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Added SMAC collective variable
In doing so I fixed a number of bugs in the KernelFunctions class. The derivatives calculated by the evaluate function in this class were wrong. Tests still need to be done to check whether or not the derivatives are correct when non diagonal metrics are used.
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- regtest/crystallization/rt-smac/Makefile 1 addition, 0 deletionsregtest/crystallization/rt-smac/Makefile
- regtest/crystallization/rt-smac/colv.reference 12 additions, 0 deletionsregtest/crystallization/rt-smac/colv.reference
- regtest/crystallization/rt-smac/config 3 additions, 0 deletionsregtest/crystallization/rt-smac/config
- regtest/crystallization/rt-smac/deriv.reference 892 additions, 0 deletionsregtest/crystallization/rt-smac/deriv.reference
- regtest/crystallization/rt-smac/forgareth.xyz 204490 additions, 0 deletionsregtest/crystallization/rt-smac/forgareth.xyz
- regtest/crystallization/rt-smac/plumed.dat 342 additions, 0 deletionsregtest/crystallization/rt-smac/plumed.dat
- src/crystallization/SMAC.cpp 1 addition, 3 deletionssrc/crystallization/SMAC.cpp
- src/multicolvar/MultiColvar.cpp 10 additions, 8 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvarFunction.cpp 6 additions, 1 deletionsrc/multicolvar/MultiColvarFunction.cpp
- src/multicolvar/MultiColvarFunction.h 0 additions, 2 deletionssrc/multicolvar/MultiColvarFunction.h
- src/tools/KernelFunctions.cpp 15 additions, 9 deletionssrc/tools/KernelFunctions.cpp
- src/tools/KernelFunctions.h 2 additions, 0 deletionssrc/tools/KernelFunctions.h
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