diff options
Diffstat (limited to 'science/gromacs')
| -rw-r--r-- | science/gromacs/Makefile | 150 | ||||
| -rw-r--r-- | science/gromacs/distinfo | 2 | ||||
| -rw-r--r-- | science/gromacs/pkg-descr | 5 | ||||
| -rw-r--r-- | science/gromacs/pkg-plist | 553 |
4 files changed, 710 insertions, 0 deletions
diff --git a/science/gromacs/Makefile b/science/gromacs/Makefile new file mode 100644 index 0000000..2bd5bb2 --- /dev/null +++ b/science/gromacs/Makefile @@ -0,0 +1,150 @@ +# New ports collection makefile for: gromacs +# Date created: August 28 2004 +# Whom: Stephen Montgomery-Smith <stephen@math.missouri.edu> +# +# $FreeBSD$ +# + +PORTNAME= gromacs +PORTVERSION= 3.2.1 +CATEGORIES= science +MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/ + +MAINTAINER= stephen@math.missouri.edu +COMMENT= Compute molecular dynamics + +.ifndef WITHOUT_FFTW +LIB_DEPENDS= fftw:${PORTSDIR}/math/fftw:install +.endif +.ifdef WITH_MPI +BUILD_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install +RUN_DEPENDS= ${LOCALPREFIX}/mpich/bin/mpicc:${PORTSDIR}/net/mpich:install +.endif + +USE_GMAKE= yes +GNU_CONFIGURE= yes +CONFIGURE_TARGET= --build=${MACHINE_ARCH}-portbld-freebsd${OSREL} +CONFIGURE_ENV= CPPFLAGS=-I${LOCALBASE}/include LDFLAGS=-L${LOCALBASE}/lib +CONFIGURE_ARGS= --exec-prefix=${PREFIX} + +PLIST_SUB= BUILD=${MACHINE_ARCH}-portbld-freebsd${OSREL} + +.ifndef WITHOUT_FFTW +.ifdef WITH_FLOAT +IGNORE= Cannot currently build with fftw and single precision floating point +.elifdef WITH_MPI +IGNORE= Cannot currently build with fftw and mpi support +.endif +.endif + +.ifdef WITHOUT_X +PLIST_SUB+= WITHOUT_X="@comment " +CONFIGURE_ARGS+= --without-x +.else +PLIST_SUB+= WITHOUT_X= +CONFIGURE_ARGS+= --with-x +USE_XLIB= yes +.endif + +.ifdef WITHOUT_FFTW +CONFIGURE_ARGS+= --without-fftw +.endif + +.ifdef WITH_MPI +CONFIGURE_ARGS+= --enable-mpi +CONFIGURE_ENV+= MPICC=${PREFIX}/mpich/bin/mpicc +PLIST_SUB+= WITH_MPI= _MPI=_mpi +.else +PLIST_SUB+= WITH_MPI="@comment " SUFFIX_MPI= +.endif + +MAN1= anadock.1 \ + g_cluster.1 \ + g_filter.1 \ + g_potential.1 \ + g_velacc.1 \ + ngmx.1 \ + cdist.1 \ + g_clustsize.1 \ + g_gyrate.1 \ + g_rama.1 \ + g_wham.1 \ + pdb2gmx.1 \ + disco.1 \ + g_confrms.1 \ + g_h2order.1 \ + g_rdf.1 \ + genbox.1 \ + protonate.1 \ + do_dssp.1 \ + g_covar.1 \ + g_hbond.1 \ + g_rms.1 \ + genconf.1 \ + tpbconv.1 \ + editconf.1 \ + g_density.1 \ + g_helix.1 \ + g_rmsdist.1 \ + genion.1 \ + trjcat.1 \ + eneconv.1 \ + g_dielectric.1 \ + g_lie.1 \ + g_rmsf.1 \ + genpr.1 \ + trjconv.1 \ + ffscan.1 \ + g_dih.1 \ + g_mdmat.1 \ + g_rotacf.1 \ + gmxcheck.1 \ + trjorder.1 \ + g_anaeig.1 \ + g_dipoles.1 \ + g_mindist.1 \ + g_saltbr.1 \ + gmxdump.1 \ + wheel.1 \ + g_analyze.1 \ + g_disre.1 \ + g_morph.1 \ + g_sas.1 \ + grompp.1 \ + x2top.1 \ + g_angle.1 \ + g_dist.1 \ + g_msd.1 \ + g_sgangle.1 \ + highway.1 \ + xpm2ps.1 \ + g_bond.1 \ + g_dyndom.1 \ + g_nmeig.1 \ + g_sorient.1 \ + make_ndx.1 \ + xrama.1 \ + g_bundle.1 \ + g_enemat.1 \ + g_nmens.1 \ + g_tcaf.1 \ + mdrun.1 \ + g_chi.1 \ + g_energy.1 \ + g_order.1 \ + g_traj.1 \ + mk_angndx.1 + +.include <bsd.port.pre.mk> + +pre-fetch: + @${ECHO} + @${ECHO} "OPTIONS:" + @${ECHO} + @${ECHO} "To compile without X11: define WITHOUT_X" + @${ECHO} "To compile using single precision floating point: define WITH_FLOAT" + @${ECHO} "To compile without fftw: define WITHOUT_FFTW" + @${ECHO} "To compile with mpi: define WITH_MPI" + @${ECHO} + +.include <bsd.port.post.mk> diff --git a/science/gromacs/distinfo b/science/gromacs/distinfo new file mode 100644 index 0000000..c59371c --- /dev/null +++ b/science/gromacs/distinfo @@ -0,0 +1,2 @@ +MD5 (gromacs-3.2.1.tar.gz) = d298386495f6ee39b3155ce951984485 +SIZE (gromacs-3.2.1.tar.gz) = 3302723 diff --git a/science/gromacs/pkg-descr b/science/gromacs/pkg-descr new file mode 100644 index 0000000..0193f65 --- /dev/null +++ b/science/gromacs/pkg-descr @@ -0,0 +1,5 @@ +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. + +WWW: http://www.gromacs.org diff --git a/science/gromacs/pkg-plist b/science/gromacs/pkg-plist new file mode 100644 index 0000000..8d8b3e0 --- /dev/null +++ b/science/gromacs/pkg-plist @@ -0,0 +1,553 @@ 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