FDSCALE - Scaling and merging of LSQINT output files
FDSCALE scales LSQINT intensity output files either by comparing common reflections or by comparing the total intensities in resolution shells. Merging of the data is optional. If scaling using more than one resolution bin, a relative temperature factor is also fitted although this is unstable with low resolution data.
Input files are of the type output by LSQINT for indexed intensity measurements, these are ASCII and the columns have the following meanings,
H,K,L,Reciprocal space radius,Multiplicity,Intensity,Estimated standard deviation
The output file has the same format.
Keyworded input can be either upper or lower case. Only the first four characters of the keyword are required (and read). When values are input, they can take integer, real or exponent fields. Comments are signalled by ! and can occur anywhere on a line. Up to five continuation lines are allowed using & at the end of the current line. Lines must be less than 132 characters. Descriptions of the keywords recognised by FDSCALE are given below.
(Sub-keywords are indented on the line following the main keyword)
SUMS - the scaling will be done by comparing intensities summed in resolution bins. each file is scaled to the first file independently i.e. log(In) = B(d*^2)/2 + log(I1) + Kn.
COMMon - the scaling will be done by comparing common reflections. One scale factor is fitted using all files i.e.
log(In) = (m-n)log(k) + log(Im).
RSYM - an Rsym will be calculated before scaling.
FILEs - the program will then prompt for input filenames. If the data is to be scaled as for a pack of three films using COMM, the file names should be in order e.g. A,B,C.
(Maximum number of files = 20)
BINS - one value to follow, the number of resolution bins for use with SUMS (default BINS 1, maximum = 20)
RESOlution - two values to follow, the minimum and maximum resolution limits in reciprocal angstroms.
(defaults to zero and the maximum resolution of the data)
SIGMa - signals input of cutoff criteria for scaling and output on the ratios I/SIGMA(I)
SCALe - one value to follow, the lowest ratio for reflections to be used in the scaling calculation
OUTPut - one value to follow, the lowest ratio for reflections to be written to the output file.
(defaults SIGMA SCALE 3.0 OUTPUT 1.5)
MERGe - forces the data to be merged, the program will then prompt for the output filename
RUN - start processing