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# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
# $FreeBSD$
PORTNAME= gromacs
PORTVERSION= 4.6.3
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
MAINTAINER= ports@FreeBSD.org
COMMENT= Compute molecular dynamics
LICENSE= LGPL21
OPTIONS_DEFINE= ATLAS FLOAT GSL SIMD X11
OPTIONS_DEFAULT= FLOAT GSL X11
OPTIONS_RADIO= MPI
OPTIONS_RADIO_MPI= MPICH OMPI
ATLAS_DESC= Use ATLAS for BLAS and LAPACK
FLOAT_DESC= Use single instead of double precision
GSL_DESC= Extra analysis using math/gsl
MPICH_DESC= MPI support using net/mpich2
OMPI_DESC= MPI support using net/openmpi
USES= cmake pkgconfig shebangfix
SHEBANG_FILES= admin/*.pl scripts/*.pl scripts/*.sh src/gmxlib/selection/*.sh
bash_CMD= ${SH}
USE_FORTRAN= yes
USE_PERL5= yes
CMAKE_ARGS= -DBLAS_LIBRARIES:FILEPATH="${BLAS_LIBS}" \
-DLAPACK_LIBRARIES:FILEPATH="${LAPACK_LIBS}"
USE_LDCONFIG= yes
MAKE_JOBS_SAFE= yes
MAN1= do_dssp.1 editconf.1 eneconv.1 g_anadock.1 \
g_anaeig.1 g_analyze.1 g_angle.1 g_bar.1 \
g_bond.1 g_bundle.1 g_chi.1 g_cluster.1 \
g_clustsize.1 g_confrms.1 g_covar.1 g_current.1 \
g_density.1 g_densmap.1 g_densorder.1 g_dielectric.1 \
g_dipoles.1 g_disre.1 g_dist.1 g_dos.1 \
g_dyecoupl.1 g_dyndom.1 g_enemat.1 g_energy.1 \
g_filter.1 g_gyrate.1 g_h2order.1 g_hbond.1 \
g_helix.1 g_helixorient.1 g_hydorder.1 g_kinetics.1 \
g_lie.1 g_mdmat.1 g_membed.1 g_mindist.1 \
g_morph.1 g_msd.1 g_nmeig.1 g_nmens.1 \
g_nmtraj.1 g_order.1 g_pme_error.1 g_polystat.1 \
g_potential.1 g_principal.1 g_protonate.1 g_rama.1 \
g_rdf.1 g_rms.1 g_rmsdist.1 g_rmsf.1 \
g_rotacf.1 g_rotmat.1 g_saltbr.1 g_sans.1 \
g_sas.1 g_select.1 g_sgangle.1 g_sham.1 \
g_sigeps.1 g_sorient.1 g_spatial.1 g_spol.1 \
g_tcaf.1 g_traj.1 g_tune_pme.1 g_vanhove.1 \
g_velacc.1 g_wham.1 g_wheel.1 g_x2top.1 \
genbox.1 genconf.1 genion.1 genrestr.1 \
gmxcheck.1 gmxdump.1 grompp.1 make_edi.1 \
make_ndx.1 mdrun.1 mk_angndx.1 pdb2gmx.1 \
tpbconv.1 trjcat.1 trjconv.1 trjorder.1 \
xpm2ps.1
MAN7= gromacs.7
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MATLAS}
LIB_DEPENDS+= alapack:${PORTSDIR}/math/atlas
BLAS_LIBS= ${LOCALBASE}/lib/libcblas.so;${LOCALBASE}/lib/libf77blas.so
LAPACK_LIBS= ${LOCALBASE}/lib/libalapack.so
.else
LIB_DEPENDS+= blas:${PORTSDIR}/math/blas \
lapack:${PORTSDIR}/math/lapack
BLAS_LIBS= ${LOCALBASE}/lib/libblas.so
LAPACK_LIBS= ${LOCALBASE}/lib/liblapack.so
.endif
.if ${PORT_OPTIONS:MFLOAT}
BUILD_DEPENDS+= fftw3>0:${PORTSDIR}/math/fftw3
LIB_DEPENDS+= fftw3f:${PORTSDIR}/math/fftw3-float
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=OFF
PLIST_SUB+= SUFFIX_D=""
.else
LIB_DEPENDS+= fftw3:${PORTSDIR}/math/fftw3
CMAKE_ARGS+= -DGMX_DOUBLE:BOOL=ON
PLIST_SUB+= SUFFIX_D="_d"
.endif
.if ${PORT_OPTIONS:MGSL}
LIB_DEPENDS+= gsl:${PORTSDIR}/math/gsl
CMAKE_ARGS+= -DGMX_GSL:BOOL=ON
.else
CMAKE_ARGS+= -DGMX_GSL:BOOL=OFF
.endif
.if empty(PORT_OPTIONS:MSIMD)
CMAKE_ARGS+= -DGMX_CPU_ACCELERATION:STRING="None"
.endif
.if ${PORT_OPTIONS:MX11}
USE_XORG= xext x11
CMAKE_ARGS+= -DGMX_X11:BOOL=ON
PLIST_SUB+= X11=""
MAN1+= g_xrama.1 ngmx.1
.else
CMAKE_ARGS+= -DGMX_X11:BOOL=OFF
PLIST_SUB+= X11="@comment "
.endif
.if ${PORT_OPTIONS:MMPICH} || ${PORT_OPTIONS:MOMPI}
CMAKE_ARGS+= -DGMX_MPI:BOOL=ON \
-DMPI_C_COMPILER:FILEPATH="${MPICC}"
PLIST_SUB+= SUFFIX_MPI="_mpi"
.else
CMAKE_ARGS+= -DGMX_MPI:BOOL=OFF
PLIST_SUB+= SUFFIX_MPI=""
.endif
.if ${PORT_OPTIONS:MMPICH}
BUILD_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
RUN_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
MPICC= ${LOCALBASE}/bin/mpicc
.endif
.if ${PORT_OPTIONS:MOMPI}
BUILD_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
RUN_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
MPICC= ${LOCALBASE}/mpi/openmpi/bin/mpicc
.endif
post-patch:
@${FIND} ${WRKSRC} -name "CMakeLists.txt" | ${XARGS} \
${REINPLACE_CMD} -e \
's|share/man|man| ; \
s|-lpthread|-pthread| ; \
/pkgconfig/s|LIB_INSTALL_DIR}|CMAKE_INSTALL_PREFIX}/libdata|'
@${FIND} ${WRKSRC} -name "GMXRC.*" | ${XARGS} ${REINPLACE_CMD} -e \
's|LDLIB/pkgconfig|LDLIB/../libdata/pkgconfig| ; \
s|LDLIB}/pkgconfig|LDLIB}/../libdata/pkgconfig|'
.include <bsd.port.mk>
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