|
../
|
|
verbose.hpp
|
824 bytes
|
4dca8e
|
16 years
|
FrederikHeber |
definitions for class element and verbose moved to their own header …
|
|
verbose.cpp
|
1.7 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
vectorunittest.hpp
|
1.5 KB
|
bc3953
|
16 years
|
Saskia Metzler |
Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
|
|
vectorunittest.cpp
|
10.6 KB
|
01e6c5
|
16 years
|
FrederikHeber |
Small fixes.
- FIX: atom::~atom(): Name is free'd
- config::Load(): …
|
|
vector.hpp
|
3.4 KB
|
3746440
|
16 years
|
FrederikHeber |
new function Vector::WrapPeriodically() and …
|
|
vector.cpp
|
37.7 KB
|
3746440
|
16 years
|
FrederikHeber |
new function Vector::WrapPeriodically() and …
|
|
valence.db
|
1.5 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
tesselationunittest.hpp
|
883 bytes
|
2aea0b
|
16 years
|
FrederikHeber |
new tesselation unit test
- excluded some more files (mostly ecut and …
|
|
tesselationunittest.cpp
|
7.7 KB
|
58808e
|
16 years
|
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
|
|
tesselationhelpers.hpp
|
2.6 KB
|
daf956
|
16 years
|
FrederikHeber |
Fixes to the (Non)ConvexTesselation, working with …
|
|
tesselationhelpers.cpp
|
34.6 KB
|
daf956
|
16 years
|
FrederikHeber |
Fixes to the (Non)ConvexTesselation, working with …
|
|
tesselation.hpp
|
10.6 KB
|
daf956
|
16 years
|
FrederikHeber |
Fixes to the (Non)ConvexTesselation, working with …
|
|
tesselation.cpp
|
153.9 KB
|
58808e
|
16 years
|
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
|
|
stackclass.hpp
|
9.0 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
ReMapDBondFileFromXYZ.py
|
5.9 KB
|
3e20fe
|
17 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
|
|
periodentafel.hpp
|
1.1 KB
|
4dca8e
|
16 years
|
FrederikHeber |
definitions for class element and verbose moved to their own header …
|
|
periodentafel.cpp
|
9.4 KB
|
4dca8e
|
16 years
|
FrederikHeber |
definitions for class element and verbose moved to their own header …
|
|
parser.hpp
|
4.5 KB
|
a048fa
|
16 years
|
FrederikHeber |
fixed indentation from tabs to two spaces.
|
|
parser.cpp
|
45.3 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
orbitals.db
|
442 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
moleculelist.cpp
|
39.9 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
molecule_template.hpp
|
10.7 KB
|
8ffe32
|
16 years
|
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
|
|
molecule_pointcloud.cpp
|
1.7 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
molecule_graph.cpp
|
55.1 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
molecule_geometry.cpp
|
17.5 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
molecule_fragmentation.cpp
|
80.6 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
molecule_dynamics.cpp
|
38.8 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
molecule.hpp
|
17.7 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
molecule.cpp
|
47.7 KB
|
0cd3b2
|
16 years
|
FrederikHeber |
in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
|
|
memoryusageobserverunittest.hpp
|
1.5 KB
|
39d983
|
16 years
|
Saskia Metzler |
#19 Observe memory usage
|
|
memoryusageobserverunittest.cpp
|
4.5 KB
|
39d983
|
16 years
|
Saskia Metzler |
#19 Observe memory usage
|
|
memoryusageobserver.hpp
|
1.0 KB
|
58808e
|
16 years
|
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
|
|
memoryusageobserver.cpp
|
2.6 KB
|
58808e
|
16 years
|
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
|
|
memoryallocatorunittest.hpp
|
703 bytes
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
memoryallocatorunittest.cpp
|
2.4 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
memoryallocator.hpp
|
3.5 KB
|
58808e
|
16 years
|
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
|
|
Makefile.am
|
3.5 KB
|
8ffe32
|
16 years
|
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
|
|
linkedcell.hpp
|
1.6 KB
|
6f1551
|
16 years
|
FrederikHeber |
LinkedCell has another constructor initialised from LinkedNodes (list …
|
|
linkedcell.cpp
|
7.7 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
leastsquaremin.hpp
|
533 bytes
|
da84d6
|
16 years
|
FrederikHeber |
Incorporation of Unit test on class Vector.
- new file …
|
|
leastsquaremin.cpp
|
628 bytes
|
da84d6
|
16 years
|
FrederikHeber |
Incorporation of Unit test on class Vector.
- new file …
|
|
joiner.cpp
|
11.2 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
helpers.hpp
|
7.8 KB
|
8ffe32
|
16 years
|
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
|
|
helpers.cpp
|
4.0 KB
|
8ffe32
|
16 years
|
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
|
|
Hbonddistance.db
|
204 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:
…
|
|
graph.hpp
|
1.5 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
graph.cpp
|
883 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
ellipsoid.hpp
|
958 bytes
|
834ff3
|
16 years
|
FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
|
|
ellipsoid.cpp
|
16.4 KB
|
834ff3
|
16 years
|
FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
|
|
elements.db
|
4.4 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
element.hpp
|
1.7 KB
|
4dca8e
|
16 years
|
FrederikHeber |
definitions for class element and verbose moved to their own header …
|
|
element.cpp
|
1.5 KB
|
4dca8e
|
16 years
|
FrederikHeber |
definitions for class element and verbose moved to their own header …
|
|
defs.hpp
|
4.9 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
datacreator.hpp
|
4.9 KB
|
c12297
|
16 years
|
FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
|
|
datacreator.cpp
|
35.2 KB
|
a048fa
|
16 years
|
FrederikHeber |
fixed indentation from tabs to two spaces.
|
|
config.hpp
|
3.1 KB
|
f92d00
|
16 years
|
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
|
|
config.cpp
|
89.5 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
builder.cpp
|
92.5 KB
|
a4644b
|
16 years
|
FrederikHeber |
Extended the testsuite to encompass the vital areas of molecuilder.
- …
|
|
boundary.hpp
|
2.0 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
boundary.cpp
|
47.8 KB
|
567b7f
|
16 years
|
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
|
|
bond.hpp
|
1.5 KB
|
eb167d
|
16 years
|
FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
|
|
bond.cpp
|
4.0 KB
|
eb167d
|
16 years
|
FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
|
|
atom.hpp
|
3.0 KB
|
0cd3b2
|
16 years
|
FrederikHeber |
in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
|
|
atom.cpp
|
6.6 KB
|
0cd3b2
|
16 years
|
FrederikHeber |
in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
|
|
analyzer.cpp
|
33.5 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
ActOnAllUnitTest.hpp
|
834 bytes
|
4bc937
|
16 years
|
FrederikHeber |
Member functions of Vector class may be called while going over an …
|
|
ActOnAllUnitTest.cpp
|
3.7 KB
|
d40b96
|
16 years
|
FrederikHeber |
even the class of the member function can be templated, see …
|
|
ActOnAlltest.hpp
|
2.8 KB
|
d40b96
|
16 years
|
FrederikHeber |
even the class of the member function can be templated, see …
|
