# -*- coding: utf-8; mode: tcl; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- vim:fenc=utf-8:ft=tcl:et:sw=4:ts=4:sts=4
# $Id: Portfile 104220 2013-03-21 03:37:44Z larryv@macports.org $

PortSystem          1.0
PortGroup           python26 1.0

name                pdb2pqr
version             1.7
revision            2
categories          science
maintainers         bromo.med.uc.edu:howarth
description         automate Poisson-Boltzmann electrostatics calculations
long_description    PDB2PQR is a Python software package that automates many of the \
                    common tasks of preparing structures for continuum electrostatics \
                    calculations, providing a platform-independent utility for converting \
                    protein files in PDB format to PQR format.
homepage            http://pdb2pqr.sourceforge.net/
platforms           darwin
master_sites        sourceforge
checksums           md5     058622cb2ca6ca12af04d4f11b272951 \
                    sha1    df2bf4303dbc64b69a20d48331386d8c08c234f1
use_parallel_build  no
use_configure       yes
build.cmd           make
build.target        all
depends_lib         port:py26-numeric

post-patch {
    reinplace   "s|fort xlf95 lf95 g95|${configure.f77}|g" ${worksrcpath}/propka/configure
    reinplace   "s|/usr/bin/env python|${python.bin}|g" ${worksrcpath}/pdb2pka/pka.py
    reinplace   "s|/usr/bin/python|${python.bin}|g" ${worksrcpath}/src/psize.py
    reinplace   "s|-Wl,-framework -Wl,Python -bundle|${python.lib}  -bundle|g" \
                                                    ${worksrcpath}/configure \
                                                    ${worksrcpath}/propka/configure
    delete      ${worksrcpath}/contrib
}
configure.args      --with-max-atoms="1000000" --without-url --with-python=${python.bin}
pre-configure {
    configure.args-append   -with-f77=${configure.f77}
}
destroot {
      system "find ${worksrcpath} -name '*.o' -delete"
      file mkdir ${destroot}${prefix}/share/{name}
      move ${worksrcpath} ${destroot}${prefix}/share/${name}
      system "echo '#!/bin/zsh -f' >| ${destroot}${prefix}/bin/pdb2pqr"
      system "echo '${prefix}/share/${name}/pdb2pqr.py \"\$@\"' >> ${destroot}${prefix}/bin/pdb2pqr"
      file attributes ${destroot}${prefix}/bin/pdb2pqr -permissions a+x
      system "echo '#!/bin/zsh -f' >| ${destroot}${prefix}/bin/propka"
      system "echo '${prefix}/share/${name}/propka/propka \"\$@\"' >> ${destroot}${prefix}/bin/propka"
      file attributes ${destroot}${prefix}/bin/propka -permissions a+x
}

variant gcc45 conflicts gcc46 gcc47 description {Build with GCC 4.5} {
    configure.compiler  macports-gcc-4.5
    depends_lib-append  port:gcc45
}
variant gcc46 conflicts gcc45 gcc47 description {Build with GCC 4.6} {
    configure.compiler  macports-gcc-4.6
    depends_lib-append  port:gcc46
}
variant gcc47 conflicts gcc45 gcc46 description {Build with GCC 4.7} {
    configure.compiler  macports-gcc-4.7
    depends_lib-append  port:gcc47
}

if {![variant_isset gcc45] && ![variant_isset gcc46]} {
    default_variants    +gcc47
}
