[135278] trunk/dports/science/pdb2pqr/Portfile

[ryandesign at macports.org]

Revision: 135278
          https://trac.macports.org/changeset/135278
Author:   ryandesign at macports.org
Date:     2015-04-21 16:39:46 -0700 (Tue, 21 Apr 2015)
Log Message:
-----------
pdb2pqr: update to 2.0.0 (#47254; maintainer)

Modified Paths:
--------------
    trunk/dports/science/pdb2pqr/Portfile

Modified: trunk/dports/science/pdb2pqr/Portfile
===================================================================
--- trunk/dports/science/pdb2pqr/Portfile	2015-04-21 22:49:42 UTC (rev 135277)
+++ trunk/dports/science/pdb2pqr/Portfile	2015-04-21 23:39:46 UTC (rev 135278)
@@ -5,8 +5,7 @@
 PortGroup           python 1.0
 
 name                pdb2pqr
-version             1.7
-revision            2
+version             2.0.0
 categories          science
 maintainers         gmail.com:howarth.at.macports
 description         automate Poisson-Boltzmann electrostatics calculations
@@ -16,85 +15,52 @@
                     protein files in PDB format to PQR format.
 homepage            http://pdb2pqr.sourceforge.net/
 platforms           darwin
-master_sites        sourceforge
-checksums           md5     058622cb2ca6ca12af04d4f11b272951 \
-                    sha1    df2bf4303dbc64b69a20d48331386d8c08c234f1
+master_sites        sourceforge:project/pdb2pqr/pdb2pqr/pdb2pqr-${version}/
+distfiles           ${name}-src-${version}.tar.gz
+checksums           md5     e4d50d3057778f051f49cc385909b293 \
+                    sha1    77285efe9b78c8bd2df61b977eed8cca71df7ace
 
-python.default_version  26
+python.default_version  27
 
-use_parallel_build  no
-use_configure       yes
-build.cmd           make
-build.target        all
+worksrcdir          ${name}-src-${version}
+
 depends_lib         port:py${python.version}-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
+    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" ${f}
+        }
+    }
 }
-configure.args      --with-max-atoms="1000000" --without-url --with-python=${python.bin}
-pre-configure {
-    configure.args-append   -with-f77=${configure.f77}
+
+build.cmd           ${prefix}/bin/python${python.branch} scons/scons.py
+build.target
+build.args          BUILD_PDB2PKA=True
+
+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 {
-      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
+      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}/propka/propka \"\$@\"' >> ${destroot}${prefix}/bin/propka"
+      system "echo '${prefix}/share/${name}/propka30/propka.py \"\$@\"' >> ${destroot}${prefix}/bin/propka"
       file attributes ${destroot}${prefix}/bin/propka -permissions a+x
 }
 
 universal_variant no
-
-set gcc_versions {4.5 4.6 4.7 4.8 4.9}
-set default_fortran_variant +gcc48
-
-foreach ver ${gcc_versions} {
-    set ver_no_dot [join [split ${ver} "."] ""]
-
-    set variant_line {variant gcc${ver_no_dot} description "build with gfortran from gcc${ver_no_dot}"}
-
-    foreach over ${gcc_versions} {
-        if {${ver} == ${over}} {
-            continue
-        }
-
-        set over_no_dot [join [split ${over} "."] ""]
-        append variant_line " conflicts gcc${over_no_dot}"
-    }
-    append variant_line { {}}
-
-    eval $variant_line
-
-    if {[variant_isset gcc${ver_no_dot}]} {
-        if {${default_fortran_variant} != "+gcc${ver_no_dot}"} {
-            set default_fortran_variant ""
-        }
-    }
-}
-
-if {${default_fortran_variant} != ""} {
-    default_variants-append "${default_fortran_variant}"
-}
-
-foreach ver ${gcc_versions} {
-    set ver_no_dot [join [split ${ver} "."] ""]
-
-    if {[variant_isset gcc${ver_no_dot}]} {
-        depends_lib-append path:lib/libgcc/libgcc_s.1.dylib:libgcc
-        depends_build-append port:gcc${ver_no_dot}
-
-        configure.fc  ${prefix}/bin/gfortran-mp-${ver}
-        configure.f77 ${prefix}/bin/gfortran-mp-${ver}
-        configure.f90 ${prefix}/bin/gfortran-mp-${ver}
-    }
-}
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