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Exponential Modelling

The set of equations can be solved for by the Newton Raphson method. Some initial estimate is iteratively improved according to the formula

where H is the Hessian matrix of the constraint equations:

In the case of the maximum entropy equations (11), (12) and (14), this matrix is given by equation (16), i.e.

 

where are the Fourier coefficients of , which is calculated as in (12):

Since for large M, the first term in equation (22) will tend to dominate. In this case, the matrix reduces to the Karle-Hauptman matrix of the current estimate of the probability density. The inverse of the Hessian will then be approximately the Karle-Hauptman matrix of the reciprocal of the estimated probability density (appendix A). Thus we can write

 

where is the Karle-Hauptman matrix of , the vector of coefficients of the inverse density:

Expanding equation (24) for individual terms, we get:

In the case where the constraint equations are contain the values of a subset of the complex structure factors, the coefficients . In this case the solution of the maximum-entropy equations by exponential modelling is performed as follows:

      

Note that Fourier transforms are present in equations (26)-(31). In equations (26) and (29) where the summation is performed in reciprocal space, only those terms for which reflections are constrained are included.

If other linear constraints are imposed upon the probability density, then the summations can no longer be performed by Fourier transform and the additional constraints must be included by direct summation. The Hessian matrix must also be suitably modified.

Bricogne notes that the algorithm is unstable, with the division in (30) leading to a rapidly increasing dynamic range in . He suggests that shifts should be applied to along two directions; one given by to satisfy the constraints, and the other by to oppose the buildup of contrast in (Bricogne, 1990). This scheme convergences in 10-20 cycles.



next up previous
Next: Properties of the Up: Statistical Phasing: Contents Previous: Properties of U(ME)



Kevin Cowtan
Tue Oct 10 11:35:15 BST 1995