MRFANA

MRFANA is a Fortran program to calculate quality metrics for unmerged reflection data from X-Ray diffraction experiments.

Getting Started

You will need

• a Fortran compiler (e.g. Intel's ifort or GNU gfortran)
• a copy of the CCP4 libraries compatible with your Fortran compiler

To compile your own copy of CCP4 libraries:

git clone https://github.com/githubgphl/ccp4io.git
cd ccp4io
dir=`pwd`

cd libccp4
FFLAGS="-O2 -fallow-argument-mismatch" ./configure --prefix=$dir
make
make install

cd ../mmdb
g++ -O2 -c *.cpp
ar r ../lib/libmmdb2.a *.o
ranlib ../lib/libmmdb2.a

Compile with e.g.

cd src
gfortran -o mrfana *.f *.f90 -L/where/ever/ccp4/lib -lccp4f -lccp4c   # maybe add -static to get static binaries

or

cd src
ifort -o mrfana *.f *.f90 -L/where/ever/ccp4/lib -lccp4f -lccp4c

If you have a standard CCP4 installation (that comes with shared libraries), the following commands might also work on Linux (but it depends on your compiler version):

cd src
gfortran -o mrfana *.f *.f90 -L$CLIB -lccp4f -Wl,-rpath,$CLIB

or

cd src
ifort -o mrfana *.f *.f90 -L$CLIB -lccp4f -Wl,-rpath,$CLIB 

Running

For help see

./mrfana -h

MRFANA can read unmerged reflection data in the following formats:

• XDS: INTEGRATE.HKL, XDS_ASCII.HKL or XSCALE output
• MTZ: unmerged multi-record files e.g. from AIMLESS, POINTLESS or SCALA

A reflection file can be given on the command-line, e.g. using

./mrfana aimless_unmerged.mtz

or

./mrfana XDS_ASCII.HKL

Further details can be found on the autoPROC wiki, especially concerning the different binning methods.

Authors

• Clemens Vonrhein
• Claus Flensburg
• Ian J. Tickle
• Gerard Bricogne

See also

• autoPROC: Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Data processing and analysis with the autoPROC toolbox. Acta Cryst. D67, 293-302.
• STARANISO: Tickle, I.J., Flensburg, C., Keller, P., Paciorek, W., Sharff, A., Vonrhein, C., Bricogne, G. (2018). STARANISO. Cambridge, United Kingdom: Global Phasing Ltd.

License

This project is licensed under the Mozilla Public License, v. 2.0 - see the LICENSE.md file for details. © 2007-2019 Global Phasing Ltd.

Acknowledgments

• Phil Evans, Kay Diederichs and Manfred Weiss for discussions about the finer details of the formulae for the various quality metrics

• Wolfgang Kabsch (XDS) and CCP4 for great software that is used extensively within the autoPROC toolbox

• All members of the Global Phasing Consortium