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Fixes to neighbor lists in ActionWithVessel
ActionWithVessel is calculating sums. For many of the quantities ActionWithVessl calculates (e.g. less_than, more_than, coordination numbers ) each of the terms in the sum is a number between zero and one. A reasonable way to implement the neighbor list is to ignore terms less than a small number (TOL) at every step. On neighbor list update steps we recalculate all the contributions to the sums. Anything less than NL_TOL (a number less than TOL) can safely be ignored until the next neighbor list update step. For complex variables (e.g. q6) a considerable speedup can be acchieved just by setting the value of TOL. However, for variables such as coordinationnumbers, where calculating all the distances is the most expensive part of the calculation, the neighbor list and a TOL value are required to get the code to run fast
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- regtest/rt45/colvar.reference 5 additions, 5 deletionsregtest/rt45/colvar.reference
- regtest/rt45/derivatives.reference 960 additions, 960 deletionsregtest/rt45/derivatives.reference
- src/multicolvar/ActionVolume.cpp 39 additions, 10 deletionssrc/multicolvar/ActionVolume.cpp
- src/multicolvar/ActionVolume.h 6 additions, 1 deletionsrc/multicolvar/ActionVolume.h
- src/multicolvar/CoordinationNumbers.cpp 2 additions, 2 deletionssrc/multicolvar/CoordinationNumbers.cpp
- src/multicolvar/DHEnergy.cpp 3 additions, 3 deletionssrc/multicolvar/DHEnergy.cpp
- src/multicolvar/MultiColvar.cpp 15 additions, 12 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvar.h 8 additions, 15 deletionssrc/multicolvar/MultiColvar.h
- src/multicolvar/MultiColvarFunction.cpp 8 additions, 9 deletionssrc/multicolvar/MultiColvarFunction.cpp
- src/multicolvar/MultiColvarFunction.h 6 additions, 13 deletionssrc/multicolvar/MultiColvarFunction.h
- src/vesselbase/ActionWithVessel.cpp 27 additions, 11 deletionssrc/vesselbase/ActionWithVessel.cpp
- src/vesselbase/ActionWithVessel.h 26 additions, 4 deletionssrc/vesselbase/ActionWithVessel.h
- src/vesselbase/Between.cpp 9 additions, 11 deletionssrc/vesselbase/Between.cpp
- src/vesselbase/BridgeVessel.cpp 5 additions, 4 deletionssrc/vesselbase/BridgeVessel.cpp
- src/vesselbase/FunctionVessel.h 10 additions, 3 deletionssrc/vesselbase/FunctionVessel.h
- src/vesselbase/LessThan.cpp 8 additions, 5 deletionssrc/vesselbase/LessThan.cpp
- src/vesselbase/Mean.cpp 9 additions, 8 deletionssrc/vesselbase/Mean.cpp
- src/vesselbase/Min.cpp 5 additions, 7 deletionssrc/vesselbase/Min.cpp
- src/vesselbase/MoreThan.cpp 8 additions, 5 deletionssrc/vesselbase/MoreThan.cpp
- src/vesselbase/Sum.cpp 4 additions, 4 deletionssrc/vesselbase/Sum.cpp
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