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Fixes for willard chandler surfaces
The original implementation I did of this was numerically unstable because a minimisation rather than a root finding algorithm was being used. In this new implementation I have also changed it so that you can specify an upper and lower bound in your search for a surface
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- regtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference 76 additions, 76 deletionsregtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference
- regtest/multicolvar/rt-wcsurface/surface.xyz.reference 13 additions, 13 deletionsregtest/multicolvar/rt-wcsurface/surface.xyz.reference
- src/multicolvar/WillardChandlerSurface.cpp 55 additions, 4 deletionssrc/multicolvar/WillardChandlerSurface.cpp
- src/tools/Brent1DRootSearch.h 116 additions, 0 deletionssrc/tools/Brent1DRootSearch.h
- src/tools/Grid.cpp 8 additions, 7 deletionssrc/tools/Grid.cpp
- src/tools/Grid.h 1 addition, 1 deletionsrc/tools/Grid.h
- src/tools/RootFindingBase.h 60 additions, 0 deletionssrc/tools/RootFindingBase.h
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