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This is made via a series of Monte-Carlo simulations. The standard deviations in the p r function as well as in the radius of gyration and zero-angle intensity are evaluated.
The random sequence is initiated by the four-digit value of current time min:sec , so that slightly different values of error estimates are obtained on exactly the same data set the number of Monte-Carlo generations is Note: the Monte-Carlo routines were rewritten for the versions E3.
Graphic routines in the program use MS-Fortran 5. On UNIX machines, a possibility exists to use the public domain Gnuplot graphic package. It is used not as a separate interactive program, but as a graphic library.
To use Gnuplot version of GNOM, Gnuplot version 3. After the job is finished, the user is asked whether to run the program again parameter NEXTJOB.
Answering No stops the program. Yes means new job. Same means that the new data set will be calculated under the same conditions as the previous one with the same integral kernel.
Answering a question mark? Runtime output format is identical to format of output file. It contains first alpha search history, then regularized curve, and finally P r distribution.
This chapter has arisen as a result of practical applications of GNOM and is based mainly on the typical user questions.
GNOM is intended to be as user-friendly as possible, that is, it normally runs OK using the default answers. In particular, default value of the number of real space points is highly recommended to use.
The units in real and reciprocal space must be reciprocal to each other. If you want particle sizes in miles, the input file has to contain momentum transfer in reciprocal miles.
The units of the parameters describing beam divergency should be the same as for the momentum transfer. All the weighting functions are normalized so that the desmeared curve is on the same scale as the smeared one.
This does not mean that the program works only for this wavelength, because the wavelength information is already contained in the s -units.
One more thing about the wavelength effects: in X-ray experiments with the conventional sources X-ray tubes they are normally negligible.
The rectangular slit geometry assumed for the 1D-detectors is normally a good approximation for practical applications.
It is valid, of course, both for linear multi-channel detectors and single channel moving detectors. Note that the slit-height function, if non-symmetric, can be symmetrized, because of the properties of the slit-smearing integral.
Asymmetries in the slit-width function, if exist, can be neglected, as the slit-width effects are normally small.
The case of "infinitely long slit" can be covered, e. For a more detailed description of the smearing effects see, e.
Ref  , Ch. This means that the first data point is beyond the first sampling point and the information content may be not sufficient to obtain a reliable solution.
However, the warning does not prevent the program from continuing. Default settings of the EXPERT parameters are also valid for the most of normal systems.
However, in some cases it is advisable to change the default set in order to ensure reliable automatic search of ALPHA. Typical examples are:.
The program may fail to evaluate the constant for the second run in the trivial case with no smearing because of poor stability of the design matrix in this case.
The users are kindly asked to correct the value manually. If the total estimate is monotonous in this range, the warning is printed.
In such cases the user can perform manual search, or restart the maximization from the current point. If the solution found by the program is by far not acceptable, this just means that the maximization procedure golden section search in logarithmic ALPHA scale is trapped by a local minimum.
One can restart the maximization from an ALPHA in a plausible range. Another reason of getting a non-acceptable solution could be a non-consistency of the data and the assumptions.
In this case the user will get the warning about AN1 and, normally, rather low value of the maximum estimate. If these conditions are not applied, non-zero P r 's can exist at the ends of the real space interval.
If you do not know D max , it is better first not to fix P RMAX , because this value will help to judge whether the chosen interval is correct if, for example, RMAX is too small, P r is systematically higher than zero in the vicinity of RMAX.
Input file parameter INPUT1 is a sequential ASCII file containing the experimental data. The first line is always treated as a problem title comment.
Then the program searches for the first data line. Valid data lines should contain momentum transfer, non-zero intensity, and, optionally, standard deviation in a free format that is, separated by blanks or commas.
After this all valid lines are treated as data; invalid line or end-of-file are considered as the end of the input stream.
The maximum number of data points is This way to read data is rather flexible, allowing to skip additional headers and to use the data with or without the standard deviations.
With modern devices one can measure lots of data points with tiny angular step. This is not always good, and sometimes might become harmful when using indirect methods, because each angular point gives rise to a separate equation, which are, in fact, linearly dependent.
To optimize the performance, GNOM joins neighbouring data points when it finds the number of points to be unreasonably high. The program can handle simultaneously two data sets corresponding to the same sample but recorded with different conditions see below.
The second input file parameter INPUT2 should have the same structure. Default answer to the question ' Input file name, second run ' is no second run.
If some standard deviations or all of them are not specified, negative or equal to zero, the user will be prompted for their estimation parameter DEVIAT.
A positive number means constant relative deviation per point. If the user enters zero default answer , the program will estimate the errors automatically with the help of a polynomial smoothing procedure.
Giving 3 means that for each point with a non-positive standard deviation a relative deviation 0. Some or all of the parameters used by the program can be specified in the configuration file named ' gnom.
The first line of the file is always treated as a comment. The structure of a valid information line is shown below:.
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