LANL Home  |  Phone

Sample scripts for SOLVE

Choose one of the following sample control files, edit it to match your data (you may need to check on data formats), and run SOLVE with it. You can watch SOLVE run by looking at the end of the "solve.status" with "tail -30f solve.status". This file will tell you where to look if something got typed in wrong and it will keep you informed about the structure determination as it goes.

If you want to change some parameters that are not listed in this file you should have a look at the list of keywords for SOLVE automated operation.

Each control file also comes with a script you can use to generate a dummy dataset and an output solve.prt file that will be similar to the one you should get if you run the control file on the dummy dataset. (Note: it won't necessarily be identical, because slight differences between machines can lead to somewhat different output files. The overall answers are usually about the same, though. The files here were generated on a DEC alpha.) You can use these to make sure everything is working properly.

Note in particular the keywords

ADDSOLVE and ANALYZE_SOLVE. Note also if you know some of your sites at the beginning you can tell SOLVE to use them:

Single datasets

Command files for running SOLVE with...

Multiple datasets

If you have several types of datasets on the same crystal, then you can combine them into one pseudo-MIR dataset (see also the documentation on COMBINE). You can also analyze MAD data with more than one type of anomalous scatterer with this method. Edit these control files for combining datasets (Note: all these require version 1.10 or higher):


Operated by Los Alamos National Security, LLC for the U.S. Department of Energy's NNSA

Inside | © Copyright 2006 Los Alamos National Security, LLC All rights reserved | Disclaimer/Privacy | Web Contact