[sdpd] McMaille slight update

[Armel Le Bail <alb...@cristal.org>]

Hello,

As suggested by Bob Von Dreele, McMaille can cope now not only
with 2-theta values but also with d(A) values. The test for identification
of 2-theta or d(A) values is made by the difference between the second
and the first values. So, be careful to have a list of increasing values
for 2-theta and decreasing for d(A) values. Even if you use d values,
you are requested to choose a wavelength (because McMaille intrinsically
works on 2-theta values, it will change your d into 2-theta according to
that wavelength).

The strategy adopted for indexing large cells by Bob (proteins...) is:
- if using 2-theta values as peak positions, do not change them but divide
the wavelength by 10, so that the cell parameters proposed by McMaille
will be divided by 10 as well.
- if providing d(A) values as peak positions, divide them by 10 and choose
a wavelength very short (0.06-0.15 A). So that the cell parameters provided
by McMaille will have to be multiplied simply by 10 in order to recover the
true parameters.

Good luck with McMaille !
Download the modified version at http://www.cristal.org/ftp/McMaille-v3.zip
Website detailing updates at : http://www.cristal.org/McMaille/

Armel


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