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@800dc3
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15 years |
FrederikHeber |
Merge branch 'FixGeneralizeStoreAdjacencyToFile' into …
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@31ccb6
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15 years |
FrederikHeber |
molecule::StoreAdjacencyToFile() and molecule::StoreBondsToFile() now …
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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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@6d0fcaa
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16 years |
FrederikHeber |
Possibility to store all bonds to file added.
So far we only could …
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@478683
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16 years |
FrederikHeber |
GetDistanceToSurface() separated, filling now with water instead of …
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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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@cc9225
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16 years |
FrederikHeber |
Fixes and naming of final Tecplot output file is now molecule name.
- …
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@486aa5
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16 years |
FrederikHeber |
Added config::SavePDB() and config::SaveMPQC().
- note: for CODICE we …
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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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@c1b76e
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16 years |
FrederikHeber |
config::Load() refactored: Dissection into connected subgraphs -> …
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@df0520
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16 years |
FrederikHeber |
Small changes.
- VolumeOfConvexEnvelope() - setprecision corrected
- …
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@5f697c
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16 years |
FrederikHeber |
New class BondGraph.
- BondGraph parses a file containing bond …
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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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@55a71b
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16 years |
FrederikHeber |
analyzer.cpp and boundary.cpp refactored.
- ticket #39 is done with …
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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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@6b937bd
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16 years |
FrederikHeber |
Huge Refactoring: class atom split up into several inherited classes.
…
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@6e250f
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16 years |
FrederikHeber |
Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
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@872b51
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16 years |
FrederikHeber |
Huge refactoring: molecule::ListOfBondsPerAtom and …
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@b0ee98
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16 years |
FrederikHeber |
Refactored CreateAdjacencyList().
- new auxiliary functions: …
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@bee48d
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16 years |
FrederikHeber |
Renamed and rewritten CreateAdjacencyList2().
- rename …
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@ff9879
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16 years |
FrederikHeber |
First half of molecule_fragmentation.cpp refactoring.
- new template …
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@7c2f6b
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16 years |
FrederikHeber |
Complete refactoring of molecule_dynamics.cpp
- new small functions: …
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@104cf4
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16 years |
FrederikHeber |
First half of molecule_dynamics.cpp is refactored into smaller parts.
…
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@3efb4a
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16 years |
FrederikHeber |
Implementing templated iterators done for molecule.cpp
- new …
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@17b3a5c
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16 years |
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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@567b7f
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16 years |
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
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@8ffe32
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16 years |
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
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@f92d00
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16 years |
FrederikHeber |
class molecule implementation split up into six separate parts.
- …
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@dcbdf2
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16 years |
FrederikHeber |
New function atom::CorrectFactor() and atom::EqualsFather().
- are …
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