PKGBUILD


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# Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com
pkgname=pdb2pqr
pkgver=2.1.1
pkgrel=5
pkgdesc="Electrostatic and solvation properties for complex molecules"
arch=(x86_64 i686)
url="http://www.poissonboltzmann.org/"
license=('MIT')
depends=('swig' 'python2' 'python2-networkx' 'python2-numpy' 'apbs')
makedepends=('git' 'gcc' 'patch')
optdepends=("pymol-python2: APBSTools plugin support"
            "python2-pmw: APBSTools plugin support")
source=("git+https://github.com/Electrostatics/apbs-pdb2pqr.git#commit=433a1984a632b396bda11416b757d00e4ef5189e"
        "pdb2pqr.patch"
        "amber_dat.patch"
        "pdb2pqr.sh"
        "pdb2pqr")
md5sums=('SKIP'
         '19cb8e794d49e4d2bc04df54a895f3ad'
         '2f2e838377ee176a22f9c4ac313714f5'
         '4533f9bb6ce2d94ed2d97c0a05e6b071'
         '0ac1252793114dba8ad9b84d07a8e623')

prepare() {
    cd ${srcdir}/apbs-pdb2pqr/pdb2pqr

    patch -Np0 -i "${srcdir}/pdb2pqr.patch"
}

build() {
	cd ${srcdir}/apbs-pdb2pqr/pdb2pqr

    python2 scons/scons.py
}

package() {
	cd ${srcdir}/apbs-pdb2pqr/pdb2pqr

    mkdir -p ${pkgdir}/opt/pdb2pqr

    python2 scons/scons.py PREFIX=${pkgdir}/opt/pdb2pqr install
    touch ${pkgdir}/opt/pdb2pqr/__init__.py

    # add non-standard residues to AMBER forcefield (N-terminal serine, bromoacetylserine, calcium)
    cd ${pkgdir}/opt/pdb2pqr/dat
    patch -Np0 -i ${srcdir}/amber_dat.patch

    # install profile script for proper APBSTools plugins usage
    install -Dm644 ${srcdir}/pdb2pqr.sh ${pkgdir}/etc/profile.d/pdb2pqr.sh

    # install system-wide shorthand
    install -Dm755 ${srcdir}/pdb2pqr ${pkgdir}/usr/bin/pdb2pqr
}