../
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unittests
|
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86cff86
|
14 years
|
FrederikHeber |
InputAction now parses all possible formats, not only pcp.
- new …
|
UIElements
|
|
b9c847
|
14 years
|
FrederikHeber |
New SetOutputFormatsAction introduced.
Fixes:
- World::setDomain() is …
|
test
|
|
273382
|
15 years
|
Till Crueger |
Prepared interface of Vector Class for transition to VectorComposites
|
Patterns
|
|
6d574a
|
15 years
|
Till Crueger |
Replaced several old-style asserts with more usable ASSERTs
|
Parser
|
|
86cff86
|
14 years
|
FrederikHeber |
InputAction now parses all possible formats, not only pcp.
- new …
|
Legacy
|
|
bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
|
Helpers
|
|
6d574a
|
15 years
|
Till Crueger |
Replaced several old-style asserts with more usable ASSERTs
|
Exceptions
|
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
Descriptors
|
|
6d574a
|
15 years
|
Till Crueger |
Replaced several old-style asserts with more usable ASSERTs
|
Actions
|
|
ed6dd8
|
14 years
|
FrederikHeber |
FIX: newly parsed-in atoms should always end up in their own molecule
…
|
World_calculations.hpp
|
595 bytes
|
0e2a47
|
15 years
|
Till Crueger |
Added overloaded methods for all methods in the world taking an …
|
World.hpp
|
8.5 KB
|
43dad6
|
15 years
|
FrederikHeber |
Introducing (but not yet incorporated) FormatParser specializations …
|
World.cpp
|
7.7 KB
|
b9c847
|
14 years
|
FrederikHeber |
New SetOutputFormatsAction introduced.
Fixes:
- World::setDomain() is …
|
version.h
|
98 bytes
|
f34def
|
15 years
|
FrederikHeber |
Fixed versioning.
- FIX: version.h was falsely excluded in .gitignore …
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verbose.hpp
|
1.4 KB
|
90f680
|
15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
|
verbose.cpp
|
2.5 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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VectorSet.hpp
|
1.1 KB
|
cb16fe
|
15 years
|
Till Crueger |
Added a mixin that allows specifying methods for complete sets of vectors.
|
VectorSet.cpp
|
246 bytes
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cb16fe
|
15 years
|
Till Crueger |
Added a mixin that allows specifying methods for complete sets of vectors.
|
vector_ops.hpp
|
223 bytes
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42a101
|
15 years
|
Till Crueger |
Removed RotateVector() function in favor of Line::rotateVector() …
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vector_ops.cpp
|
2.7 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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vector.hpp
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3.6 KB
|
0c7ed8
|
15 years
|
Till Crueger |
Passed the internal gsl_vector structure from Vector to …
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vector.cpp
|
18.3 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
valence.db
|
1.6 KB
|
274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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types.hpp
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412 bytes
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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triangleintersectionlist.hpp
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1.6 KB
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8db598
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15 years
|
FrederikHeber |
New class TriangleIntersection List and (hopefully) final fix of …
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triangleintersectionlist.cpp
|
6.2 KB
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bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
|
ThermoStatContainer.hpp
|
859 bytes
|
a3fded
|
15 years
|
FrederikHeber |
New class ThermoStatContainer containing all parameters and changes to …
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ThermoStatContainer.cpp
|
1.3 KB
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43dad6
|
15 years
|
FrederikHeber |
Introducing (but not yet incorporated) FormatParser specializations …
|
tesselationhelpers.hpp
|
4.1 KB
|
b32dbb
|
15 years
|
FrederikHeber |
Fixes and changes to tesselation and concavity measurements.
Here, we …
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tesselationhelpers.cpp
|
43.5 KB
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bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
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tesselation.hpp
|
16.1 KB
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b32dbb
|
15 years
|
FrederikHeber |
Fixes and changes to tesselation and concavity measurements.
Here, we …
|
tesselation.cpp
|
232.5 KB
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bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
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stackclass.hpp
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8.1 KB
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920c70
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15 years
|
FrederikHeber |
Removed all Malloc/Calloc/ReAlloc (&Free) and replaced by new and …
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Space.hpp
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1.0 KB
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ccf826
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15 years
|
Till Crueger |
Removed Vector::mirror() in favour of Plane::mirror()
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Space.cpp
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482 bytes
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112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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ReMapDBondFileFromXYZ.py
|
5.9 KB
|
f683fe
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16 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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Plane.hpp
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1.9 KB
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27ac00
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15 years
|
Till Crueger |
Made the line-plane intersection method take a line instead of two vectors
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Plane.cpp
|
6.7 KB
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112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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periodentafel.hpp
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2.1 KB
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61745cc
|
15 years
|
FrederikHeber |
BUGFIX: LoadPeriodentafel() did not close files and elements have to …
|
periodentafel.cpp
|
15.3 KB
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f34c23
|
15 years
|
FrederikHeber |
MEMFIX: Periodentafel constructor would instantiate stringstreams in …
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parser.hpp
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4.8 KB
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f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
parser.cpp
|
46.3 KB
|
8e0c63
|
14 years
|
FrederikHeber |
MEMFIX: MatrixContainer::MatrixContainer() made some initial …
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orbitals.db
|
474 bytes
|
274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
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moleculelist.cpp
|
46.4 KB
|
c27778
|
14 years
|
FrederikHeber |
MEMFIXES: ListOfLocalAtoms in molecule::FragmentMolecule() was not …
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molecule_template.hpp
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16.3 KB
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273382
|
15 years
|
Till Crueger |
Prepared interface of Vector Class for transition to VectorComposites
|
molecule_pointcloud.cpp
|
1.8 KB
|
274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
|
molecule_graph.cpp
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65.8 KB
|
c27778
|
14 years
|
FrederikHeber |
MEMFIXES: ListOfLocalAtoms in molecule::FragmentMolecule() was not …
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molecule_geometry.cpp
|
18.5 KB
|
bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
|
molecule_fragmentation.cpp
|
79.2 KB
|
c27778
|
14 years
|
FrederikHeber |
MEMFIXES: ListOfLocalAtoms in molecule::FragmentMolecule() was not …
|
molecule_dynamics.cpp
|
34.5 KB
|
ef7d30
|
14 years
|
FrederikHeber |
MEMFIX: ForceMatrix in VelocityVerletIntegration had a stupid offset.
…
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molecule.hpp
|
22.2 KB
|
c27778
|
14 years
|
FrederikHeber |
MEMFIXES: ListOfLocalAtoms in molecule::FragmentMolecule() was not …
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molecule.cpp
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46.4 KB
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906822
|
15 years
|
Till Crueger |
Removed forgotten debug message
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memoryusageobserver.hpp
|
1.3 KB
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f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
memoryusageobserver.cpp
|
2.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
memoryallocator.hpp
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4.1 KB
|
f2bb0f
|
15 years
|
Till Crueger |
FIX: Repaired memory smashing in CreateAdjacencyList
BROKEN: …
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memoryallocator.cpp
|
988 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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Makefile.am
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9.0 KB
|
f8be39
|
14 years
|
wildenhues |
Fix .git-version rule.
* src/Makefile.am ($(srcdir)/.git-version): …
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logger.hpp
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752 bytes
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aee1a3
|
15 years
|
Till Crueger |
Made logger class use the new Singleton framework
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logger.cpp
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1.4 KB
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112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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log.hpp
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323 bytes
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58ed4a
|
15 years
|
FrederikHeber |
Log() and eLog() are prepended by a DoLog()/DoeLog() construct.
- …
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log.cpp
|
1.5 KB
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112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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lists.hpp
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3.5 KB
|
d3347e
|
15 years
|
Till Crueger |
FIX: repaired compiler problems for latest refactoring
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linkedcell.hpp
|
2.4 KB
|
ffe885
|
15 years
|
FrederikHeber |
BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
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linkedcell.cpp
|
13.9 KB
|
bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
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linearsystemofequations.hpp
|
1.1 KB
|
1f61b6
|
15 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
|
linearsystemofequations.cpp
|
3.6 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
Line.hpp
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964 bytes
|
5589858
|
15 years
|
Till Crueger |
Added methods to construct orthogonal planes from lines and vice versa
|
Line.cpp
|
6.3 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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leastsquaremin.hpp
|
950 bytes
|
ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
|
leastsquaremin.cpp
|
719 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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joiner.cpp
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11.6 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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info.hpp
|
609 bytes
|
8725ed
|
15 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
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info.cpp
|
754 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
helpers.hpp
|
5.3 KB
|
0de7e8
|
15 years
|
FrederikHeber |
FIX: Test Fragmentation is at MaxOrder was broken.
- BUGFIX: …
|
helpers.cpp
|
5.5 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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Hbonddistance.db
|
282 bytes
|
274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
|
Hbondangle.db
|
251 bytes
|
274d45
|
15 years
|
FrederikHeber |
FIX: Atoms were stored not in the sequence they were loaded.
1. The …
|
gslvector.hpp
|
1.9 KB
|
0c7ed8
|
15 years
|
Till Crueger |
Passed the internal gsl_vector structure from Vector to …
|
gslvector.cpp
|
7.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
gslmatrix.hpp
|
1.4 KB
|
1f61b6
|
15 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
|
gslmatrix.cpp
|
7.3 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
graph.hpp
|
2.9 KB
|
e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
graph.cpp
|
3.8 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
errorlogger.hpp
|
807 bytes
|
ed58ad
|
15 years
|
Till Crueger |
Made the errorLogger use the new Singleton framework
|
errorlogger.cpp
|
1.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
ellipsoid.hpp
|
1.2 KB
|
e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
ellipsoid.cpp
|
17.0 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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elements_db.hpp
|
322 bytes
|
4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
|
elements_db.cpp
|
8.0 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
elements.db
|
4.1 KB
|
4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
|
element.hpp
|
2.0 KB
|
ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
|
element.cpp
|
1.7 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
defs.hpp
|
4.9 KB
|
b48ba6
|
15 years
|
FrederikHeber |
Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
|
datacreator.hpp
|
5.0 KB
|
f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
datacreator.cpp
|
35.8 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
ConfigFileBuffer.hpp
|
1.1 KB
|
43dad6
|
15 years
|
FrederikHeber |
Introducing (but not yet incorporated) FormatParser specializations …
|
ConfigFileBuffer.cpp
|
5.3 KB
|
1b2d30
|
15 years
|
FrederikHeber |
Extended PcpParser, completed MpqcParser.
- BUGFIX: …
|
config.hpp
|
4.0 KB
|
35b698
|
15 years
|
FrederikHeber |
BIG CHANGE: config::load and config::save in ParseCommandLineOptions() …
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config.cpp
|
99.1 KB
|
35b698
|
15 years
|
FrederikHeber |
BIG CHANGE: config::load and config::save in ParseCommandLineOptions() …
|
CommandLineParser.hpp
|
6.1 KB
|
7e6b00
|
15 years
|
FrederikHeber |
FIX: Sequence of actions called from command line is now corrected.
- …
|
CommandLineParser.cpp
|
3.1 KB
|
192f6e
|
14 years
|
FrederikHeber |
FIX: Removed positional action "input".
- BUG: This caused that input …
|
builder.cpp
|
7.0 KB
|
b9c847
|
14 years
|
FrederikHeber |
New SetOutputFormatsAction introduced.
Fixes:
- World::setDomain() is …
|
boundary.hpp
|
2.8 KB
|
bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
|
boundary.cpp
|
50.4 KB
|
bdc91e
|
14 years
|
FrederikHeber |
MEMFIXES: Tesselation routines were leaking memory.
- …
|
bondgraph.hpp
|
1.6 KB
|
97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
|
bondgraph.cpp
|
5.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
bond.hpp
|
2.0 KB
|
b9947d
|
15 years
|
FrederikHeber |
New function bond::GetDistance...()
- bond::GetDistance() and …
|
bond.cpp
|
3.7 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_trajectoryparticleinfo.hpp
|
973 bytes
|
cb16fe
|
15 years
|
Till Crueger |
Added a mixin that allows specifying methods for complete sets of vectors.
|
atom_trajectoryparticleinfo.cpp
|
474 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_trajectoryparticle.hpp
|
2.2 KB
|
ef7d30
|
14 years
|
FrederikHeber |
MEMFIX: ForceMatrix in VelocityVerletIntegration had a stupid offset.
…
|
atom_trajectoryparticle.cpp
|
9.9 KB
|
ef7d30
|
14 years
|
FrederikHeber |
MEMFIX: ForceMatrix in VelocityVerletIntegration had a stupid offset.
…
|
atom_particleinfo.hpp
|
990 bytes
|
68f03d
|
15 years
|
Till Crueger |
FIX: Memory corruption in particleInfo class
|
atom_particleinfo.cpp
|
841 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_graphnodeinfo.hpp
|
1.4 KB
|
6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
atom_graphnodeinfo.cpp
|
479 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_graphnode.hpp
|
846 bytes
|
e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
|
atom_graphnode.cpp
|
1.1 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_bondedparticleinfo.hpp
|
1012 bytes
|
6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
atom_bondedparticleinfo.cpp
|
393 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_bondedparticle.hpp
|
1.3 KB
|
b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
|
atom_bondedparticle.cpp
|
5.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom_atominfo.hpp
|
1.0 KB
|
ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
|
atom_atominfo.cpp
|
586 bytes
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
atom.hpp
|
3.6 KB
|
ad2b411
|
15 years
|
FrederikHeber |
atom::getId() should be a const function as it changes nothing in the …
|
atom.cpp
|
9.9 KB
|
ad2b411
|
15 years
|
FrederikHeber |
atom::getId() should be a const function as it changes nothing in the …
|
analyzer.cpp
|
33.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
analysis_correlation.hpp
|
5.2 KB
|
c78d44
|
15 years
|
FrederikHeber |
Change to PairCorrelation...() functions, accept now vector<element *> …
|
analysis_correlation.cpp
|
22.9 KB
|
112b09
|
15 years
|
Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
|
analysis_bonds.hpp
|
1.4 KB
|
bfd839
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15 years
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FrederikHeber |
Changed and added counting of hydrogen bonds to menu.
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analysis_bonds.cpp
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11.3 KB
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112b09
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15 years
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Till Crueger |
Added #include "Helpers/MemDebug.hpp" to all .cpp files
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