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../
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Actions
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01d28a
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15 years
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Till Crueger |
Added templates that allow arbitrary calculations on atoms to be …
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Descriptors
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a5471c
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15 years
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Till Crueger |
Added iterator structure that allows iterating over selected atoms in …
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Legacy
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181488
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16 years
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Till Crueger |
Added a directory to quarantine files that should be completely …
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Menu
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1f137d
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16 years
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Till Crueger |
Transitioned EditMoleculesMenu to new menu structure
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Patterns
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b9f422
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16 years
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Till Crueger |
Made the Observer RAII-Pattern more secure.
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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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UIElements
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181488
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16 years
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Till Crueger |
Added a directory to quarantine files that should be completely …
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unittests
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01d28a
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15 years
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Till Crueger |
Added templates that allow arbitrary calculations on atoms to be …
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Views
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da09909
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16 years
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Till Crueger |
Improved documentation for menu framework.
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analysis_bonds.cpp
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2.4 KB
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e462b3
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16 years
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FrederikHeber |
Two new bond analysis functions.
- GetMaxMinMeanBondCount() - …
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analysis_bonds.hpp
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820 bytes
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e462b3
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16 years
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FrederikHeber |
Two new bond analysis functions.
- GetMaxMinMeanBondCount() - …
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analysis_correlation.cpp
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18.9 KB
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1c7aed
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16 years
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FrederikHeber |
Output....Correlation() don't prepend header line with '#', BinData() …
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analysis_correlation.hpp
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5.2 KB
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1c7aed
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16 years
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FrederikHeber |
Output....Correlation() don't prepend header line with '#', BinData() …
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analyzer.cpp
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33.7 KB
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e6fe8a
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16 years
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FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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atom.cpp
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8.7 KB
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d2d8f5
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16 years
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Till Crueger |
Made all atoms register themselves with the world upon creation
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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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5.4 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_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
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FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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atom_graphnode.cpp
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1.0 KB
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418117a
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16 years
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FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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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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620 bytes
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d2d8f5
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16 years
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Till Crueger |
Made all atoms register themselves with the world upon creation
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atom_particleinfo.hpp
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902 bytes
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323177
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16 years
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Till Crueger |
Rebuilt AtomDescriptors using PIMPL-Idiom and added unittest for …
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atom_trajectoryparticle.cpp
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9.7 KB
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418117a
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16 years
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FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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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
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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
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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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418117a
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16 years
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FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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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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5.7 KB
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478683
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16 years
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FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
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bondgraph.hpp
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1.4 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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boundary.cpp
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50.1 KB
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14c0f0
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16 years
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FrederikHeber |
FIX: FillBoxWithMolecule() - seed of random number generator was not …
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boundary.hpp
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2.8 KB
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1aa2a5
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16 years
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FrederikHeber |
FillBoxWithMolecule now allows boundary between filler molecules and …
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builder.cpp
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98.1 KB
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b53a7e
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15 years
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Till Crueger |
Added a special class of Actions that take some time.
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config.cpp
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104.0 KB
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e6fe8a
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16 years
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FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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config.hpp
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4.5 KB
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538744
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16 years
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Till Crueger |
Moved saveConfig method from oldmenu to a method inside config class
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datacreator.cpp
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35.6 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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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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5.0 KB
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7cb300
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16 years
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FrederikHeber |
Changed formating of menus and added protection to keep MenuItems from …
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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
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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ellipsoid.cpp
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16.6 KB
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418117a
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16 years
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FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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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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7d1ad9
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16 years
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FrederikHeber |
bugfix to errorLogger and some error verbosity changes.
- BUGFIX: …
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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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3.7 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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graph.hpp
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2.9 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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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
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FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
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gslvector.cpp
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3.6 KB
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7b991d
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16 years
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FrederikHeber |
FIX - GSLVector::Set() return value was double instead of void.
…
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gslvector.hpp
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1.1 KB
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70e11d
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16 years
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FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
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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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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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helpers.hpp
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5.1 KB
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b53a7e
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15 years
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Till Crueger |
Added a special class of Actions that take some time.
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info.cpp
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693 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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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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11.4 KB
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e6fe8a
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16 years
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FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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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
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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
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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
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FrederikHeber |
Inclusion of config.h was missing.
This caused a bug with GSL's …
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linkedcell.cpp
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8.9 KB
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418117a
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16 years
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FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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linkedcell.hpp
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2.1 KB
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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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lists.hpp
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3.7 KB
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872b51
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16 years
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FrederikHeber |
Huge refactoring: molecule::ListOfBondsPerAtom and …
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log.cpp
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689 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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log.hpp
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272 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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logger.cpp
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1.7 KB
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548cbf
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16 years
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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
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Saskia Metzler |
Ticket 43 Create a logging class
The verbosity level can now be …
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Makefile.am
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5.3 KB
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5d4edf
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15 years
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Till Crueger |
Added a class that allows constructing Processes that have a result
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memoryallocator.hpp
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4.1 KB
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2c69a9
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16 years
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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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2c69a9
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16 years
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FrederikHeber |
cstdlib header was missing, necessary for free, malloc and calloc
…
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memoryusageobserver.hpp
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1.3 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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molecule.cpp
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44.8 KB
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8501eb
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16 years
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Till Crueger |
Changed all observed places to new observer structure
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molecule.hpp
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20.8 KB
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f1ef9cc
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16 years
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Till Crueger |
Added simple way to retrieve formula of a molecule using caching
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molecule_dynamics.cpp
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34.6 KB
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00b5802
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16 years
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FrederikHeber |
BUGFIX - molecule::MinimiseConstrainedPotential() OldPotential was …
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molecule_fragmentation.cpp
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76.3 KB
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e6fe8a
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16 years
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FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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molecule_geometry.cpp
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17.6 KB
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f78203
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16 years
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FrederikHeber |
Smaller fixes.
- analysis_correlation.cpp: Info objects created at …
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molecule_graph.cpp
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60.6 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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molecule_pointcloud.cpp
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2.1 KB
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ff4611
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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
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FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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moleculelist.cpp
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46.5 KB
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8501eb
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16 years
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Till Crueger |
Changed all observed places to new observer structure
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orbitals.db
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442 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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parser.cpp
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47.0 KB
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478683
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16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
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parser.hpp
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4.8 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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periodentafel.cpp
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9.9 KB
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e6fe8a
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16 years
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FrederikHeber |
cstring header was missing in files, supplying definition of strlen, …
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periodentafel.hpp
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1.4 KB
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069034
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16 years
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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
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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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8.0 KB
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418117a
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16 years
|
FrederikHeber |
Verbosity corrected for ERROR and WARNING
- present ERROR and WARNING …
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tesselation.cpp
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210.5 KB
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478683
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16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
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tesselation.hpp
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15.0 KB
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478683
|
16 years
|
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
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tesselationhelpers.cpp
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40.4 KB
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49d3e1e
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16 years
|
FrederikHeber |
Small fixes to make checks working again.
- Tesselations tests 13 and …
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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 …
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valence.db
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1.5 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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vector.cpp
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38.9 KB
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dbd19f
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16 years
|
Till Crueger |
Added possibility to query doubles and vectors using dialogs.
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vector.hpp
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4.0 KB
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dbd19f
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16 years
|
Till Crueger |
Added possibility to query doubles and vectors using dialogs.
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verbose.cpp
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2.2 KB
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edf611
|
16 years
|
FrederikHeber |
New Info class that contains a global verbosity level, increased per …
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verbose.hpp
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1.4 KB
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548cbf
|
16 years
|
FrederikHeber |
BUGFIX: Output is again indented, errorLogger prefixes according to …
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version.h
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98 bytes
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0af58f
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16 years
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FrederikHeber |
Fixed versioning.
- FIX: version.h was falsely excluded in .gitignore …
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World.cpp
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5.5 KB
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9ef76a
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15 years
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Till Crueger |
Added a mechanism that allows the world to track changes done by the …
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World.hpp
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3.7 KB
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01d28a
|
15 years
|
Till Crueger |
Added templates that allow arbitrary calculations on atoms to be …
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World_calculations.hpp
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437 bytes
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01d28a
|
15 years
|
Till Crueger |
Added templates that allow arbitrary calculations on atoms to be …
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