# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4
# $Id$

PortSystem          1.0
PortGroup           muniversal 1.0
PortGroup           cmake 1.0
PortGroup           mpi 1.0
PortGroup           linear_algebra 1.0

name                gromacs
revision            1
version             5.1.4
categories          science math
license             GPL-2
maintainers         dstrubbe openmaintainer
description         The World's fastest Molecular Dynamics package
long_description    GROMACS is a versatile package to perform molecular \
                    dynamics, i.e. simulate the Newtonian equations of motion for \
                    systems with hundreds to millions of particles. It is primarily \
                    designed for biochemical molecules like proteins and lipids that \
                    have a lot of complicated bonded interactions, but since GROMACS is \
                    extremely fast at calculating the nonbonded interactions (that \
                    usually dominate simulations) many groups are also using it for \
                    research on non-biological systems, e.g. polymers.
platforms           darwin

homepage            http://www.gromacs.org/
master_sites        http://ftp.gromacs.org/pub/gromacs

# md5 published at http://www.gromacs.org/Downloads
checksums           rmd160  d14fdd219dfe3a0252fc594031b8e9ce890ef3c6 \
                    sha256  0f3793d8f1f0be747cf9ebb0b588fb2b2b5dc5acc32c3046a7bee2d2c03437bc \
                    md5 ba2e34d59b3982603b4935d650c08040

depends_build-append \
                    port:pkgconfig

depends_lib-append  port:fftw-3-single port:libxml2

# FIXME: enable use of avx when appropriate, instead of just SSE
configure.args-append  -DGMX_SIMD:STRING="SSE4.1" -DBUILD_TESTING:BOOL=ON -DGMX_X11:BOOL=OFF
# boost?

variant x11 description {Enable GMX view via X11} {
    configure.args-replace  -DGMX_X11:BOOL=OFF -DGMX_X11:BOOL=ON
    depends_lib-append      port:xorg-libX11 port:xorg-libXext
}

# FIXME: use threads.
#:info:configure -- Could NOT find OpenMP (missing:  OpenMP_C_FLAGS OpenMP_CXX_FLAGS)
#:info:configure CMake Warning at cmake/gmxManageOpenMP.cmake:78 (message):
#:info:configure   The compiler you are using does not support OpenMP parallelism.  This might
#:info:configure   hurt your performance a lot, in particular with GPUs.  Try using a more
#:info:configure   recent version, or a different compiler.  For now, we are proceeding by
#:info:configure   turning off OpenMP.

compilers.choose    cc cxx
mpi.setup

test.run     yes
test.target  check
pre-test {
    if {[mpi_variant_isset]} {
        set suffix _mpi
    } else {
        set suffix ""
    }
    system -W ${worksrcpath} "install_name_tool -change ${prefix}/lib/libgromacs${suffix}.1.dylib @executable_path/../lib/libgromacs${suffix}.1.dylib bin/gmx${suffix}"
    # reset name for new executables that will be built in this phase
    system -W ${worksrcpath} "install_name_tool -id @executable_path/../lib/libgromacs${suffix}.1.dylib lib/libgromacs${suffix}.1.dylib"
}
post-test {
    # undo changes, in case 'install' is done afterward
    system -W ${worksrcpath} "install_name_tool -change @executable_path/../lib/libgromacs${suffix}.1.dylib ${prefix}/lib/libgromacs.1.dylib bin/gmx${suffix}"
    system -W ${worksrcpath} "install_name_tool -id ${prefix}/lib/libgromacs${suffix}.1.dylib lib/libgromacs${suffix}.1.dylib"
}

# I encountered this problem with the last test, when using MPI:
#Program mdrun-mpi-test, VERSION 5.1.4
#Memory allocation/freeing error:
#Character buffer too small!
#For more information and tips for troubleshooting, please check the GROMACS
#website at http://www.gromacs.org/Documentation/Errors

linalg.setup  noveclibfort
pre-configure {
    if {[mpi_variant_isset]} {
        configure.args-append  -DGMX_MPI:BOOL=ON -DMPIEXEC:STRING="${mpi.exec}"
    }
    configure.args-append      -DGMX_BLAS_USER="${linalglib}"
}

variant double description "Build in double precision" {
    depends_lib-delete      port:fftw-3-single
    depends_lib-append      port:fftw-3
    configure.args-append   --enable-double
}

subport ${name}-double {
    replaced_by gromacs
    PortGroup obsolete 1.0
    revision 1
    pre-fetch {
        ui_warn "Subport 'gromacs-double' is replaced by variant 'gromacs +double'."
    }
}

livecheck.type          regex
livecheck.url           ${homepage}Downloads
livecheck.regex         ${name}-(\[0-9.\]+)${extract.suffix}