Patent ID: 6125235
Filing Date: 2000-09-26
Classification: G16B,G16C

Abstract:
A computer-assisted method for generating a representation of the three dimensional structure of a molecule, said representation being an n-dimensional vector of structural parameters X[q, r]=(X.sub.l [q, r], X.sub.2 [q, r], . . . X.sub.n [q, r]).sup.T, at an associated pair of index integers q and r, n being an integer, X.sub.l [q, r] being a structural parameter, said X[q, r] having a statistical uncertainty, and a covariance matrix P.sub.X [q, r] representative of said statistical uncertainty of said vector of structural parameters, comprising the steps of:A. providing m sets of observed data, m being an integer, each of said sets of observed data including a plurality of observed data elements, each of said observed data elements being relatable to at least one of said structural parameters and having an associated observation noise;B. providing a first analytical model g.sub.q, r, (X[q, r]), where g.sub.q, r (X[q, r]) defines one or more mathematical expressions representative of the relationship of each observed data element to one or more of said structural parameters X.sub.i [q, r], and g.sub.q, r (X[q, r]) is representative of an analytical vector Y.sub.q, r.sup.calc (X[q, r]);C. generating an updated estimate of said structural parameters having an updated statistical uncertainty, and generating a corresponding updated covariance, representative of said updated statistical uncertainty of said updated structural parameters, by filtering said observed data elements with a non-linear recursive filter utilizing said first analytical model g.sub.q, r (X[q, r]), said updated estimate of said structural parameters being representative of the three dimensional structure of said molecule.