diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index 9d128af1e1823abfb7da4e2f384b60543a31102c..32bd3dd54897266ccff8b3f4d9b5192288c49a93 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -4,7 +4,7 @@ .. module:: ost.mol.alg :synopsis: Algorithms operating on molecular structures -.. function:: LocalDistTest(model, reference, tolerance, radius) +.. function:: LocalDistTest(model, reference, tolerance, radius, local_ldt_property_string="") This function calculates the agreement of local contacts between the model and the reference structure. The overlap is a number between zero and one, where @@ -23,8 +23,11 @@ possible solutions to the fixed atoms, that is, everything that is not ambigous is calculated. The solution that gives higher overlap is then used to calculate the actual overlap score. - + If a string is passed as last parameter, the function computes the overlap score for + each residue and saves it as a float property in the ResidueHandle, with the passed string + as property name + .. function:: SuperposeFrames(frames, sel, from=0, to=-1, ref=-1) This function superposes the frames of the given coord group and returns them