max number of restraints
Hi, I wonder if there is a way to change a max number of restraints in Artemis or Ifeffit. If you have more than 10 restraints in Artemis (which is possible to input in Artemis without a warning), the Ifeffit gives the following message in "ifeffit interaction buffer": *** feffit:: too many restraints restraint will be ignored: and ignores all restraints after the 10th in the Artemis list. Often, you need more than 10 restraints when fitting data for biological samples (e.g. bond length restraints etc.) Thanks Victor
On Tuesday 10 April 2007 18:07, Victor.Streltsov@csiro.au wrote:
Hi,
I wonder if there is a way to change a max number of restraints in Artemis or Ifeffit. If you have more than 10 restraints in Artemis (which is possible to input in Artemis without a warning), the Ifeffit gives the following message in "ifeffit interaction buffer": *** feffit:: too many restraints restraint will be ignored:
and ignores all restraints after the 10th in the Artemis list.
Often, you need more than 10 restraints when fitting data for biological samples (e.g. bond length restraints etc.)
The number of restraints is a compiled-in limit in Ifeffit. The only way I can suggest to increase the number is by setting the parameter "max_restraint" to something larger in src/lib/consts.h in the ifeffit source code and then recompile Ifeffit. That's not very difficult on a linux machine and will require rebuilding my codes afterwards to compile the ifeffit wrapper against the new ifeffit library. B P.S. If you know how to compile the codes on a Windows machine, please contact me off the mailing list. I have a question about compilers for Windows. -- Bruce Ravel ---------------------------------------------- bravel@anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
Hi Victor, As Bruce said, the limit of 10 restraints is compiled-in. It could certainly be increased. But I'm impressed that you have more than 10 independent restraints to impose! Depending on the nature of your restraints, it might be possible to combine some of them. That is, using one restraint of restraint_sum = (restraint1) + (restraint2) + (restraint3) (where each restraint might be an elaborate calculation) is only different from using three restraints if the three restraints are strongly anti-correlated, so that they compete against one another. If you're restraining different bond lengths, some of them probably can be combined. It's definitely better, and more elegant, to use multiple restraints, but I think the mathematical distinction may be pretty small. --Matt
participants (3)
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Bruce Ravel -
Matt Newville -
Victor.Streltsov＠csiro.au