casa-mp-base

# -*- 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

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PortSystem          1.0

PortGroup           python 1.0

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name                pdb2pqr

version             2.0.0

categories          science

maintainers         gmail.com:howarth.at.macports

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:project/pdb2pqr/pdb2pqr/pdb2pqr-${version}/

distfiles           ${name}-src-${version}.tar.gz

checksums           md5     e4d50d3057778f051f49cc385909b293 \

                    sha1    77285efe9b78c8bd2df61b977eed8cca71df7ace

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python.default_version  27

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worksrcdir          ${name}-src-${version}

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depends_lib         port:py${python.version}-numeric

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post-patch {

    fs-traverse f ${worksrcpath} {

        if {[file isfile ${f}] && [file extension ${f}] eq ".py"} {

            reinplace -E "s,(/usr/bin/python|/usr/bin/env python),${prefix}/bin/python${python.branch},g" ${f}

        }

    }

}

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build.cmd           ${prefix}/bin/python${python.branch} scons/scons.py

build.target

build.args          BUILD_PDB2PKA=True

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test.run            yes

test.cmd            ${prefix}/bin/python${python.branch} scons/scons.py

test.target         complete-test

​

pre-destroot {

    fs-traverse f ${worksrcpath} {

        if {[file isfile ${f}] && [file extension ${f}] eq ".pyc"} {

            delete ${f}

        }

    }

    foreach f {build_config.py pdb2pqr.py.in tools SConscript-error.py SConscript-install.py SConscript-main.py SConscript scons site_scons} {

        delete ${worksrcpath}/${f}

    }

}

destroot {

      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

      file attributes ${destroot}${prefix}/share/${name}/propka30/propka.py -permissions a+x

      system "echo '#!/bin/zsh -f' >| ${destroot}${prefix}/bin/propka"

      system "echo '${prefix}/share/${name}/propka30/propka.py \"\$@\"' >> ${destroot}${prefix}/bin/propka"

      file attributes ${destroot}${prefix}/bin/propka -permissions a+x

}