From 4f2d7949f03e1c198bc888f2d05f421d35c57e21 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Mon, 9 Oct 2017 18:53:29 +0100 Subject: reinit the tree, so we can have metadata --- sci-chemistry/relax/Manifest | 5 +++ sci-chemistry/relax/metadata.xml | 30 +++++++++++++ sci-chemistry/relax/relax-4.0.0-r1.ebuild | 71 +++++++++++++++++++++++++++++++ 3 files changed, 106 insertions(+) create mode 100644 sci-chemistry/relax/Manifest create mode 100644 sci-chemistry/relax/metadata.xml create mode 100644 sci-chemistry/relax/relax-4.0.0-r1.ebuild (limited to 'sci-chemistry/relax') diff --git a/sci-chemistry/relax/Manifest b/sci-chemistry/relax/Manifest new file mode 100644 index 000000000000..1f814f2bbae5 --- /dev/null +++ b/sci-chemistry/relax/Manifest @@ -0,0 +1,5 @@ +DIST relax-4.0.0.src.tar.bz2 105659752 SHA256 4bd27341196d7bf963b269ef41d89b9ac1e1a21200f7911e7c27900d2c0f16d9 SHA512 28b5ddab2c83f95d7e1a502d05b5d3c93337fece68a1fef95ec8978f61fccf24cb37528cfef27cb20d132033535f4120b23cc76a75f34f52b27df17116351f8e WHIRLPOOL 438859c8970f4f16fa9fdf59f7630e3cb07eb0279971b53fa29f6da081c8b3965db0e3f9000efa47d285e44579641222fd74d04b837e453847a1b4dd72acf479 +EBUILD relax-4.0.0-r1.ebuild 1567 SHA256 6987d7acbafc202ec42d7633982589d1aaa2c66d4e5bf7e2586f3ddec72e714c SHA512 4b334b6c1c64a8495d716e4d9032f79c24201e07b87a8a555412677c70e5794456c662364c9b3d839b65248cf8f31f091540575f6ba5a72518964e9078a3ab32 WHIRLPOOL d8b527988dde4978933861e7553054c723193c9b83212088141d9a7872d20913d2e2caebc649ee2bcb9b3e2a9b94e301d60d98e4946459b62330adbc6621e43b +MISC ChangeLog 3538 SHA256 bb2b7ec4fd34c23d1f7b62b4c92366193c74f884a0466c2932df786e9ac2d11f SHA512 3b7572ca6194977e2a28791aa730c153262b26d4a96a8a78b772dcca302a2e450c0e69a6666973d96c592cf38bddbddb18d0e76bb3c373ad7ff4d59d7161229a WHIRLPOOL 524cbf1e96befab2491753eb29336922baaba9bf63b3134dd652e2c6d90b994c31c2543e25d5a5a01c468be4620b8f4b5fc9f3c11df4603f7f69e1120681b6af +MISC ChangeLog-2015 5910 SHA256 ca1e61f25d122fcfab4dcce6a54eab30fa2478303cd3731084fccc4dd9ec5bef SHA512 451b1db88327f0cbf9d8f94e37bd85c4e322165896ced5ce6897547a5600462c0fd01353f55376fc16cebede70379e6084672faf14c54aba24793a19d9066301 WHIRLPOOL 94148badb0db4e84134b38a184b075122fcfc8e6a0c3ee1771f84d6dd0fb2253553b4b31cb27c0cadf10a3ec2b173b4ac8496933033f855608ee0cfd336fed28 +MISC metadata.xml 1352 SHA256 930b174d7d5effaac775b58fc5784d05174ea87bb7a511121d272142290474fd SHA512 eec9d6ca6355a21224554e166ea618a25c1c80fdfe65b66d64437a8824f412d98c29a9f1fa8492175843ed635c78e541841af52a3620c856e73c5d30cce113f5 WHIRLPOOL cc5ff0846acdb5311958d9d79d5e746f09fdb19e1c62785df7e048dd908a749bd49ccbb9a09ec37761e7d685206992de8c6bcf101c0a579430ee8c6ed0b64232 diff --git a/sci-chemistry/relax/metadata.xml b/sci-chemistry/relax/metadata.xml new file mode 100644 index 000000000000..b9c92032837c --- /dev/null +++ b/sci-chemistry/relax/metadata.xml @@ -0,0 +1,30 @@ + + + + + sci-chemistry@gentoo.org + Gentoo Chemistry Project + + +The program relax is a software package designed for the study of molecular +dynamics through the analysis of experimental NMR data. Organic molecules, +proteins, RNA, DNA, sugars, and other biomolecules are all supported. It +was originally written for the model-free analysis of protein dynamics, +though its scope has been significantly expanded. + +relax is a community driven project created by NMR spectroscopists for +NMR spectroscopists. It supports a diverse range of analyses: + +Model-free analysis - the Lipari and Szabo model-free analysis of NMR + relaxation data. +R1 and R2 - the exponential curve fitting for the calculation of the + Rx NMR relaxation rates. +NOE - the calculation of the steady-state NOE NMR relaxation data. +Consistency testing of multiple field NMR relaxation data. +RSDM - Reduced Spectral Density Mapping. +Frame order and N-state model - study of domain motions via the N-state + model and frame order dynamics theories using anisotropic + NMR parameters such as RDCs and PCSs. +Stereochemistry investigations. + + diff --git a/sci-chemistry/relax/relax-4.0.0-r1.ebuild b/sci-chemistry/relax/relax-4.0.0-r1.ebuild new file mode 100644 index 000000000000..c08c298b59f4 --- /dev/null +++ b/sci-chemistry/relax/relax-4.0.0-r1.ebuild @@ -0,0 +1,71 @@ +# Copyright 1999-2015 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=5 + +PYTHON_COMPAT=( python2_7 ) + +WX_GTK_VER="3.0" + +inherit eutils multiprocessing python-single-r1 scons-utils toolchain-funcs wxwidgets virtualx + +DESCRIPTION="Molecular dynamics by NMR data analysis" +HOMEPAGE="http://www.nmr-relax.com/" +SRC_URI="http://download.gna.org/relax/${P}.src.tar.bz2" + +SLOT="0" +LICENSE="GPL-2" +KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +IUSE="test" + +REQUIRED_USE="${PYTHON_REQUIRED_USE}" + +RDEPEND=" + ${PYTHON_DEPS} + dev-python/Numdifftools[${PYTHON_USEDEP}] + dev-python/matplotlib[${PYTHON_USEDEP}] + dev-python/numpy[${PYTHON_USEDEP}] + dev-python/wxpython:${WX_GTK_VER}[${PYTHON_USEDEP}] + sci-chemistry/molmol + sci-chemistry/pymol[${PYTHON_USEDEP}] + sci-chemistry/vmd + >=sci-libs/bmrblib-1.0.3[${PYTHON_USEDEP}] + >=sci-libs/minfx-1.0.11[${PYTHON_USEDEP}] + sci-libs/scipy[${PYTHON_USEDEP}] + sci-visualization/grace + sci-visualization/opendx + x11-libs/wxGTK:${WX_GTK_VER}[X]" +DEPEND="${RDEPEND} + media-gfx/pngcrush + test? ( ${RDEPEND} ) + " + +pkg_setup() { + python-single-r1_pkg_setup +} + +src_prepare() { + rm -rf minfx bmrblib extern/numdifftools || die + tc-export CC + need-wxwidgets unicode +} + +src_compile() { + escons +} + +src_test() { + VIRTUALX_COMMAND="${EPYTHON} ./${PN}.py -x --traceback" + virtualmake +} + +src_install() { + dodoc README docs/{CHANGES,COMMITTERS,JOBS,relax.pdf} + + python_moduleinto ${PN} + python_domodule * + + rm ${PN} README || die + + make_wrapper ${PN}-nmr "${EPYTHON} $(python_get_sitedir)/${PN}/${PN}.py $@" +} -- cgit v1.2.3