diff options
Diffstat (limited to 'PKGBUILD')
| -rw-r--r-- | PKGBUILD | 21 |
1 files changed, 17 insertions, 4 deletions
@@ -1,17 +1,23 @@ # Maintainer: Viktor Drobot (aka dviktor) linux776 [at] gmail [dot] com pkgname=pdb2pqr pkgver=2.1.1 -pkgrel=3 +pkgrel=4 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') +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") + "pdb2pqr.patch" + "amber_dat.patch" + "pdb2pqr.sh") md5sums=('SKIP' - '19cb8e794d49e4d2bc04df54a895f3ad') + '19cb8e794d49e4d2bc04df54a895f3ad' + '2f2e838377ee176a22f9c4ac313714f5' + '4533f9bb6ce2d94ed2d97c0a05e6b071') prepare() { cd ${srcdir}/apbs-pdb2pqr/pdb2pqr @@ -32,4 +38,11 @@ package() { python2 scons/scons.py PREFIX=${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 } |