diff options
Diffstat (limited to 'sci-chemistry/tinker')
| -rw-r--r-- | sci-chemistry/tinker/ChangeLog | 10 | ||||
| -rw-r--r-- | sci-chemistry/tinker/Manifest | 14 | ||||
| -rw-r--r-- | sci-chemistry/tinker/tinker-4.2-r1.ebuild | 121 | ||||
| -rw-r--r-- | sci-chemistry/tinker/tinker-5.1.ebuild | 76 |
4 files changed, 91 insertions, 130 deletions
diff --git a/sci-chemistry/tinker/ChangeLog b/sci-chemistry/tinker/ChangeLog index 9a3f030941aa..84d281f631fd 100644 --- a/sci-chemistry/tinker/ChangeLog +++ b/sci-chemistry/tinker/ChangeLog @@ -1,6 +1,12 @@ # ChangeLog for sci-chemistry/tinker -# Copyright 1999-2009 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/ChangeLog,v 1.12 2009/12/14 13:55:26 flameeyes Exp $ +# Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/ChangeLog,v 1.13 2010/02/13 19:35:37 jlec Exp $ + +*tinker-5.1 (13 Feb 2010) + + 13 Feb 2010; Justin Lecher (jlec) <jlec@gentoo.org> -tinker-4.2-r1.ebuild, + +tinker-5.1.ebuild: + Version Bump and old version removed 14 Dec 2009; Diego E. Pettenò <flameeyes@gentoo.org> tinker-4.2-r1.ebuild: diff --git a/sci-chemistry/tinker/Manifest b/sci-chemistry/tinker/Manifest index 96a08e3d589d..99a0072cdc89 100644 --- a/sci-chemistry/tinker/Manifest +++ b/sci-chemistry/tinker/Manifest @@ -1,14 +1,14 @@ -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 -DIST tinker.tar.gz 8177555 RMD160 95f904f03f6a1767bbf73b00f326d19a164b7a1c SHA1 b42c5763958869894ee91fcd2ed4c5e03d8c1e5d SHA256 ad0cc9782dabdb0cce490fe26508761a36078e741f019090cbaa3e6cacf71055 -EBUILD tinker-4.2-r1.ebuild 3259 RMD160 c1f899c7ce8504f1aec060abc530331554d4ef75 SHA1 bea16b39b5396955bbe8152b42e50b15021d54ec SHA256 e981a75d5988fa1265c3ed50c64480dbbb77cd7cab0345b09ecfd4d79600d559 -MISC ChangeLog 2049 RMD160 5ca9c71394657c4c6172924e01a7171d7f9b72c6 SHA1 5855153b03ec4a16980826f2f718c1f7954ecc95 SHA256 a16e82cfa4643c436b65a17c614e232e510e7aec9796f3ffaf7c2e49466711c9 +DIST tinker-5.1.tar.gz 12996698 RMD160 469364ec2612fee658256f41dc1f18a2f158badd SHA1 3d89dd6beb9fd8a03d0e7c76bc06b384e5e3abc7 SHA256 2c9d6bfe578e6d613d4820b4dda4812cf44ad9acfd101c9393f22b17e750cc1b +EBUILD tinker-5.1.ebuild 1893 RMD160 58c69523a92d7e9d98758284010f15306790a058 SHA1 7e1934ff8e4e54c390e446755f37d68a9c76a2fa SHA256 1746907e4c9de3d3481334882829e1a56d3932d27b8f84a8a6564029b798a98a +MISC ChangeLog 2210 RMD160 9bb245303fb2512ec0f71dcbcfadc01bfc8c6b5d SHA1 9026aa769d22ab30bac7b2540a1ab1ef0c81117b SHA256 1c32cd764040c2643bf695a79fb3b0e08651d5606730cafc242eac76c523e6e1 MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852 -----BEGIN PGP SIGNATURE----- -Version: GnuPG v2.0.13 (GNU/Linux) +Version: GnuPG v2.0.14 (GNU/Linux) -iEYEARECAAYFAksmQ6oACgkQAiZjviIA2XgoXQCfUgwxzEcY/fC2bky75fMAbKGo -peYAoNk/LejxB3m/Ew4EnmoF+seIetVy -=WhI2 +iEYEARECAAYFAkt2/w8ACgkQgAnW8HDreRZPkwCgyUMK7ZcDzn/UDL/y4D6v8AvZ +DLUAnRLUuczl7xy91r03jaS5ibAtag4Q +=hr+t -----END PGP SIGNATURE----- diff --git a/sci-chemistry/tinker/tinker-4.2-r1.ebuild b/sci-chemistry/tinker/tinker-4.2-r1.ebuild deleted file mode 100644 index 6b91053dbf0a..000000000000 --- a/sci-chemistry/tinker/tinker-4.2-r1.ebuild +++ /dev/null @@ -1,121 +0,0 @@ -# Copyright 1999-2009 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/tinker-4.2-r1.ebuild,v 1.6 2009/12/14 13:55:26 flameeyes Exp $ - -inherit fortran toolchain-funcs - -FORTRAN="g77 gfortran ifc" - -DESCRIPTION="TINKER is a molecular modeling package that includes force fields for handing large molecules and large systems, such as AMBER and CHARMM. A Java based visualization front end is included." -HOMEPAGE="http://dasher.wustl.edu/tinker/" -SRC_URI="ftp://dasher.wustl.edu/pub/tinker.tar.gz" -IUSE="X" -LICENSE="Tinker" -SLOT="0" -KEYWORDS="~x86" - -# file collision, bug #279018 -DEPEND="!dev-util/diffuse - X? ( dev-java/sun-java3d-bin )" -S=${WORKDIR}/tinker/source - -src_compile() { - if use X; then - COMPGUI="./compgui.make" - LINK="./linkgui.make" - cp ../jar/linux/sockets.c . - else - LINK="./link.make" - fi - - COMPILE="./compile.make" - LIBRARY="./library.make" - - # Need to make sure all of the appropriate config files are in place - # for the build. - # This should be easily customizable for other Fortran compilers, e.g. pg77. - if [[ ${FORTRANC} == "ifc" ]]; then - cp ../linux/intel/* . - else - cp ../linux/gnu/* . - fi - - cp ../make/* . - - # Prep build scripts - if use X; then - sed -i \ - -e "s:-O3:${CFLAGS}:" \ - -e "s:gcc:$(tc-getCC):" \ - ${COMPGUI} - local JAVA_HOME=$(java-config --jdk-home) - local JAVA_LIB_PATH="${JAVA_HOME}/jre/lib/i386/client" - ln -s ${JAVA_LIB_PATH}/libjvm.so - sed -i -e "s:/local/java/j2sdk1.4.2_05:${JAVA_HOME}:g" ${COMPGUI} - sed -i -e "s:g77:${FORTRANC}:g" ${LINK} - fi - # Default to -O2 if FFLAGS is unset - sed -i -e "s:-O3 -ffast-math:${FFLAGS:- -O2}:" ${COMPILE} - sed -i -e "s:g77:${FORTRANC}:g" ${COMPILE} - - # Prep executable script - the one packaged with the distro is b0rked - if use X; then - echo 'java -Djava.library.path=$(java-config -i sun-java3d-bin) -cp $(java-config -p sun-java3d-bin):/usr/lib/tinker/ffe.jar ffe.Main' > tinker - fi - - einfo "Compiling ..." - if use X; then - ${COMPGUI} || die "GUI compile failed" - fi - ${COMPILE} || die "compile failed" - einfo "Building libraries ..." - ${LIBRARY} || die "library creation failed" - einfo "Linking ..." - ${LINK} || die "link failed" -} - -src_install() { - exeinto /usr/bin - - dodoc \ - ${WORKDIR}/tinker/doc/*.txt \ - ${WORKDIR}/tinker/doc/release-4.2 \ - ${WORKDIR}/tinker/doc/*.pdf - - if use X; then - dolib.so ${WORKDIR}/tinker/jar/linux/libffe.so || die - fi - - dolib.a libtinker.a || die - - insinto /usr/lib/tinker - if use X; then - doins ${WORKDIR}/tinker/jar/ffe.jar || die - fi - - for EXE in *.x; do - newexe ${EXE} ${EXE%.x} || die - done - - if use X; then - doexe tinker || die - fi - - docinto example - dodoc ${WORKDIR}/tinker/example/* - docinto test - dodoc ${WORKDIR}/tinker/test/* - - doexe ${WORKDIR}/tinker/perl/mdavg || die - - insinto /usr/share/tinker/params - doins ${WORKDIR}/tinker/params/* || die -} - -pkg_postinst() { - einfo "Tinker binaries installed to ${ROOT}usr/bin." - einfo "Parameter files installed to ${ROOT}usr/share/tinker/params." - einfo "Call the Java X front-end, Force-Field Explorer, with 'tinker.'" - einfo "It doesn't seem to detect installed Java3D yet, fixes welcome." - einfo "You must edit ${ROOT}usr/bin/tinker if you aren't using Blackdown." -} diff --git a/sci-chemistry/tinker/tinker-5.1.ebuild b/sci-chemistry/tinker/tinker-5.1.ebuild new file mode 100644 index 000000000000..54b88ccdadda --- /dev/null +++ b/sci-chemistry/tinker/tinker-5.1.ebuild @@ -0,0 +1,76 @@ +# Copyright 1999-2010 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/tinker/tinker-5.1.ebuild,v 1.1 2010/02/13 19:35:37 jlec Exp $ + +EAPI="2" +FORTRAN="gfortran ifc" + +inherit fortran + +DESCRIPTION="Molecular modeling package that includes force fields, such as AMBER and CHARMM." +HOMEPAGE="http://dasher.wustl.edu/tinker/" +SRC_URI="http://dasher.wustl.edu/tinker/downloads/tinker.tar.gz -> ${P}.tar.gz" + +SLOT="0" +LICENSE="Tinker" +KEYWORDS="~amd64 ~x86" +IUSE="" + +# RDEPEND="dev-java/j3d-core" +RESTRICT="mirror" + +S="${WORKDIR}"/tinker/source + +src_compile() { + LINK="./link.make" + COMPILE="./compile.make" + LIBRARY="./library.make" + + # Need to make sure all of the appropriate config files are in place + # for the build. + # This should be easily customizable for other Fortran compilers, e.g. pg77. + if [[ ${FORTRANC} == "ifort" ]]; then + cp ../linux/intel/* . + else + cp ../linux/gfortran/* . + fi + + cp ../make/* . + + # Prep build scripts + sed -i -e "s:gfortran:${FORTRANC} ${LDFLAGS}:g" ${LINK} + sed -r -i -e "s:^${FORTRANC}.+$:echo &\n&:" ${LINK} + + # Default to -O2 if FFLAGS is unset + sed -i -e "s:-O:${FFLAGS:- -O2}:" ${COMPILE} + sed -r -i -e "s:^${FORTRANC}.+$:echo &\n&:" ${COMPILE} + + einfo "Compiling ..." + ${COMPILE} || die "compile failed" + einfo "Building libraries ..." + ${LIBRARY} || die "library creation failed" + einfo "Linking ..." + ${LINK} || die "link failed" +} + +src_install() { + dodoc \ + "${WORKDIR}"/tinker/doc/{*.txt,announce/release-*,*.pdf,0README} || die + + dolib.a libtinker.a || die + + for EXE in *.x; do + newbin ${EXE} ${EXE%.x} || die + done + + docinto example + dodoc "${WORKDIR}"/tinker/example/* || die + + docinto test + dodoc "${WORKDIR}"/tinker/test/* || die + + dobin "${WORKDIR}"/tinker/perl/mdavg || die + + insinto /usr/share/tinker/params + doins "${WORKDIR}"/tinker/params/* || die +} |