../
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Actions
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5079a0
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15 years
|
FrederikHeber |
Actions put into libMolecuilderActions, UIElements into …
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Descriptors
|
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6e97e5
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15 years
|
Till Crueger |
Added a generic Iterator that can be used to iterate only over certain …
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Exceptions
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3cdd16
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15 years
|
Till Crueger |
Added more Exceptions to the project to signal differen Math erorrs
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Helpers
|
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28c351
|
15 years
|
FrederikHeber |
FIX: strncpy was lacking cstring include.
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Legacy
|
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97ebf8
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15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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Parser
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97ebf8
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15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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Patterns
|
|
033a05
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15 years
|
Till Crueger |
Small improvements to Observer code
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test
|
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273382
|
15 years
|
Till Crueger |
Prepared interface of Vector Class for transition to VectorComposites
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UIElements
|
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5079a0
|
15 years
|
FrederikHeber |
Actions put into libMolecuilderActions, UIElements into …
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unittests
|
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4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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analysis_bonds.cpp
|
11.0 KB
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4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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analysis_bonds.hpp
|
1.4 KB
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4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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analysis_correlation.cpp
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19.3 KB
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1513a74
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15 years
|
Till Crueger |
Declared the Vector class as single point spaces
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analysis_correlation.hpp
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5.2 KB
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58ed4a
|
15 years
|
FrederikHeber |
Log() and eLog() are prepended by a DoLog()/DoeLog() construct.
- …
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analyzer.cpp
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33.9 KB
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a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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atom.cpp
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9.4 KB
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1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
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atom.hpp
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3.6 KB
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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atom_atominfo.cpp
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553 bytes
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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atom_atominfo.hpp
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1.0 KB
|
ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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atom_bondedparticle.cpp
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5.9 KB
|
b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
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atom_bondedparticle.hpp
|
1.3 KB
|
b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
|
atom_bondedparticleinfo.cpp
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360 bytes
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6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_bondedparticleinfo.hpp
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1012 bytes
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6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_graphnode.cpp
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1.1 KB
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a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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atom_graphnode.hpp
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846 bytes
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e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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atom_graphnodeinfo.cpp
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477 bytes
|
6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
atom_graphnodeinfo.hpp
|
1.4 KB
|
6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
atom_particleinfo.cpp
|
833 bytes
|
b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
|
atom_particleinfo.hpp
|
909 bytes
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46d958
|
15 years
|
Till Crueger |
Made the world solely responsible for creating and destroying atoms.
|
atom_trajectoryparticle.cpp
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9.7 KB
|
1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
|
atom_trajectoryparticle.hpp
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2.1 KB
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b453f9
|
15 years
|
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
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atom_trajectoryparticleinfo.cpp
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441 bytes
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6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
|
atom_trajectoryparticleinfo.hpp
|
912 bytes
|
6b919f8
|
15 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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bond.cpp
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3.6 KB
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b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
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bond.hpp
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2.0 KB
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b9947d
|
15 years
|
FrederikHeber |
New function bond::GetDistance...()
- bond::GetDistance() and …
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bondgraph.cpp
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5.9 KB
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a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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bondgraph.hpp
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1.6 KB
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97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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boundary.cpp
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50.8 KB
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b5c2d7
|
15 years
|
FrederikHeber |
Don't exit when no starting triangle has been found.
- The issue is …
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boundary.hpp
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2.8 KB
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775d133
|
15 years
|
FrederikHeber |
Filling has a MaxDistance, somes changes to the Correlation Analysis.
…
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builder.cpp
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115.6 KB
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4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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CommandLineParser.cpp
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1.8 KB
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97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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CommandLineParser.hpp
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1.7 KB
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97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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config.cpp
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106.4 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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config.hpp
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4.5 KB
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235bed
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15 years
|
Till Crueger |
Moved saveConfig method from oldmenu to a method inside config class
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datacreator.cpp
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35.8 KB
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a67d19
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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datacreator.hpp
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5.0 KB
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f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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defs.hpp
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4.9 KB
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b48ba6
|
15 years
|
FrederikHeber |
Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
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element.cpp
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1.7 KB
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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element.hpp
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2.0 KB
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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elements.db
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4.1 KB
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4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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elements_db.cpp
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8.0 KB
|
4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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elements_db.hpp
|
322 bytes
|
4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
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ellipsoid.cpp
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16.9 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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ellipsoid.hpp
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1.2 KB
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e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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errorlogger.cpp
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1.9 KB
|
90f680
|
15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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errorlogger.hpp
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807 bytes
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ed58ad
|
15 years
|
Till Crueger |
Made the errorLogger use the new Singleton framework
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graph.cpp
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3.8 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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graph.hpp
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2.9 KB
|
e138de
|
15 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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gslmatrix.cpp
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7.2 KB
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0a4f7f
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15 years
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Till Crueger |
Made data internal data-structure of vector class private
- Replaced …
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gslmatrix.hpp
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1.4 KB
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1f61b6
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15 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
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gslvector.cpp
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7.7 KB
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b11d3b
|
15 years
|
FrederikHeber |
Added operators and state checkers to GSLVector.
- added operators …
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gslvector.hpp
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1.8 KB
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b11d3b
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15 years
|
FrederikHeber |
Added operators and state checkers to GSLVector.
- added operators …
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Hbondangle.db
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180 bytes
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6ac7ee
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16 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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Hbonddistance.db
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204 bytes
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6ac7ee
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16 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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helpers.cpp
|
6.7 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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helpers.hpp
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5.4 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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info.cpp
|
721 bytes
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a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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info.hpp
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609 bytes
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8725ed
|
15 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
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joiner.cpp
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11.6 KB
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a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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leastsquaremin.cpp
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686 bytes
|
0a4f7f
|
15 years
|
Till Crueger |
Made data internal data-structure of vector class private
- Replaced …
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leastsquaremin.hpp
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950 bytes
|
ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
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Line.cpp
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632 bytes
|
6f646d
|
15 years
|
Till Crueger |
Added a line class that represents one dimensional subspaces
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Line.hpp
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493 bytes
|
6f646d
|
15 years
|
Till Crueger |
Added a line class that represents one dimensional subspaces
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linearsystemofequations.cpp
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3.6 KB
|
0a4f7f
|
15 years
|
Till Crueger |
Made data internal data-structure of vector class private
- Replaced …
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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 …
|
linkedcell.cpp
|
14.0 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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linkedcell.hpp
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2.4 KB
|
ffe885
|
15 years
|
FrederikHeber |
BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
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lists.cpp
|
412 bytes
|
46d958
|
15 years
|
Till Crueger |
Made the world solely responsible for creating and destroying atoms.
|
lists.hpp
|
4.1 KB
|
46d958
|
15 years
|
Till Crueger |
Made the world solely responsible for creating and destroying atoms.
|
log.cpp
|
1.4 KB
|
90f680
|
15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
|
log.hpp
|
323 bytes
|
58ed4a
|
15 years
|
FrederikHeber |
Log() and eLog() are prepended by a DoLog()/DoeLog() construct.
- …
|
logger.cpp
|
1.4 KB
|
aee1a3
|
15 years
|
Till Crueger |
Made logger class use the new Singleton framework
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logger.hpp
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752 bytes
|
aee1a3
|
15 years
|
Till Crueger |
Made logger class use the new Singleton framework
|
Makefile.am
|
6.6 KB
|
5079a0
|
15 years
|
FrederikHeber |
Actions put into libMolecuilderActions, UIElements into …
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memoryallocator.hpp
|
4.1 KB
|
3e50ff
|
15 years
|
FrederikHeber |
cstdlib header was missing, necessary for free, malloc and calloc
…
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memoryusageobserver.cpp
|
2.9 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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memoryusageobserver.hpp
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1.3 KB
|
f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
molecule.cpp
|
46.2 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
molecule.hpp
|
21.4 KB
|
97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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molecule_dynamics.cpp
|
34.6 KB
|
1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
|
molecule_fragmentation.cpp
|
78.1 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
molecule_geometry.cpp
|
17.7 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
molecule_graph.cpp
|
62.8 KB
|
e5ad5c
|
15 years
|
FrederikHeber |
BUGFIX: BondGraphUnitTest was not working.
Changes:
- atoms are now …
|
molecule_pointcloud.cpp
|
2.1 KB
|
71b20e
|
15 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
|
molecule_template.hpp
|
16.8 KB
|
273382
|
15 years
|
Till Crueger |
Prepared interface of Vector Class for transition to VectorComposites
|
moleculelist.cpp
|
48.2 KB
|
1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
|
orbitals.db
|
442 bytes
|
6ac7ee
|
16 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
parser.cpp
|
47.5 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
parser.hpp
|
4.8 KB
|
f66195
|
15 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
|
periodentafel.cpp
|
13.6 KB
|
b0e9c9
|
15 years
|
FrederikHeber |
BUGFIX: Constructor of periodentafel had ASSERTs with function calls …
|
periodentafel.hpp
|
2.1 KB
|
4eb4fe
|
15 years
|
FrederikHeber |
"-e <db path>" not necessary anymore.
Removed necessity of specifying …
|
Plane.cpp
|
6.8 KB
|
fa5a6a
|
15 years
|
Till Crueger |
Added unittests for planes
|
Plane.hpp
|
1.6 KB
|
fa5a6a
|
15 years
|
Till Crueger |
Added unittests for planes
|
ReMapDBondFileFromXYZ.py
|
5.9 KB
|
f683fe
|
16 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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Space.cpp
|
317 bytes
|
005e18
|
15 years
|
Till Crueger |
Added const correctness to plane class and simplified interface
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Space.hpp
|
420 bytes
|
005e18
|
15 years
|
Till Crueger |
Added const correctness to plane class and simplified interface
|
stackclass.hpp
|
8.1 KB
|
a67d19
|
15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
tesselation.cpp
|
230.1 KB
|
b8d4a3
|
15 years
|
Saskia Metzler |
Tremolo format parser
|
tesselation.hpp
|
16.0 KB
|
ce70970
|
15 years
|
FrederikHeber |
FIX: Tesselation::FindStartingTriangle() returns false when no …
|
tesselationhelpers.cpp
|
40.0 KB
|
1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
|
tesselationhelpers.hpp
|
3.8 KB
|
71b20e
|
15 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
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triangleintersectionlist.cpp
|
6.1 KB
|
1513a74
|
15 years
|
Till Crueger |
Declared the Vector class as single point spaces
|
triangleintersectionlist.hpp
|
1.6 KB
|
8db598
|
15 years
|
FrederikHeber |
New class TriangleIntersection List and (hopefully) final fix of …
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types.hpp
|
412 bytes
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ead4e6
|
15 years
|
Till Crueger |
Made the periodentafel use STL-containers instead of custom llists
|
valence.db
|
1.5 KB
|
6ac7ee
|
16 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
vector.cpp
|
18.7 KB
|
fa5a6a
|
15 years
|
Till Crueger |
Added unittests for planes
|
vector.hpp
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3.7 KB
|
fa5a6a
|
15 years
|
Till Crueger |
Added unittests for planes
|
vector_ops.cpp
|
6.9 KB
|
fa5a6a
|
15 years
|
Till Crueger |
Added unittests for planes
|
vector_ops.hpp
|
431 bytes
|
0a4f7f
|
15 years
|
Till Crueger |
Made data internal data-structure of vector class private
- Replaced …
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verbose.cpp
|
2.5 KB
|
90f680
|
15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
|
verbose.hpp
|
1.4 KB
|
90f680
|
15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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version.h
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98 bytes
|
f34def
|
15 years
|
FrederikHeber |
Fixed versioning.
- FIX: version.h was falsely excluded in .gitignore …
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World.cpp
|
7.2 KB
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97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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World.hpp
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8.2 KB
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97ebf8
|
15 years
|
FrederikHeber |
Added all commands defined in ParseCommandLineOptions() as Actions.
- …
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World_calculations.hpp
|
595 bytes
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0e2a47
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15 years
|
Till Crueger |
Added overloaded methods for all methods in the world taking an …
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