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# New ports collection makefile for: gromacs
# Date created: August 28 2004
# Whom: Stephen Montgomery-Smith <stephen@math.missouri.edu>
#
# $FreeBSD$
#
PORTNAME= gromacs
PORTVERSION= 4.0.3
CATEGORIES= science
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
MAINTAINER= stephen@math.missouri.edu
COMMENT= Compute molecular dynamics
USE_GNOME= libxml2
USE_GMAKE= yes
USE_AUTOTOOLS= libtool:15
USE_LDCONFIG= yes
CONFIGURE_ENV= CPPFLAGS=-I${LOCALBASE}/include LDFLAGS=-L${LOCALBASE}/lib
CONFIGURE_ARGS= --exec-prefix=${PREFIX} --program-suffix="" --enable-shared
PLIST_SUB= BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL}
OPTIONS= FFTW3 "Use FFT routines from math/fftw3" on \
FFTW2 "Use FFT routines from math/fftw" off \
GSL "Enable extra analysis using math/gsl" on \
FLOAT "Use single instead of double precision" off \
X11 "Build and install X11 programs" on \
MPICH "Enable MPI support using net/mpich" off \
OMPI "Enable MPI support using net/openmpi" off
.include <bsd.port.pre.mk>
.if !defined(WITHOUT_FFTW3) && defined(WITH_FFTW2)
IGNORE= Cannot build with FFTW3 and FFTW2. Run 'make config' again and choose only one of them.
.endif
.if defined(WITH_MPICH) && defined(WITH_OMPI)
IGNORE= Cannot build with MPICH and OpenMPI support. Run 'make config' again and choose only one of them.
.endif
.if !defined(WITHOUT_FFTW3)
CONFIGURE_ARGS+= --with-fft=fftw3
. if defined(WITH_FLOAT)
LIB_DEPENDS+= fftw3f.4:${PORTSDIR}/math/fftw3-float
. else
LIB_DEPENDS+= fftw3.4:${PORTSDIR}/math/fftw3
. endif
.else
. if defined(WITH_FFTW2)
CONFIGURE_ARGS+= --with-fft=fftw2
. if defined(WITH_FLOAT)
LIB_DEPENDS+= sfftw.2:${PORTSDIR}/math/fftw-float
. else
LIB_DEPENDS+= fftw.2:${PORTSDIR}/math/fftw
. endif
. else
CONFIGURE_ARGS+= --with-fft=fftpack
. endif
.endif
.if !defined(WITHOUT_GSL)
CONFIGURE_ARGS+= --with-gsl
LIB_DEPENDS+= gsl.13:${PORTSDIR}/math/gsl
.else
CONFIGURE_ARGS+= --without-gsl
.endif
.if !defined(WITHOUT_X11)
PLIST_SUB+= X11=""
CONFIGURE_ARGS+= --with-x
USE_XORG= x11
.else
PLIST_SUB+= X11="@comment "
CONFIGURE_ARGS+= --without-x
.endif
.if defined(WITH_FLOAT)
PLIST_SUB+= SUFFIX_D="" SUFFIX_DOUBLE=""
.else
CONFIGURE_ARGS+= --disable-float
PLIST_SUB+= SUFFIX_D=_d SUFFIX_DOUBLE=_double
.endif
.if defined(WITH_MPICH) || defined(WITH_OMPI)
CONFIGURE_ARGS+= --enable-mpi
. if defined(WITH_MPICH)
CONFIGURE_ENV+= MPICC=${PREFIX}/mpich/bin/mpicc
BUILD_DEPENDS+= ${PREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich
RUN_DEPENDS+= ${PREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich
. else
CONFIGURE_ENV+= MPICC=${PREFIX}/mpi/openmpi/bin/mpicc
BUILD_DEPENDS+= ${PREFIX}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
RUN_DEPENDS+= ${PREFIX}/mpi/openmpi/bin/mpicc:${PORTSDIR}/net/openmpi
. endif
PLIST_SUB+= SUFFIX_MPI="_mpi" MPI=""
.else
PLIST_SUB+= SUFFIX_MPI="" MPI="@comment "
.endif
MAN1= anadock.1 \
do_dssp.1 \
editconf.1 \
eneconv.1 \
g_anaeig.1 \
g_analyze.1 \
g_angle.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_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_kinetics.1 \
g_lie.1 \
g_mdmat.1 \
g_mindist.1 \
g_morph.1 \
g_msd.1 \
g_nmeig.1 \
g_nmens.1 \
g_nmtraj.1 \
g_order.1 \
g_polystat.1 \
g_potential.1 \
g_principal.1 \
g_rama.1 \
g_rdf.1 \
g_rms.1 \
g_rmsdist.1 \
g_rmsf.1 \
g_rotacf.1 \
g_saltbr.1 \
g_sas.1 \
g_sdf.1 \
g_sgangle.1 \
g_sham.1 \
g_sorient.1 \
g_spatial.1 \
g_spol.1 \
g_tcaf.1 \
g_traj.1 \
g_vanhove.1 \
g_velacc.1 \
g_wham.1 \
gen_table.1 \
genbox.1 \
genconf.1 \
genion.1 \
genrestr.1 \
gmxcheck.1 \
gmxdump.1 \
grompp.1 \
highway.1 \
make_edi.1 \
make_ndx.1 \
mdrun.1 \
mk_angndx.1 \
ngmx.1 \
pdb2gmx.1 \
protonate.1 \
sigeps.1 \
tpbconv.1 \
trjcat.1 \
trjconv.1 \
trjorder.1 \
wheel.1 \
x2top.1 \
xpm2ps.1 \
xrama.1
.include <bsd.port.post.mk>
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