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Changes to make multicolvar faster when dealing with coordination number like variables
The code now only adds derivatives for the quantities being accumulated when the values are greater than TOL. In addition, all derivative accumulation can now be done in vesselbase. (MergeDerivatives is still in MultiColvar but only because this makes it faster.) This makes it easier to add new object that inherit from ActionWithVessels. Lastly I split the two parts of apply in MultiColvar to remove code duplication.
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- regtest/rt22/derivatives2.reference 196 additions, 196 deletionsregtest/rt22/derivatives2.reference
- regtest/rt22/plumed.dat 1 addition, 3 deletionsregtest/rt22/plumed.dat
- src/core/ActionAtomistic.cpp 18 additions, 0 deletionssrc/core/ActionAtomistic.cpp
- src/core/ActionAtomistic.h 2 additions, 0 deletionssrc/core/ActionAtomistic.h
- src/multicolvar/ActionVolume.cpp 8 additions, 9 deletionssrc/multicolvar/ActionVolume.cpp
- src/multicolvar/ActionVolume.h 0 additions, 7 deletionssrc/multicolvar/ActionVolume.h
- src/multicolvar/MultiColvar.cpp 64 additions, 75 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvar.h 65 additions, 62 deletionssrc/multicolvar/MultiColvar.h
- src/multicolvar/MultiColvarFunction.cpp 7 additions, 10 deletionssrc/multicolvar/MultiColvarFunction.cpp
- src/multicolvar/MultiColvarFunction.h 1 addition, 10 deletionssrc/multicolvar/MultiColvarFunction.h
- src/multicolvar/StoreCentralAtomsVessel.cpp 2 additions, 2 deletionssrc/multicolvar/StoreCentralAtomsVessel.cpp
- src/vesselbase/ActionWithVessel.cpp 65 additions, 17 deletionssrc/vesselbase/ActionWithVessel.cpp
- src/vesselbase/ActionWithVessel.h 35 additions, 9 deletionssrc/vesselbase/ActionWithVessel.h
- src/vesselbase/BridgeVessel.cpp 6 additions, 1 deletionsrc/vesselbase/BridgeVessel.cpp
- src/vesselbase/Moments.cpp 2 additions, 2 deletionssrc/vesselbase/Moments.cpp
- src/vesselbase/StoreValuesVessel.cpp 24 additions, 11 deletionssrc/vesselbase/StoreValuesVessel.cpp
- src/vesselbase/StoreValuesVessel.h 8 additions, 2 deletionssrc/vesselbase/StoreValuesVessel.h
- src/vesselbase/Vessel.cpp 1 addition, 1 deletionsrc/vesselbase/Vessel.cpp
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