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iterative superposition
After an initial superposition, subsets get built using a distance threshold. These subsets get superposed iteratively until a maximum number of iterations is reached or the transformation matrix between two superposition steps converges to the identity matrix. This procedure usually converges to the largest group of superposable atoms and is usefull for flexible domains. An example is the superposition of 1AKE and 4AKE.
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- modules/gui/pymod/dng/menu.py 12 additions, 2 deletionsmodules/gui/pymod/dng/menu.py
- modules/gui/pymod/dng/superpositiondialog.py 50 additions, 1 deletionmodules/gui/pymod/dng/superpositiondialog.py
- modules/mol/alg/pymod/export_svd_superpose.cc 3 additions, 0 deletionsmodules/mol/alg/pymod/export_svd_superpose.cc
- modules/mol/alg/pymod/superpose.py 5 additions, 2 deletionsmodules/mol/alg/pymod/superpose.py
- modules/mol/alg/src/svd_superpose.cc 223 additions, 14 deletionsmodules/mol/alg/src/svd_superpose.cc
- modules/mol/alg/src/svd_superpose.hh 11 additions, 7 deletionsmodules/mol/alg/src/svd_superpose.hh
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