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Moved secondary structure variables out of multicolvar
Now all multicolvars can have a central atom position and can be used in multicolvar functions. This makes the code a bit clearer. Also secondarystructure variables are now faster as much copying of derivatives is removed.
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- src/multicolvar/Angles.cpp 6 additions, 0 deletionssrc/multicolvar/Angles.cpp
- src/multicolvar/Distances.cpp 7 additions, 0 deletionssrc/multicolvar/Distances.cpp
- src/multicolvar/MultiColvar.cpp 1 addition, 47 deletionssrc/multicolvar/MultiColvar.cpp
- src/multicolvar/MultiColvar.h 2 additions, 12 deletionssrc/multicolvar/MultiColvar.h
- src/secondarystructure/.gitignore 9 additions, 0 deletionssrc/secondarystructure/.gitignore
- src/secondarystructure/AlphaRMSD.cpp 1 addition, 1 deletionsrc/secondarystructure/AlphaRMSD.cpp
- src/secondarystructure/AntibetaRMSD.cpp 5 additions, 26 deletionssrc/secondarystructure/AntibetaRMSD.cpp
- src/secondarystructure/Makefile 4 additions, 0 deletionssrc/secondarystructure/Makefile
- src/secondarystructure/ParabetaRMSD.cpp 4 additions, 25 deletionssrc/secondarystructure/ParabetaRMSD.cpp
- src/secondarystructure/SecondaryStructureRMSD.cpp 293 additions, 0 deletionssrc/secondarystructure/SecondaryStructureRMSD.cpp
- src/secondarystructure/SecondaryStructureRMSD.h 118 additions, 0 deletionssrc/secondarystructure/SecondaryStructureRMSD.h
- src/secondarystructure/module.type 1 addition, 0 deletionssrc/secondarystructure/module.type
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