{ lib , stdenv , fetchurl , fetchFromGitHub , cmake , lz4 , bzip2 , gfortran , m4 , hdf5 , gsl , slurm , unzip , makeWrapper , meson , git , ninja , eigen , pkg-config , wrapGAppsHook , flex , bison , doxygen , opencl-headers , ncurses , msgpack , fftw , zeromq , ocl-icd , gtk3 , gdk-pixbuf , argp-standalone , memorymappingHook , withGui ? true , withBitshuffle ? true }: let libccp4 = stdenv.mkDerivation rec { pname = "libccp4"; version = "6.5.1"; src = fetchurl { # Original mirror, now times out # url = "ftp://ftp.ccp4.ac.uk/opensource/${pname}-${version}.tar.gz"; url = "https://deb.debian.org/debian/pool/main/libc/${pname}/${pname}_${version}.orig.tar.gz"; sha256 = "1rfvjliny29vy5bdi6rrjaw9hhhhh72pw536xwvqipqcjlylf2r8"; }; nativeBuildInputs = [ gfortran m4 ]; buildInputs = [ hdf5 gsl ]; configureFlags = [ "FFLAGS=-fallow-argument-mismatch" ]; # libccp4 tries to read syminfo.lib by looking at an environment variable, which hinders reproducibility. # We hard-code this by providing a little patch and then passing the absolute path to syminfo.lib as a # preprocessor flag. preBuild = '' makeFlagsArray+=(CFLAGS='-DNIX_PROVIDED_SYMOP_FILE=\"$out/share/syminfo.lib\"') export NIX_LDFLAGS="-L${gfortran.cc}/lib64 -L${gfortran.cc}/lib $NIX_LDFLAGS"; ''; makeFlags = [ "CFLAGS='-DNIX_PROVIDED_SYMOP_FILE=\"${placeholder "out"}/share/syminfo.lib\"" ]; patches = [ ./libccp4-use-hardcoded-syminfo-lib.patch ./0002-fix-ftbfs-with-gcc-10.patch ]; }; # This is the statically-linked, pre-built binary of mosflm. Compiling it ourselves turns out to be very difficult # since the build process is very hard-coded for a specific machine, architecture, and libraries. mosflm = let version = "7.4.0"; src = if stdenv.isDarwin then fetchurl { url = "https://www.mrc-lmb.cam.ac.uk/mosflm/mosflm/ver${builtins.replaceStrings [ "." ] [ "" ] version}/pre-built/mosflm-osx-64-noX11.zip"; sha256 = "1da5wimv3kl8bccp49j69vh8gi28cn7axg59lrmb38s68c618h7j"; } else fetchurl { url = "https://www.mrc-lmb.cam.ac.uk/mosflm/mosflm/ver${builtins.replaceStrings [ "." ] [ "" ] version}/pre-built/mosflm-linux-64-noX11.zip"; sha256 = "1rqh3nprxfmnyihllw31nb8i3wfhybmsic6y7z6wn4rafyv3w4fk"; }; mosflmBinary = if stdenv.isDarwin then "bin/mosflm" else "mosflm-linux-64-noX11"; in stdenv.mkDerivation rec { pname = "mosflm"; inherit version src; dontBuild = true; nativeBuildInputs = [ unzip makeWrapper ]; sourceRoot = "."; # mosflm statically links against its own libccp4, which as the syminfo.lib environment variable problem. # Here, we circumvent it by creating a little wrapper script that calls mosflm after setting the SYMINFO variable. installPhase = '' mkdir -p $out/bin cp ${mosflmBinary} $out/bin/mosflm-raw makeWrapper $out/bin/mosflm-raw $out/bin/mosflm --set SYMINFO ${libccp4}/share/syminfo.lib --add-flags -n ''; }; xgandalf = stdenv.mkDerivation rec { pname = "xgandalf"; version = "c15afa2381d5f87d4aefcc8181a15b4a6fd3a955"; src = fetchurl { url = "https://gitlab.desy.de/thomas.white/${pname}/-/archive/${version}/${pname}-${version}.tar.gz"; sha256 = "11i1w57a3rpnb4x5y4n8d3iffn5m9w1zydl69syzljdk3aqg2pv8"; }; nativeBuildInputs = [ meson pkg-config ninja ]; buildInputs = [ eigen ]; }; pinkIndexer = stdenv.mkDerivation rec { pname = "pinkindexer"; version = "8a828788f8272a89d484b00afbd2500c2c1ff974"; src = fetchurl { url = "https://gitlab.desy.de/thomas.white/${pname}/-/archive/${version}/${pname}-${version}.tar.gz"; sha256 = "1mkgf1xd91ay0z0632kzxm0z3wcxf0cayjvs6a3znds72dkhfsyh"; }; nativeBuildInputs = [ meson pkg-config ninja ]; buildInputs = [ eigen ]; }; fdip = stdenv.mkDerivation rec { pname = "fdip"; version = "29da626f17f66d5c0780fc59b1eafb7c85b81dd6"; src = fetchurl { url = "https://gitlab.desy.de/philipp.middendorf/fdip/-/archive/${version}/fdip-${version}.tar.gz"; sha256 = "184l76r4fgznq54rnhgjk7dg41kqdl0d1da02vr5y4cs2fyqppky"; }; nativeBuildInputs = [ meson ninja pkg-config ]; buildInputs = [ eigen ]; }; hdf5-external-filter-plugins = stdenv.mkDerivation rec { pname = "HDF5-External-Filter-Plugins"; version = "0.1.0"; src = fetchFromGitHub { owner = "nexusformat"; repo = pname; rev = "d469f175e5273c1d488e71a6134f84088f57d39c"; sha256 = "1jrzzh75i68ad1yrim7s1nx9wy0s49ghkziahs71mm5azprm6gh9"; }; nativeBuildInputs = [ cmake ]; buildInputs = [ hdf5 lz4 bzip2 ]; cmakeFlags = [ "-DENABLE_BITSHUFFLE_PLUGIN=yes" "-DENABLE_LZ4_PLUGIN=yes" "-DENABLE_BZIP2_PLUGIN=yes" ]; }; in stdenv.mkDerivation rec { pname = "crystfel"; version = "0.10.1"; src = fetchurl { url = "https://www.desy.de/~twhite/${pname}/${pname}-${version}.tar.gz"; sha256 = "0i9d5ggalic7alj97dxjdys7010kxhm2cb4lwakvigl023j8ms79"; }; nativeBuildInputs = [ meson pkg-config ninja flex bison doxygen opencl-headers ] ++ lib.optionals withGui [ wrapGAppsHook ]; buildInputs = [ hdf5 gsl ncurses msgpack fftw fdip zeromq ocl-icd libccp4 mosflm pinkIndexer xgandalf ] ++ lib.optionals withGui [ gtk3 gdk-pixbuf ] ++ lib.optionals stdenv.isDarwin [ argp-standalone memorymappingHook ] # slurm is not available for Darwin; when it is, remove the condition ++ lib.optionals (!stdenv.isDarwin) [ slurm ] # hdf5-external-filter-plugins doesn't link on Darwin ++ lib.optionals (withBitshuffle && !stdenv.isDarwin) [ hdf5-external-filter-plugins ]; patches = [ ./link-to-argp-standalone-if-needed.patch ]; # CrystFEL calls mosflm by searching PATH for it. We could've create a wrapper script that sets the PATH, but # we'd have to do that for every CrystFEL executable (indexamajig, crystfel, partialator). Better to just # hard-code mosflm's path once. postPatch = '' sed -i -e 's#execlp("mosflm"#execl("${mosflm}/bin/mosflm"#' libcrystfel/src/indexers/mosflm.c; ''; postInstall = lib.optionalString (withBitshuffle && !stdenv.isDarwin) '' for file in $out/bin/*; do wrapProgram $file --set HDF5_PLUGIN_PATH ${hdf5-external-filter-plugins}/lib/plugins done ''; meta = with lib; { description = "Data processing for serial crystallography"; longDescription = '' CrystFEL is a suite of programs for processing (and simulating) Bragg diffraction data from "serial crystallography" experiments, often (but not always) performed using an X-ray Free-Electron Laser. Compared to rotation data, some of the particular characteristics of such data which call for a specialised software suite are: - The sliced, rather than integrated, measurement of intensity data. Many, if not all reflections are partially integrated. - Many patterns (thousands) are required - high throughput is needed. - The crystal orientations in each pattern are random and uncorrelated. - Merging into lower symmetry point groups may require the resolution of indexing ambiguities.''; homepage = "https://www.desy.de/~twhite/crystfel/"; changelog = "https://www.desy.de/~twhite/crystfel/changes.html"; downloadPage = "https://www.desy.de/~twhite/crystfel/download.html"; license = licenses.gpl3Plus; maintainers = with maintainers; [ pmiddend ]; platforms = [ "x86_64-linux" "x86_64-darwin" ]; }; }