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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:

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

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

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