-
- Downloads
There was an error fetching the commit references. Please try again later.
Added dynamic lists for central atom derivatives
This should make the code a bit faster as we don't have to loop over all the atoms any more when using the position of a central atom. We only have to loop over the positions of atoms that have a central derivative (for most things 1 atom). Also changed DynamicList so we aren't doing lots of vector.push_backs
Showing
- src/multicolvar/ActionVolume.cpp 21 additions, 12 deletionssrc/multicolvar/ActionVolume.cpp
- src/multicolvar/MultiColvar.cpp 36 additions, 6 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvar.h 3 additions, 0 deletionssrc/multicolvar/MultiColvar.h
- src/multicolvar/StoreCentralAtomsVessel.cpp 27 additions, 18 deletionssrc/multicolvar/StoreCentralAtomsVessel.cpp
- src/multicolvar/StoreCentralAtomsVessel.h 4 additions, 2 deletionssrc/multicolvar/StoreCentralAtomsVessel.h
- src/tools/DynamicList.h 21 additions, 24 deletionssrc/tools/DynamicList.h
- src/vesselbase/Vessel.cpp 1 addition, 1 deletionsrc/vesselbase/Vessel.cpp
- src/vesselbase/Vessel.h 2 additions, 2 deletionssrc/vesselbase/Vessel.h
Loading
Please register or sign in to comment