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# Created by: Stephen Montgomery-Smith <stephen@math.missouri.edu>
# $FreeBSD$
PORTNAME= gromacs
PORTVERSION= 4.5.5
PORTREVISION= 1
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
MAINTAINER= ports@FreeBSD.org
COMMENT= Compute molecular dynamics
USE_GNOME= libxml2
USE_GMAKE= yes
USE_AUTOTOOLS= libtool
USE_LDCONFIG= yes
CPPFLAGS+= -I${LOCALBASE}/include
LDFLAGS+= -L${LOCALBASE}/lib
CONFIGURE_ARGS= --exec-prefix=${PREFIX} --program-suffix="" --enable-shared
PLIST_SUB= BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL}
OPTIONS_DEFINE= FFTW GSL FLOAT X11 MPI
OPTIONS_DEFAULT= FFTW FFTW3 GSL X11
OPTIONS_SINGLE= FFTW MPI
OPTIONS_SINGLE_FFTW= FFTW2 FFTW3
OPTIONS_SINGLE_MPI= MPICH OMPI
FFTW_DESC= Use FFT routines
FFTW2_DESC= Use FFT routines from math/fftw
FFTW3_DESC= Use FFT routines from math/fftw3
GSL_DESC= Enable extra analysis using math/gsl
FLOAT_DESC= Use single instead of double precision
MPI_DESC= Enable MPI support
MPICH_DESC= Enable MPI support using net/mpich2
OMPI_DESC= Enable MPI support using net/openmpi
.include <bsd.port.pre.mk>
.if ${ARCH} == i386
CONFIGURE_ARGS+= --disable-ia32-sse
.endif
.if ${PORT_OPTIONS:MFFTW3}
CONFIGURE_ARGS+= --with-fft=fftw3
. if ${PORT_OPTIONS:MFLOAT}
LIB_DEPENDS+= fftw3f:${PORTSDIR}/math/fftw3-float
. else
LIB_DEPENDS+= fftw3:${PORTSDIR}/math/fftw3
. endif
.else
. if ${PORT_OPTIONS:MFFTW2}
CONFIGURE_ARGS+= --with-fft=fftw2
. if ${PORT_OPTIONS:MFLOAT}
LIB_DEPENDS+= sfftw.2:${PORTSDIR}/math/fftw-float
. else
LIB_DEPENDS+= fftw.2:${PORTSDIR}/math/fftw
. endif
. else
CONFIGURE_ARGS+= --with-fft=fftpack
. endif
.endif
.if ${PORT_OPTIONS:MGSL}
CONFIGURE_ARGS+= --with-gsl
LIB_DEPENDS+= gsl.16:${PORTSDIR}/math/gsl
.else
CONFIGURE_ARGS+= --without-gsl
.endif
.if ${PORT_OPTIONS:MX11}
PLIST_SUB+= X11=""
CONFIGURE_ARGS+= --with-x
USE_XORG= x11
.else
PLIST_SUB+= X11="@comment "
CONFIGURE_ARGS+= --without-x
.endif
.if ${PORT_OPTIONS:MFLOAT}
PLIST_SUB+= SUFFIX_D="" SUFFIX_DOUBLE=""
.else
CONFIGURE_ARGS+= --disable-float
PLIST_SUB+= SUFFIX_D=_d SUFFIX_DOUBLE=_double
.endif
.if ${PORT_OPTIONS:MMPICH} || ${PORT_OPTIONS:MOMPI}
CONFIGURE_ARGS+= --enable-mpi
.if ${PORT_OPTIONS:MMPICH}
CONFIGURE_ENV+= MPICC=${PREFIX}/bin/mpicc
BUILD_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
RUN_DEPENDS+= ${LOCALBASE}/bin/mpicc:${PORTSDIR}/net/mpich2
.elif ${PORT_OPTIONS:MOMPI}
CONFIGURE_ENV+= MPICC=${PREFIX}/mpi/openmpi/bin/mpicc
BUILD_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
RUN_DEPENDS+= ${LOCALBASE}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
.endif
PLIST_SUB+= SUFFIX_MPI="_mpi" MPI=""
.else
PLIST_SUB+= SUFFIX_MPI="" MPI="@comment "
.endif
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_dih.1 \
g_dipoles.1 \
g_disre.1 \
g_dist.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_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_options.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_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 \
g_xrama.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 \
ngmx.1 \
pdb2gmx.1 \
tpbconv.1 \
trjcat.1 \
trjconv.1 \
trjorder.1 \
xpm2ps.1
MAN7= gromacs.7
.include <bsd.port.post.mk>
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