| 1 | # $Id: Portfile -1 $ |
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| 2 | |
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| 3 | # Important: keep in sync with the 'gromacs' port! |
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| 4 | |
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| 5 | PortSystem 1.0 |
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| 6 | name gromacs-double |
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| 7 | version 4.0.5 |
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| 8 | revision 2 |
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| 9 | categories science math |
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| 10 | maintainers adfernandes openmaintainer |
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| 11 | description The World's fastest Molecular Dynamics package (double-precision) |
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| 12 | long_description GROMACS is a versatile package to perform molecular \ |
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| 13 | dynamics, i.e. simulate the Newtonian equations of motion for \ |
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| 14 | systems with hundreds to millions of particles. It is primarily \ |
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| 15 | designed for biochemical molecules like proteins and lipids that \ |
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| 16 | have a lot of complicated bonded interactions, but since GROMACS is \ |
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| 17 | extremely fast at calculating the nonbonded interactions (that \ |
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| 18 | usually dominate simulations) many groups are also using it for \ |
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| 19 | research on non-biological systems, e.g. polymers (double-precision). |
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| 20 | platforms darwin |
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| 21 | |
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| 22 | distname gromacs-${version} |
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| 23 | homepage http://www.gromacs.org/ |
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| 24 | master_sites ftp://ftp.gromacs.org/pub/gromacs \ |
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| 25 | http://cluster.earlham.edu/detail/home/charliep/packages |
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| 26 | |
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| 27 | checksums sha1 9969aae6f77e2216add22a7b29805c4de8df649f |
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| 28 | |
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| 29 | # Currently, no patchfiles are needed since the only patch is in |
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| 30 | # a data file for the dependent gromacs (single-precision) port. |
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| 31 | |
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| 32 | depends_lib port:fftw-3 port:libxml2 port:openmotif port:gromacs |
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| 33 | |
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| 34 | configure.args --bindir=${prefix}/lib/${name}/bin --enable-shared --with-x --enable-double |
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| 35 | |
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| 36 | variant no_x11 { |
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| 37 | depends_lib-delete port:openmotif |
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| 38 | configure.args-delete --with-x |
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| 39 | configure.args-append --without-x |
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| 40 | } |
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| 41 | |
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| 42 | variant gsl description {enable extra analyses via the GNU scientific library} { |
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| 43 | depends_lib-append port:gsl |
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| 44 | configure.args-append --with-gsl |
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| 45 | } |
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| 46 | |
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| 47 | if { ![variant_isset gcc42] && ![variant_isset gcc43] && ![variant_isset gcc44] } { |
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| 48 | default_variants-append +gcc44 |
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| 49 | } |
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| 50 | |
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| 51 | variant gcc42 conflicts gcc43 gcc44 description {build with macports-gcc-4.2} { |
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| 52 | depends_lib port:gcc42 |
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| 53 | configure.compiler macports-gcc-4.2 |
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| 54 | } |
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| 55 | |
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| 56 | variant gcc43 conflicts gcc42 gcc44 description {build with macports-gcc-4.3} { |
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| 57 | depends_lib port:gcc43 |
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| 58 | configure.compiler macports-gcc-4.3 |
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| 59 | } |
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| 60 | |
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| 61 | variant gcc44 conflicts gcc42 gcc43 description {build with macports-gcc-4.4} { |
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| 62 | depends_lib port:gcc44 |
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| 63 | configure.compiler macports-gcc-4.4 |
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| 64 | } |
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| 65 | |
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| 66 | post-destroot { |
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| 67 | # All the required files are provided by the single-precision 'gromacs' port. Delete everything that's not required. |
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| 68 | system "find \"${destroot}/${prefix}\" -depth 1 -not -name lib -print0 | xargs -0 rm -rf" |
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| 69 | system "find \"${destroot}/${prefix}\" -type f -not -iname '*_d' -a -not -name '*_d.*' -print0 | xargs -0 rm -rf" |
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| 70 | system "mv \"${destroot}/${prefix}/lib/gromacs-double\" \"${destroot}/${prefix}/lib/gromacs\"" |
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| 71 | } |
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