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../
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test
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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unittests
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da09739
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15 years
|
FrederikHeber |
FIX: AnalysisBondsUnitTests has been broken due to Z of carbon same as …
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analysis_bonds.cpp
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11.0 KB
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6250e5
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15 years
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FrederikHeber |
Enhanced CountHydrogenBridgeBonds() a bit.
- new functions …
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analysis_bonds.hpp
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1.3 KB
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794482
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15 years
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FrederikHeber |
Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
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analysis_correlation.cpp
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19.4 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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analysis_correlation.hpp
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5.2 KB
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12f57b
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15 years
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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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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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atom.cpp
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8.6 KB
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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atom.hpp
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2.2 KB
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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atom_atominfo.cpp
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257 bytes
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2e2a70
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16 years
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FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_atominfo.hpp
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940 bytes
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2e2a70
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16 years
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FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_bondedparticle.cpp
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5.5 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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atom_bondedparticle.hpp
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1.3 KB
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6d0fcaa
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16 years
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FrederikHeber |
Possibility to store all bonds to file added.
So far we only could …
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atom_bondedparticleinfo.cpp
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360 bytes
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2e2a70
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16 years
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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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2e2a70
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16 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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1f2e46
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15 years
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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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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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atom_graphnodeinfo.cpp
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477 bytes
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2e2a70
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16 years
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FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_graphnodeinfo.hpp
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1.4 KB
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2e2a70
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16 years
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FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_particleinfo.cpp
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678 bytes
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e760c1
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15 years
|
FrederikHeber |
ofstream operators now check for Name being NULL and print NULL in …
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atom_particleinfo.hpp
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878 bytes
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94d0ad
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16 years
|
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
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atom_trajectoryparticle.cpp
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9.7 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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atom_trajectoryparticle.hpp
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2.1 KB
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94d0ad
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16 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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2e2a70
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16 years
|
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_trajectoryparticleinfo.hpp
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912 bytes
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2e2a70
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16 years
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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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12f57b
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15 years
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FrederikHeber |
Log() and eLog() are prepended by a DoLog()/DoeLog() construct.
- …
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bond.hpp
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2.0 KB
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1fcedd
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16 years
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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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1f2e46
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15 years
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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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794482
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15 years
|
FrederikHeber |
Moved functions CountBondsOfTwo(), CountBondsOfThree() and …
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boundary.cpp
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51.3 KB
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d2390d
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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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850e50
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15 years
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FrederikHeber |
Filling has a MaxDistance, somes changes to the Correlation Analysis.
…
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builder.cpp
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122.2 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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config.cpp
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102.1 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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config.hpp
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4.4 KB
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486aa5
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16 years
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FrederikHeber |
Added config::SavePDB() and config::SaveMPQC().
- note: for CODICE we …
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datacreator.cpp
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35.8 KB
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1f2e46
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15 years
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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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17b3a5c
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16 years
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FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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defs.hpp
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4.8 KB
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6acc8e4
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15 years
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FrederikHeber |
Shifted BONDTHRESHOLD from defs.hpp over to bondgraph.hpp and lowered …
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element.cpp
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1.5 KB
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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element.hpp
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1.9 KB
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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elements.db
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4.4 KB
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e08f45
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17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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ellipsoid.cpp
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17.0 KB
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1f2e46
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15 years
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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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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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errorlogger.cpp
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2.3 KB
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ad98d4
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15 years
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FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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errorlogger.hpp
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811 bytes
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543ce4
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16 years
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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graph.cpp
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3.8 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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graph.hpp
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2.9 KB
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543ce4
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16 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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9291f85
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16 years
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FrederikHeber |
Added Determinant() function to class GSLMatrix.
- new function …
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gslmatrix.hpp
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1.4 KB
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70e11d
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16 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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b1d8ab5
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15 years
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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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b1d8ab5
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15 years
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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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e08f45
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17 years
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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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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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helpers.cpp
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7.6 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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helpers.hpp
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5.2 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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info.cpp
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721 bytes
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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info.hpp
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609 bytes
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edf611
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16 years
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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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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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leastsquaremin.cpp
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684 bytes
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a9b2a0a
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16 years
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FrederikHeber |
Huge refactoring to make const what is const (ticket #38), continued.
…
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leastsquaremin.hpp
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944 bytes
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a9b2a0a
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16 years
|
FrederikHeber |
Huge refactoring to make const what is const (ticket #38), continued.
…
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linearsystemofequations.cpp
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3.6 KB
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247d49
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16 years
|
FrederikHeber |
Wrapper class for gsl_linalg along with working Unit test.
- new …
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linearsystemofequations.hpp
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1.1 KB
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70e11d
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16 years
|
FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
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linkedcell.cpp
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14.0 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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linkedcell.hpp
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2.4 KB
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41c00d
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15 years
|
FrederikHeber |
BUGFIX: LinkedCell::GetPointsInsideSphere() did not work if center of …
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lists.hpp
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3.7 KB
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872b51
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16 years
|
FrederikHeber |
Huge refactoring: molecule::ListOfBondsPerAtom and …
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log.cpp
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1.4 KB
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ad98d4
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15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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log.hpp
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323 bytes
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12f57b
|
15 years
|
FrederikHeber |
Log() and eLog() are prepended by a DoLog()/DoeLog() construct.
- …
|
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logger.cpp
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1.7 KB
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548cbf
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16 years
|
FrederikHeber |
BUGFIX: Output is again indented, errorLogger prefixes according to …
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logger.hpp
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756 bytes
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96d8dc
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16 years
|
Saskia Metzler |
Ticket 43 Create a logging class
The verbosity level can now be …
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Makefile.am
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3.0 KB
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9565ec
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15 years
|
FrederikHeber |
singleton class World introduced, contains only cell_size from class …
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memoryallocator.hpp
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4.1 KB
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2c69a9
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16 years
|
FrederikHeber |
cstdlib header was missing, necessary for free, malloc and calloc
…
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memoryusageobserver.cpp
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2.9 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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memoryusageobserver.hpp
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1.3 KB
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17b3a5c
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16 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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molecule.cpp
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44.6 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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molecule.hpp
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20.1 KB
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31ccb6
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15 years
|
FrederikHeber |
molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
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molecule_dynamics.cpp
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35.0 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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molecule_fragmentation.cpp
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78.0 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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molecule_geometry.cpp
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18.2 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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molecule_graph.cpp
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62.7 KB
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aa8542
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15 years
|
FrederikHeber |
BUGFIX: BondGraphUnitTest was not working.
Changes:
- atoms are now …
|
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molecule_pointcloud.cpp
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2.1 KB
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ff4611
|
16 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
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molecule_template.hpp
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16.3 KB
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543ce4
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16 years
|
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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|
moleculelist.cpp
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45.6 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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orbitals.db
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442 bytes
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e08f45
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17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
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parser.cpp
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47.5 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
|
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parser.hpp
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4.8 KB
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17b3a5c
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16 years
|
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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periodentafel.cpp
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10.1 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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periodentafel.hpp
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1.4 KB
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069034
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16 years
|
FrederikHeber |
class config, ConfigFileBuffer, periodentafel and Vector are …
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ReMapDBondFileFromXYZ.py
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5.9 KB
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3e20fe
|
17 years
|
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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stackclass.hpp
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8.1 KB
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1f2e46
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15 years
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FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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tesselation.cpp
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232.0 KB
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af20f3
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15 years
|
FrederikHeber |
BUGFIX in Tesselation::FindThirdPointForTesselation() - ThirdPoint of …
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tesselation.hpp
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16.0 KB
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f07455
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15 years
|
FrederikHeber |
FIX: Tesselation::FindStartingTriangle() returns false when no …
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tesselationhelpers.cpp
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41.2 KB
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423c7b
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15 years
|
FrederikHeber |
Changed verbosity of "sum of angle"-warning in …
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tesselationhelpers.hpp
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3.8 KB
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ff4611
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16 years
|
FrederikHeber |
Attempt to fix the embedding.
Basically it would be working, but …
|
|
triangleintersectionlist.cpp
|
6.1 KB
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7d1633
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15 years
|
FrederikHeber |
Made some remaining cout's "info Log() << Verbose(.)"'s ...
- changes …
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triangleintersectionlist.hpp
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1.6 KB
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f7b476
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15 years
|
FrederikHeber |
New class TriangleIntersection List and (hopefully) final fix of …
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valence.db
|
1.5 KB
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e08f45
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17 years
|
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
|
|
vector.cpp
|
40.3 KB
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1f2e46
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15 years
|
FrederikHeber |
Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
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vector.hpp
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4.1 KB
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c0c33f
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15 years
|
FrederikHeber |
Added Vector Copy constructors, Vector::GetDistanceVectorToPlane() and …
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verbose.cpp
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2.5 KB
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ad98d4
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15 years
|
FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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verbose.hpp
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1.4 KB
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ad98d4
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15 years
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FrederikHeber |
FIX: errorLogger now has absolute verbosity (i.e. CRITIAL is whatever …
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version.h
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98 bytes
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0af58f
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16 years
|
FrederikHeber |
Fixed versioning.
- FIX: version.h was falsely excluded in .gitignore …
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World.cpp
|
1.3 KB
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e34098
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15 years
|
FrederikHeber |
FIX: string instead of string.h was included for strcpy()
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World.hpp
|
772 bytes
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a83171
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15 years
|
FrederikHeber |
Default molecule name can be set via command line, BUGFIX: …
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