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Change in the workflow
Now all operations to retrieve atoms and to apply forces are done by the ActionAtomistic class. This implies transfering a bit of the complexity in Atoms to ActionAtomistic, which is good. Also, it forces to follow a simpler scheme, where each ActionAtomistic is requiring a single list of atoms. The advantage is that atoms are retrieved in usual Action order (input file), so that it is easier to follow what the code is doing. This also opens the way to Actions that can modify the stored atomic positions for subsequent Actions.
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- src/ActionAtomistic.cpp 27 additions, 16 deletionssrc/ActionAtomistic.cpp
- src/ActionAtomistic.h 7 additions, 3 deletionssrc/ActionAtomistic.h
- src/Atoms.cpp 16 additions, 64 deletionssrc/Atoms.cpp
- src/Atoms.h 5 additions, 44 deletionssrc/Atoms.h
- src/PlumedMain.cpp 5 additions, 5 deletionssrc/PlumedMain.cpp
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