# $Id: Portfile 59359 2009-10-13 23:50:54Z adfernandes@macports.org $

PortSystem 1.0
name		gromacs
version		4.0.5
categories	science math
maintainers	adfernandes openmaintainer
description	The World's fastest Molecular Dynamics package
long_description	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. It is primarily \
	designed for biochemical molecules like proteins and lipids that \
	have a lot of complicated bonded interactions, but since GROMACS is \
	extremely fast at calculating the nonbonded interactions (that \
	usually dominate simulations) many groups are also using it for \
	research on non-biological systems, e.g. polymers.
platforms	darwin

homepage	http://www.gromacs.org/
master_sites	ftp://ftp.gromacs.org/pub/${name} \
                http://cluster.earlham.edu/detail/home/charliep/packages

checksums       sha1 9969aae6f77e2216add22a7b29805c4de8df649f

depends_build			port:gcc42
configure.compiler      macports-gcc-4.2

depends_lib 	port:fftw-3-single port:openmotif

configure.args  --bindir=${prefix}/lib/${name}/bin --with-x

variant nox description {Disable X11/Motif GUI} {
  depends_lib-delete       port:openmotif
  configure.args-delete    --with-x
  configure.args-append    --without-x
}
 
variant double description {Double precision floating-point arithmetics} {
  depends_lib-delete       port:fftw-3-single
  depends_lib-append       port:fftw-3
  configure.args-append    --enable-double
}

platform darwin powerpc {
  depends_build-append         port:gcc42
  configure.compiler       macports-gcc-4.2
}

variant gcc43 description {build with macports-gcc-4.3} {
  depends_build-delete         port:gcc42
  depends_build-append         port:gcc43
  configure.compiler       macports-gcc-4.3
}