| 1 | # -*- 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 |
|---|
| 2 | # $Id$ |
|---|
| 3 | PortSystem 1.0 |
|---|
| 4 | name pdb2pqr |
|---|
| 5 | version 1.4.0 |
|---|
| 6 | categories science |
|---|
| 7 | maintainers howarth@bromo.med.uc.edu |
|---|
| 8 | description PDB2PQR |
|---|
| 9 | long_description PDB2PQR is a Python software package that automates many of the \ |
|---|
| 10 | common tasks of preparing structures for continuum electrostatics \ |
|---|
| 11 | calculations, providing a platform-independent utility for converting \ |
|---|
| 12 | protein files in PDB format to PQR format. |
|---|
| 13 | homepage http://pdb2pqr.sourceforge.net |
|---|
| 14 | platforms darwin |
|---|
| 15 | master_sites sourceforge |
|---|
| 16 | distfiles ${name}-${version}.tar.gz |
|---|
| 17 | checksums md5 80b1d636ea0e63b68eb9a64d8c3d980f \ |
|---|
| 18 | sha1 967f3f2f2ab532e7a0abeb253bac95185bca1602 \ |
|---|
| 19 | rmd160 4d5596da5f9bdb2c657e7d0d88d91d20d00569e2 |
|---|
| 20 | use_parallel_build no |
|---|
| 21 | PortGroup python26 1.0 |
|---|
| 22 | use_configure yes |
|---|
| 23 | build.cmd make |
|---|
| 24 | build.target all |
|---|
| 25 | depends_lib port:gcc44 \ |
|---|
| 26 | port:py26-numeric |
|---|
| 27 | post-patch { |
|---|
| 28 | reinplace "s|fort xlf95 lf95 g95|gfortran-mp-4.4|g" ${worksrcpath}/propka/configure |
|---|
| 29 | reinplace "s|/usr/bin/python|${python.bin}|g" ${worksrcpath}/pdb2pka/pka.py |
|---|
| 30 | reinplace "s|/usr/bin/python|${python.bin}|g" ${worksrcpath}/src/psize.py |
|---|
| 31 | reinplace "s|-Wl,-framework -Wl,Python -bundle|${python.lib} -bundle|g" ${worksrcpath}/configure |
|---|
| 32 | reinplace "s|-Wl,-framework -Wl,Python -bundle|${python.lib} -bundle|g" ${worksrcpath}/propka/configure |
|---|
| 33 | system "rm -fr ${worksrcpath}/contrib" |
|---|
| 34 | } |
|---|
| 35 | configure.args --with-max-atoms="1000000" --without-url --with-python=${python.bin} \ |
|---|
| 36 | -with-f77=gfortran-mp-4.4 |
|---|
| 37 | destroot { |
|---|
| 38 | system "find ${worksrcpath} -name '*.o' -delete" |
|---|
| 39 | file mkdir ${destroot}${prefix}/share/{name} |
|---|
| 40 | move ${worksrcpath} ${destroot}${prefix}/share/${name} |
|---|
| 41 | system "echo '#!/bin/zsh -f' >| ${destroot}${prefix}/bin/pdb2pqr" |
|---|
| 42 | system "echo '${prefix}/share/${name}/pdb2pqr.py \"\$@\"' >> ${destroot}${prefix}/bin/pdb2pqr" |
|---|
| 43 | system "chmod a+x ${destroot}${prefix}/bin/pdb2pqr" |
|---|
| 44 | system "echo '#!/bin/zsh -f' >| ${destroot}${prefix}/bin/propka" |
|---|
| 45 | system "echo '${prefix}/share/${name}/propka/propka \"\$@\"' >> ${destroot}${prefix}/bin/propka" |
|---|
| 46 | system "chmod a+x ${destroot}${prefix}/bin/propka" |
|---|
| 47 | } |
|---|
