-
- Downloads
There was an error fetching the commit references. Please try again later.
Using link cells in multicolvars that work like COORDINATIONNUMBERS
I have made a small change to SwitchingFunction so that you can get the value of the cutoff from the tolerance. Have also added a regtest to check if link cells work correctly
Showing
- regtest/crystallization/rt-q6-subset/deriv3.reference 384 additions, 576 deletionsregtest/crystallization/rt-q6-subset/deriv3.reference
- regtest/multicolvar/rt-link/Makefile 1 addition, 0 deletionsregtest/multicolvar/rt-link/Makefile
- regtest/multicolvar/rt-link/config 1 addition, 0 deletionsregtest/multicolvar/rt-link/config
- regtest/multicolvar/rt-link/logfile.reference 3375 additions, 0 deletionsregtest/multicolvar/rt-link/logfile.reference
- regtest/multicolvar/rt-link/main.cpp 133 additions, 0 deletionsregtest/multicolvar/rt-link/main.cpp
- src/crystallization/OrientationSphere.cpp 2 additions, 2 deletionssrc/crystallization/OrientationSphere.cpp
- src/crystallization/Steinhardt.cpp 4 additions, 4 deletionssrc/crystallization/Steinhardt.cpp
- src/crystallization/VectorMultiColvar.h 2 additions, 2 deletionssrc/crystallization/VectorMultiColvar.h
- src/multicolvar/CoordinationNumbers.cpp 2 additions, 2 deletionssrc/multicolvar/CoordinationNumbers.cpp
- src/multicolvar/LocalAverage.cpp 1 addition, 3 deletionssrc/multicolvar/LocalAverage.cpp
- src/multicolvar/MultiColvar.cpp 26 additions, 13 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvar.h 15 additions, 22 deletionssrc/multicolvar/MultiColvar.h
- src/multicolvar/MultiColvarBase.cpp 35 additions, 38 deletionssrc/multicolvar/MultiColvarBase.cpp
- src/multicolvar/MultiColvarBase.h 11 additions, 19 deletionssrc/multicolvar/MultiColvarBase.h
- src/multicolvar/MultiColvarFunction.cpp 21 additions, 15 deletionssrc/multicolvar/MultiColvarFunction.cpp
- src/multicolvar/MultiColvarFunction.h 13 additions, 5 deletionssrc/multicolvar/MultiColvarFunction.h
- src/tools/LinkCells.cpp 138 additions, 0 deletionssrc/tools/LinkCells.cpp
- src/tools/LinkCells.h 74 additions, 0 deletionssrc/tools/LinkCells.h
- src/tools/SwitchingFunction.cpp 20 additions, 0 deletionssrc/tools/SwitchingFunction.cpp
- src/tools/SwitchingFunction.h 2 additions, 0 deletionssrc/tools/SwitchingFunction.h
Loading
Please register or sign in to comment