
TAGS
|
13.1 KB
|
e0c5b1
|
17 years
|
neuen |
Multiple changes to boundary, currently not fully operational. …
|
|
valence.db
|
1.5 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
vector.cpp
|
26.3 KB
|
6fb785
|
16 years
|
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
|
|
vector.hpp
|
2.1 KB
|
6fb785
|
16 years
|
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
|
|
verbose.cpp
|
1.7 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
