diff options
author | V3n3RiX <venerix@redcorelinux.org> | 2017-10-09 18:53:29 +0100 |
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committer | V3n3RiX <venerix@redcorelinux.org> | 2017-10-09 18:53:29 +0100 |
commit | 4f2d7949f03e1c198bc888f2d05f421d35c57e21 (patch) | |
tree | ba5f07bf3f9d22d82e54a462313f5d244036c768 /sci-chemistry/prodecomp |
reinit the tree, so we can have metadata
Diffstat (limited to 'sci-chemistry/prodecomp')
-rw-r--r-- | sci-chemistry/prodecomp/Manifest | 5 | ||||
-rw-r--r-- | sci-chemistry/prodecomp/metadata.xml | 18 | ||||
-rw-r--r-- | sci-chemistry/prodecomp/prodecomp-3.0-r1.ebuild | 48 |
3 files changed, 71 insertions, 0 deletions
diff --git a/sci-chemistry/prodecomp/Manifest b/sci-chemistry/prodecomp/Manifest new file mode 100644 index 000000000000..f9d0e84abf08 --- /dev/null +++ b/sci-chemistry/prodecomp/Manifest @@ -0,0 +1,5 @@ +DIST prodecomp-3.0.tar.bz2 18377446 SHA256 097b97aa6503ff1aecd4147a6e3ef9997807773a7ef58aab8b10baf73b65e457 SHA512 8d23f174e125d4c7776432a37b063d2f39af8497050bd7f7ff358c67d509b1eef2c2865596efae632855fd583fb52c233b67d0e667c6c2a03ba6f5a2f2ac9b0d WHIRLPOOL c06f4bf32e3d5ff4f2b5f1b1c4fd03d7a5b734651707e6fc101ce0ea5ba17c9377edb60166c4e9313b616b37bd580febea01bf62a71e15389174b301c4d70738 +EBUILD prodecomp-3.0-r1.ebuild 1096 SHA256 c0b19eff8f2a631e8631d552bef915abea176e1addc8a9b13940e41943931462 SHA512 163404741f8cdfcc6e8c550850f79470d9a7c0accf73386351c5ce9ad2068fe0aed5316b346144b888cd5726f2b80312d1d5bcf3476c13b6009279e0c71b3362 WHIRLPOOL 4a9eab9f2b28c40dae5b82a04e5862b268ffc346bb1945242d1933a334af0e4708b42e0121a2ce586482bf99436825b7ebfa35ed84107a296e3a3c9203b99531 +MISC ChangeLog 2825 SHA256 ce5113fb958658dc20dd1b94a6dc83f97bec44dcdba7da84973e62af91385823 SHA512 9dc2bfa7780eef7f8ae393615ba79365cc68fa4ff790cfe0c13e2094ef1eb177928b559ef93f9a2f11c040653426ea19ae5986ab4b76c554a1f9f8a8e820f621 WHIRLPOOL 7096dff8745648e64bb7bcbd02fbcc22984e3cb861da3b914899306d98243f11cacf6a9cce936534e040740a9ab96758c10dd615d051a73af672d862f58ebeec +MISC ChangeLog-2015 482 SHA256 025278e6acf7ed39c0994dce0e6f89ab6ea98d1d4ed5726ddd0818c2ffc388b5 SHA512 ec14e5d7c8675f0e51a6903a7342162fd6d680965612cb116062bf9f3ea854827965cb33ac7b6d6889e0026d108407950e43ab59c30bbfa3d78f2c89f5140cd7 WHIRLPOOL e4daaf63bcbb1ff72206530a41661626ccb30e0721edb791ed3f7d973fec51c7c27f06ab909fc960800c63bf90773d4caf71ff6230663655a230565326ac3e9f +MISC metadata.xml 829 SHA256 e7455bd5bd2caf55d0e4a8ee8913a3b73fa803bf4c4ea3c393d6a30dcd4c3007 SHA512 5eeeb29cddc506a6eee1fa4b84cf047746450393421d5f8270d0757ff92d20f6976176f7e957c8e751b76b75750312ce756b0d15f43b43ad5de0fb94e46988ef WHIRLPOOL 7080b4ffac780286fd7706383b3cdf7e5cf85ae561d9e0e3a5f64ea676b1717f47761b84afad60a8d8b89c7efcd14d9b7d9caaea3c67354a1b03b98128289831 diff --git a/sci-chemistry/prodecomp/metadata.xml b/sci-chemistry/prodecomp/metadata.xml new file mode 100644 index 000000000000..46831628e89a --- /dev/null +++ b/sci-chemistry/prodecomp/metadata.xml @@ -0,0 +1,18 @@ +<?xml version="1.0" encoding="UTF-8"?> +<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> +<pkgmetadata> + <maintainer type="project"> + <email>sci-chemistry@gentoo.org</email> + <name>Gentoo Chemistry Project</name> + </maintainer> + <longdescription> + PRODECOMP (PROjection DECOMPosition) is a software tool for + decomposition of 2D projections of high-dimensional NMR spectra to a set + of components (defined in turn by one-dimensional "shapes"). + Simultaneous analysis of projections from one or several + high-dimensional experiments provide unambigous chemical shifts for + large spin systems. The latter can be used for backbone and side-chain + assignments as well as structural studies of proteins + (Malmodin and Billeter 2005; 2006; Staykova et al. 2008a,b). +</longdescription> +</pkgmetadata> diff --git a/sci-chemistry/prodecomp/prodecomp-3.0-r1.ebuild b/sci-chemistry/prodecomp/prodecomp-3.0-r1.ebuild new file mode 100644 index 000000000000..ad5fb6271a2b --- /dev/null +++ b/sci-chemistry/prodecomp/prodecomp-3.0-r1.ebuild @@ -0,0 +1,48 @@ +# Copyright 1999-2017 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=5 + +PYTHON_COMPAT=( python2_7 ) +PYTHON_REQ_USE="tk" + +inherit python-single-r1 + +DESCRIPTION="Decomposition-based analysis of NMR projections" +HOMEPAGE="http://www.lundberg.gu.se/nmr/software.php?program=PRODECOMP" +SRC_URI="mirror://gentoo/${P}.tar.bz2" + +SLOT="0" +LICENSE="GPL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="examples" +REQUIRED_USE="${PYTHON_REQUIRED_USE}" + +DEPEND="${PYTHON_DEPS}" +RDEPEND="${DEPEND} + sci-libs/scipy[${PYTHON_USEDEP}]" + +S="${WORKDIR}"/NMRProjAnalys + +src_install() { + python_export + if use examples; then + insinto /usr/share/${PN} + doins -r ExampleData Results + fi + + dodoc ProjTools/Manual.pdf + rm -rf ProjTools/Manual.pdf ProdecompOutput || die + + python_moduleinto ${PN} + python_domodule ProjTools/. + python_optimize + + cat >> "${T}"/${PN} <<- EOF + #!/bin/bash + ${PYTHON} -O $(python_get_sitedir)/${PN}/ProjAnalys.py \$@ + EOF + dobin "${T}"/${PN} + + dosym ../../../../share/doc/${PF}/Manual.pdf "${PYTHON_SITEDIR##${EPREFIX}}"/${PN}/Manual.pdf +} |