Index of /ftp/ccp4/6.3.0/ccp4-6.3.0/src/edstats

[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory   -  
[ ]AUTHORS 2012-07-16 18:16 37  
[TXT]COMPILE.html 2012-07-16 18:16 2.7K 
[TXT]COPYING 2012-07-16 18:16 781  
[TXT]ChangeLog 2012-07-16 18:16 6.2K 
[ ]MANIFEST 2012-07-16 18:16 156  
[TXT]Makefile 2012-07-16 18:16 1.1K 
[ ]Makefile.am 2012-07-16 18:16 306  
[TXT]Makefile.ifort 2012-07-16 18:16 1.1K 
[TXT]Makefile.in 2012-07-16 18:16 26K 
[TXT]aclocal.m4 2012-07-16 18:16 23K 
[DIR]build-aux/ 2012-07-16 18:16 -  
[TXT]configure 2012-07-16 18:16 121K 
[ ]configure.ac 2012-07-16 18:16 499  
[TXT]edstats.html 2012-07-16 18:16 36K 
[ ]edstats.pl 2012-07-16 18:16 8.2K 
[ ]get-residue-stats.pl 2012-07-16 18:16 738  
[TXT]mtzfix.f 2012-07-16 18:16 20K 
[TXT]mtzfix.html 2012-07-16 18:16 6.4K 
[ ]mtzinfo.f 2012-07-16 18:16 7.9K 
[TXT]mtzinfo.html 2012-07-16 18:16 2.9K 
[ ]pdb-edstats.out 2012-07-16 18:16 22K 
[ ]percent-rank.pl 2012-07-16 18:16 2.6K 
[DIR]src/ 2012-07-16 18:16 -  
CCP4 Program Suite

  1. Installing the programs

    2. After unpacking the supplied tar/bzip2 archive, move the executables mtzinfo, mtzfix, and edstats, and the Perl scripts edstats.pl, get-residue-stats.pl and percent-rank.pl to some directory in your PATH variable, typically ~/bin if you will be the only user, or somewhere on a networked disk if you want to allow access by other users in your network.

    The executables should run on all Linux & OSX systems.  Sorry, I don't have the set-up needed to make a Windows version; hopefully this will be created once this becomes part of the standard CCP4 distribution.

  2. Re-compiling the programs

    3. This step should not normally be necessary, but if it is (for example after patching the source code), please follow the instructions in COMPILE.html .

  3. Running the programs

    4. If you have used a previous version of edstats please see the ChangeLog for any changes that may affect scripts you have already set up.

    The easiest way to run the programs is to use the supplied Perl script edstats.pl which requires the CCP4 environment to have been set up in the usual way (tested with version 6.x).  For all default options use: 

    edstats.pl -hklin input.mtz -xyzin input.pdb >edstats.log
    where input.mtz & input.pdb are the outputs from the refinement (tested with Buster & Refmac only).  To see all the options, type the name of the script without arguments; also see the 'Input' and 'Input files' sections in the program documentation edstats.html .

  4. Analysing the output metrics

    5. The supplied Perl script percent-rank.pl extracts a small subset of the overall metrics from the standard output, compares the results with a pre-calculated set in the supplied data file pdb-edstats.out, and for each metric prints out the per-cent rank, for example: 
    percent-rank.pl edstats.log
    See the 'Analysing the standard output' section in the program documentation edstats.html for details.

    For visualising the per-residue metrics (in the file edstats.out for the example in the previous section) see the 'Output files' section in the program documentation edstats.html .

  5. Interpreting the results

    6. See the 'Interpreting the per-residue metrics' section in the program documentation edstats.html .