# Created by: Stephen Montgomery-Smith # $FreeBSD$ PORTNAME= gromacs PORTVERSION= 4.6.3 PORTREVISION= 1 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 perl5 SHEBANG_FILES= admin/*.pl scripts/*.pl scripts/*.sh src/gmxlib/selection/*.sh bash_CMD= ${SH} USE_FORTRAN= yes CMAKE_ARGS= -DBLAS_LIBRARIES:FILEPATH="${BLAS_LIBS}" \ -DLAPACK_LIBRARIES:FILEPATH="${LAPACK_LIBS}" USE_LDCONFIG= 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 .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