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Next: Evaluation of the gradients Up: Efficient calculation of gradients Previous: The reduction of series

Generalized uses of the algorithm

What was not clear in Agarwal's original paper was that this computational short cut can be used in many cases other than the evaluation of (9). If the derivation is carried out for the general case we discover that the identity (30)-(33) holds whenever tex2html_wrap_inline2188 is a symmetric function.

  eqnarray510

eqnarray524

eqnarray537

  eqnarray550

We can use (30)-(33) to speed up the calculation of the gradient of almost any function involving structure factors.

Let us develop an example. Suppose that we wish to minimize not the usual function of the X-ray data (8), but the negative of the correlation coefficient tex2html_wrap_inline2190 between the observed and calculated structure factors, which can be cast as in (35), where the bar indicates the mean value.

  eqnarray569

The gradient is given by

eqnarray587

where n is the number of structure factors included. To calculate this gradient we need a number of means and three complicated summations, (37), (38) and (39):

  equation629

  equation636

  equation644

From the generalized derivation we can see that these three quantities can be calculated from the same convolution, and, in fact, with the same program as the original calculation but substituting the three transformations given in (40)-(42):

  equation655

  equation661

  equation668

Therefore with three FFT's we can calculate the required gradient of the correlation coefficient.

This particular function has not been implemented in TNT. To do so would only require the creation of the code to calculate the means, the coefficients for the transformations, and a program which would combine the means with the results of the convolutions to produce the final gradient. To perform refinement a program would have to be written to calculate r' for any given model. None of these programming tasks is difficult.


next up previous
Next: Evaluation of the gradients Up: Efficient calculation of gradients Previous: The reduction of series

Dale Edwin Tronrud
Thu Jan 22 14:07:35 PST 1998