|
../
|
|
test
|
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
unittests
|
|
a34fab
|
16 years
|
FrederikHeber |
Unit test for BoundaryTriangleSet member functions added.
- for now …
|
|
analysis_bonds.cpp
|
2.4 KB
|
e462b3
|
16 years
|
FrederikHeber |
Two new bond analysis functions.
- GetMaxMinMeanBondCount() - …
|
|
analysis_bonds.hpp
|
820 bytes
|
e462b3
|
16 years
|
FrederikHeber |
Two new bond analysis functions.
- GetMaxMinMeanBondCount() - …
|
|
analysis_correlation.cpp
|
18.9 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
analysis_correlation.hpp
|
4.9 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
analyzer.cpp
|
33.7 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
atom.cpp
|
8.6 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
atom.hpp
|
2.2 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
atom_atominfo.cpp
|
257 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_atominfo.hpp
|
940 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_bondedparticle.cpp
|
5.0 KB
|
1a3354
|
16 years
|
FrederikHeber |
BUGFIX atom::CorrectBonDegree() wrongly increased bond degrees.
- …
|
|
atom_bondedparticle.hpp
|
1.2 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
atom_bondedparticleinfo.cpp
|
360 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_bondedparticleinfo.hpp
|
1012 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_graphnode.cpp
|
1.0 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
atom_graphnode.hpp
|
846 bytes
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
atom_graphnodeinfo.cpp
|
477 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_graphnodeinfo.hpp
|
1.4 KB
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_particleinfo.cpp
|
576 bytes
|
94d0ad
|
16 years
|
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
|
|
atom_particleinfo.hpp
|
878 bytes
|
94d0ad
|
16 years
|
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
|
|
atom_trajectoryparticle.cpp
|
9.7 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
atom_trajectoryparticle.hpp
|
2.1 KB
|
94d0ad
|
16 years
|
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
|
|
atom_trajectoryparticleinfo.cpp
|
441 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
atom_trajectoryparticleinfo.hpp
|
912 bytes
|
2e2a70
|
16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
|
bond.cpp
|
3.6 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
bond.hpp
|
2.0 KB
|
1fcedd
|
16 years
|
FrederikHeber |
New function bond::GetDistance...()
- bond::GetDistance() and …
|
|
bondgraph.cpp
|
5.7 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
bondgraph.hpp
|
1.4 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
boundary.cpp
|
50.1 KB
|
14c0f0
|
16 years
|
FrederikHeber |
FIX: FillBoxWithMolecule() - seed of random number generator was not …
|
|
boundary.hpp
|
2.8 KB
|
1aa2a5
|
16 years
|
FrederikHeber |
FillBoxWithMolecule now allows boundary between filler molecules and …
|
|
builder.cpp
|
102.1 KB
|
8d0b25
|
16 years
|
FrederikHeber |
Added output of surfacemap in ParseCommandLineOptions(), case 'C' again.
|
|
config.cpp
|
99.9 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
config.hpp
|
4.4 KB
|
486aa5
|
16 years
|
FrederikHeber |
Added config::SavePDB() and config::SaveMPQC().
- note: for CODICE we …
|
|
datacreator.cpp
|
35.6 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
datacreator.hpp
|
5.0 KB
|
17b3a5c
|
16 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
|
defs.hpp
|
4.9 KB
|
390a2b
|
16 years
|
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
|
|
element.cpp
|
1.5 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
element.hpp
|
1.9 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
elements.db
|
4.4 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
ellipsoid.cpp
|
16.6 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
ellipsoid.hpp
|
1.2 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
errorlogger.cpp
|
2.3 KB
|
7d1ad9
|
16 years
|
FrederikHeber |
bugfix to errorLogger and some error verbosity changes.
- BUGFIX: …
|
|
errorlogger.hpp
|
811 bytes
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
graph.cpp
|
3.7 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
graph.hpp
|
2.9 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
gslmatrix.cpp
|
7.2 KB
|
9291f85
|
16 years
|
FrederikHeber |
Added Determinant() function to class GSLMatrix.
- new function …
|
|
gslmatrix.hpp
|
1.4 KB
|
70e11d
|
16 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
|
|
gslvector.cpp
|
3.6 KB
|
7b991d
|
16 years
|
FrederikHeber |
FIX - GSLVector::Set() return value was double instead of void.
…
|
|
gslvector.hpp
|
1.1 KB
|
70e11d
|
16 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
|
|
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
|
7.6 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
helpers.hpp
|
5.1 KB
|
1ec554
|
16 years
|
FrederikHeber |
Rather use parameter passing by value instead of reference.
- We …
|
|
info.cpp
|
693 bytes
|
edf611
|
16 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
|
|
info.hpp
|
609 bytes
|
edf611
|
16 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
|
|
joiner.cpp
|
11.4 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
leastsquaremin.cpp
|
684 bytes
|
a9b2a0a
|
16 years
|
FrederikHeber |
Huge refactoring to make const what is const (ticket #38), continued.
…
|
|
leastsquaremin.hpp
|
944 bytes
|
a9b2a0a
|
16 years
|
FrederikHeber |
Huge refactoring to make const what is const (ticket #38), continued.
…
|
|
linearsystemofequations.cpp
|
3.6 KB
|
247d49
|
16 years
|
FrederikHeber |
Wrapper class for gsl_linalg along with working Unit test.
- new …
|
|
linearsystemofequations.hpp
|
1.1 KB
|
70e11d
|
16 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
|
|
linkedcell.cpp
|
8.9 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
linkedcell.hpp
|
2.1 KB
|
a9b2a0a
|
16 years
|
FrederikHeber |
Huge refactoring to make const what is const (ticket #38), continued.
…
|
|
lists.hpp
|
3.7 KB
|
872b51
|
16 years
|
FrederikHeber |
Huge refactoring: molecule::ListOfBondsPerAtom and …
|
|
log.cpp
|
689 bytes
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
log.hpp
|
272 bytes
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
logger.cpp
|
1.7 KB
|
548cbf
|
16 years
|
FrederikHeber |
BUGFIX: Output is again indented, errorLogger prefixes according to …
|
|
logger.hpp
|
756 bytes
|
96d8dc
|
16 years
|
Saskia Metzler |
Ticket 43 Create a logging class
The verbosity level can now be …
|
|
Makefile.am
|
2.9 KB
|
247d49
|
16 years
|
FrederikHeber |
Wrapper class for gsl_linalg along with working Unit test.
- new …
|
|
memoryallocator.hpp
|
4.1 KB
|
2c69a9
|
16 years
|
FrederikHeber |
cstdlib header was missing, necessary for free, malloc and calloc
…
|
|
memoryusageobserver.cpp
|
2.9 KB
|
2c69a9
|
16 years
|
FrederikHeber |
cstdlib header was missing, necessary for free, malloc and calloc
…
|
|
memoryusageobserver.hpp
|
1.3 KB
|
17b3a5c
|
16 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
|
molecule.cpp
|
43.9 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
molecule.hpp
|
20.1 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
molecule_dynamics.cpp
|
34.6 KB
|
00b5802
|
16 years
|
FrederikHeber |
BUGFIX - molecule::MinimiseConstrainedPotential() OldPotential was …
|
|
molecule_fragmentation.cpp
|
76.3 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
molecule_geometry.cpp
|
17.6 KB
|
f78203
|
16 years
|
FrederikHeber |
Smaller fixes.
- analysis_correlation.cpp: Info objects created at …
|
|
molecule_graph.cpp
|
59.7 KB
|
16f34d
|
16 years
|
FrederikHeber |
Fixing the testsuite.
- Putting performCriticalExit() everywhere …
|
|
molecule_pointcloud.cpp
|
2.1 KB
|
ff4611
|
16 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
|
|
molecule_template.hpp
|
16.3 KB
|
543ce4
|
16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
|
moleculelist.cpp
|
44.1 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
orbitals.db
|
442 bytes
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
parser.cpp
|
47.0 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
parser.hpp
|
4.8 KB
|
17b3a5c
|
16 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
|
periodentafel.cpp
|
9.9 KB
|
e6fe8a
|
16 years
|
FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
|
|
periodentafel.hpp
|
1.4 KB
|
069034
|
16 years
|
FrederikHeber |
class config, ConfigFileBuffer, periodentafel and Vector are …
|
|
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
|
8.0 KB
|
418117a
|
16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
|
|
tesselation.cpp
|
210.5 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
tesselation.hpp
|
15.0 KB
|
478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
|
|
tesselationhelpers.cpp
|
40.4 KB
|
49d3e1e
|
16 years
|
FrederikHeber |
Small fixes to make checks working again.
- Tesselations tests 13 and …
|
|
tesselationhelpers.hpp
|
3.8 KB
|
ff4611
|
16 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
|
|
valence.db
|
1.5 KB
|
e08f45
|
17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
vector.cpp
|
38.7 KB
|
252790
|
16 years
|
FrederikHeber |
Changed verbosity for Vector::GetIntersectionWithPlane().
- when line …
|
|
vector.hpp
|
3.9 KB
|
65f1dba
|
16 years
|
FrederikHeber |
Fix attempts of the Tesselation.
One problem still remains:
- …
|
|
verbose.cpp
|
2.2 KB
|
edf611
|
16 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
|
|
verbose.hpp
|
1.4 KB
|
548cbf
|
16 years
|
FrederikHeber |
BUGFIX: Output is again indented, errorLogger prefixes according to …
|
|
version.h
|
98 bytes
|
0af58f
|
16 years
|
FrederikHeber |
Fixed versioning.
- FIX: version.h was falsely excluded in .gitignore …
|
