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Improved alpha helix axis fitting.
Initial guess for the axis has been changed in CoordFrame::FitCylinder. This is more stable for short helices. Convergence of the fitting in Vec3List::FitCylinder has been improved. Axes output by AnalyzeAlphaHelixAxis are now oriented (pointing to the end of the helix)
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- modules/geom/src/composite3_op.cc 31 additions, 5 deletionsmodules/geom/src/composite3_op.cc
- modules/geom/src/vec3.hh 1 addition, 1 deletionmodules/geom/src/vec3.hh
- modules/mol/alg/src/trajectory_analysis.cc 8 additions, 1 deletionmodules/mol/alg/src/trajectory_analysis.cc
- modules/mol/base/src/coord_frame.cc 19 additions, 2 deletionsmodules/mol/base/src/coord_frame.cc
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