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datgnom extremely slow on .abs data generated by crysol #1939

Open plmnnk opened 1 week ago

plmnnk commented 1 week ago

Run crysol on any model. Then run datgnom on the .abs file:

$ datgnom --rg 98.3 ell-1.abs -o ell-1.out

datgnom repeatedly prints this every few seconds:

S14BFRI --E- X is not in the range (0.0,1.0). S14BFRI --E- X is not in the range (0.0,1.0). S14BFRI --E- X is not in the range (0.0,1.0). S14BFRI --E- X is not in the range (0.0,1.0). S14BFRI --E- X is not in the range (0.0,1.0). ERREST ---W- Nonrandom residuals after smoothing! Relative errors of 3 percent are assigned

It eventually finishes after a minute or two and writes the output file. But if I add 1% errors, it finishes almost instantly (same output)!

There's a similar problem with gnom but the errors mentioned above are printed only twice and gnom finishes after "only" 15 seconds or so (with the error column it finishes instantly).

Tested with ATSAS 4.0.0-2-20240612 (a7c42a3) on Windows. For input data, see my email from 2023-07-25.

franke-biosaxs commented 1 week ago

Hi Al. There is a known issue there with some legacy code in the employed statistical test deep down in the code. In some cases leading to an (almost) infinite loop. It does finish, but takes ages. As you observed.