mirror of
https://github.com/gentoo-mirror/gentoo.git
synced 2026-08-06 00:48:18 -07:00
sci-chemistry{,libs}/*: drop last-rited packages
Signed-off-by: Aaron Bauman <bman@gentoo.org>
This commit is contained in:
@@ -341,18 +341,6 @@ www-servers/thin
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# Removal in 30 days. Bug #697376.
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app-text/scrollkeeper
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# Michał Górny <mgorny@gentoo.org> (2019-10-19)
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# sci-chemistry/ccpn is unfetchable and mirror-restricted.
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# sci-chemistry/aria is its reverse dependency which can't be installed
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# as a result.
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# sci-chemistry/cns is fetch-restricted and the package request form
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# is dead. Also, its only dependency is aria.
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# Removal in 30 days. Bug #695784.
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sci-chemistry/aria
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sci-chemistry/ccpn
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sci-libs/ccpn-data
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sci-chemistry/cns
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# Michał Górny <mgorny@gentoo.org> (2019-10-19)
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# The Linux installer/update is unfetchable, and can't be redistributed.
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# Removal in 30 days. Bug #695778.
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@@ -1 +0,0 @@
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DIST aria2.3.2_08.26.2013.tar.gz 1878602 BLAKE2B 3044192853c0ed0653d20fea959d3b01321f559845c555289658f93b65e9148f8cd0f59619e8690887b2811d613e6cc2f67b67af7d84ade4b8fc18403367086c SHA512 a6d8c45218f5d494174587a5f8f1feec940ac8cc4cd7b707dac65b2378219ecf27967e70807e6cb7ae22a7d4aec7239af763f077ad7183c078b1991cac71bc3e
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@@ -1,88 +0,0 @@
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# Copyright 1999-2019 Gentoo Authors
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# Distributed under the terms of the GNU General Public License v2
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EAPI=5
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PYTHON_COMPAT=( python2_7 )
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PYTHON_REQ_USE="tk"
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inherit eutils python-single-r1 versionator
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MY_P="${PN}$(get_version_component_range 1-2 ${PV})"
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DATE="08.26.2013"
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DESCRIPTION="Automated NOE assignment and NMR structure calculation"
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HOMEPAGE="http://aria.pasteur.fr/"
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SRC_URI="http://aria.pasteur.fr/archives/${MY_P}.2_${DATE}.tar.gz"
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SLOT="0"
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LICENSE="cns"
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KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
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IUSE="examples"
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REQUIRED_USE="${PYTHON_REQUIRED_USE}"
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RDEPEND="
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${PYTHON_DEPS}
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dev-tcltk/tix
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dev-lang/tk:0=
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>=dev-python/numpy-1.1[${PYTHON_USEDEP}]
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dev-python/matplotlib[${PYTHON_USEDEP},tk]
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>=sci-chemistry/cns-1.2.1-r7[aria,openmp]
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>=sci-chemistry/ccpn-2.2[${PYTHON_USEDEP}]
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sci-chemistry/clashlist
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sci-chemistry/procheck
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sci-libs/clashscore-db"
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DEPEND="${RDEPEND}"
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RESTRICT="fetch"
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S="${WORKDIR}/${MY_P}"
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pkg_nofetch(){
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einfo "Go to http://aria.pasteur.fr/archives/aria2.3.2.tar.gz/view, download ${A}"
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einfo "and place it into your DISTDIR directory."
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}
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pkg_setup() {
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python-single-r1_pkg_setup
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}
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src_test(){
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export CCPNMR_TOP_DIR=$(python_get_sitedir)
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export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
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${PYTHON} check.py || die
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}
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src_install(){
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python_moduleinto ${PN}
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python_domodule src aria2.py
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python_moduleinto ${PN}/cns
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python_domodule cns/{protocols,toppar,src/helplib}
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if use examples; then
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insinto /usr/share/${P}/
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doins -r examples
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fi
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# ENV
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cat >> "${T}"/20aria <<- EOF
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ARIA2="$(python_get_sitedir)/${PN}"
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EOF
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doenvd "${T}"/20aria
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# Launch Wrapper
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cat >> "${T}"/aria <<- EOF
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#!/bin/sh
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export CCPNMR_TOP_DIR="$(python_get_sitedir)"
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export PYTHONPATH="$(python_get_sitedir)/ccpn/python"
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exec "${PYTHON}" -O "\${ARIA2}"/aria2.py \$@
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EOF
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dobin "${T}"/aria
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dosym aria /usr/bin/aria2
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dodoc README
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python_optimize "${D}/$(python_get_sitedir)"
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}
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@@ -1,8 +0,0 @@
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<?xml version="1.0" encoding="UTF-8"?>
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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
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<pkgmetadata>
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<maintainer type="project">
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<email>sci-chemistry@gentoo.org</email>
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<name>Gentoo Chemistry Project</name>
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</maintainer>
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</pkgmetadata>
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@@ -1,6 +0,0 @@
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DIST analysis2.4.1.tar.gz 36088236 BLAKE2B 8aaf4ffe5a8dc7a6b805a7a66e163cb03b0fc8a45617ebf892268a2f3658e49c48e3c2de4ea654a840eef2c01cf3a3f28f45e053697e68bbc83ce22d19a29cf3 SHA512 db44468c360d51815614fe0055505001c0a7a722f980c2c049c00524672bdfd4a507134ce1d68b29ebf622ffe94e0c9bb9685fea5b3441790b997a64f78c0dc1
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DIST analysis2.4.2.tar.gz 36390919 BLAKE2B 5e7fa44b2029d834ef634b2cd9f2c34d7e6dbfd3e257b9344cff92d13750a21325a2a2f82eb072ae385c528a7406796959c8201edbc1422bc54a17e176d7db33 SHA512 694faefd3c085b559b6bb4729141a9ab885334f578bfbb0ebf260366dbca38c31738d5f5af50b5c7ea16b304b27adf80411082859796a5afeec630c36d56bd8b
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DIST ccpn-update-2.4.1-150226.patch.xz 10732 BLAKE2B 9f31bd16e7a866b016c5db8b837e3ee926d2db7cd3b15e7cd32fe00f7723e511214d36221ba86651e79223f0a1d30e2402aa446eb063a078b989102032ae743b SHA512 60eb4acf6179f80207a72076ff5d5d733d3c3e804c1ce0a48701dd6e923146af49cd6759a529c8125f4b26eb3f8f83b35acc0c48b88a3e3034b25b5438a04feb
|
||||
DIST ccpn-update-2.4.2-150325.patch.xz 2096 BLAKE2B 589c8129d2e1df6231412cd1398823208cbdc7307f63f3a5480a65e428aeb0b6411b9110ddd380ad37addd2ea9118bc6156662c5fd80a7eee362f53fd417e724 SHA512 c544e0a4a93d0e3275a22d07d21bf3bb5ed90cf041f40bf08fbc687b431640ad5c56180eadd4b43e4023b08ef42afe5a874423becc6f9313a0b1f642a4b97873
|
||||
DIST ccpn-update-2.4.2-150413.patch.xz 3132 BLAKE2B f4d55e4b301df4500f29d281de2b274f7912d61d1ad54fedf992e76dd254e86dcb2e9d2a2f4d58ce028d4c9df6bedad847a9e72bef7627800c2d31cc7c43909e SHA512 99893ca009ff76b015017b29cfd97e0ae935ed2d62aa5a99d52dd9a5f22cf0d369e5019273fe3c3811c28b32568721fb64f71c5927eb57d0cc91dcea44b0288d
|
||||
DIST ccpn-update-2.4.2-150421.patch.xz 3788 BLAKE2B 125eed69e2593e0ab64e6d3cdcee026c4af067c3aa2e9742b033741cc65cc0391fb86c825b372c02dcd549ca260196fd4e8938516d218653d3db80f60ce9caf2 SHA512 0e8a10b6d9721b52574cd2fe0413dca0fac32a948eb31d3db6e2c4d4f7d85c341e8d53d70954341792ea598a37ec87e4392a615e1c2f6f8bbfc0e42a750be648
|
||||
@@ -1,165 +0,0 @@
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# Copyright 1999-2015 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
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||||
|
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PYTHON_COMPAT=( python2_7 )
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PYTHON_REQ_USE="ssl,tk"
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inherit eutils flag-o-matic multilib portability python-single-r1 toolchain-funcs versionator
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PATCHSET="${PV##*_p}"
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MY_PN="${PN}mr"
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MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
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MY_MAJOR="$(get_version_component_range 1-3)"
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DESCRIPTION="The Collaborative Computing Project for NMR"
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HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
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SRC_URI="http://www-old.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
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[[ -n ${PATCHSET} ]] \
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&& SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
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SLOT="0"
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LICENSE="|| ( CCPN LGPL-2.1 )"
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||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
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IUSE="+opengl"
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REQUIRED_USE="${PYTHON_REQUIRED_USE}"
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||||
|
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RDEPEND="
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${PYTHON_DEPS}
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dev-lang/tk:0=[threads]
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dev-python/numpy[${PYTHON_USEDEP}]
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dev-tcltk/tix
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=sci-libs/ccpn-data-"${MY_MAJOR}"*[${PYTHON_USEDEP}]
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sci-biology/psipred
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x11-libs/libXext
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x11-libs/libX11
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opengl? (
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media-libs/freeglut
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||||
dev-python/pyglet[${PYTHON_USEDEP}]
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||||
)"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
RESTRICT="mirror"
|
||||
|
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S="${WORKDIR}"/${MY_PN}/${MY_PN}$(get_version_component_range 1-2)
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|
||||
src_prepare() {
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[[ -n ${PATCHSET} ]] && \
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EPATCH_OPTS="-p2" epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
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epatch "${FILESDIR}"/2.3.1-parallel.patch
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append-lfs-flags
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sed \
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-e "/PSIPRED_DIR/s:'data':'share/psipred/data':g" \
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||||
-e "s:weights_s:weights:g" \
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-i python/ccpnmr/analysis/wrappers/Psipred.py || die
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||||
|
||||
local tk_ver
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||||
local myconf
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||||
|
||||
tk_ver="$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)"
|
||||
|
||||
if use opengl; then
|
||||
GLUT_NEED_INIT="-DNEED_GLUT_INIT"
|
||||
IGNORE_GL_FLAG=""
|
||||
GL_FLAG="-DUSE_GL_TRUE"
|
||||
GL_DIR="${EPREFIX}/usr"
|
||||
GL_LIB="-lglut -lGLU -lGL"
|
||||
GL_INCLUDE_FLAGS="-I\$(GL_DIR)/include"
|
||||
GL_LIB_FLAGS=""
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||||
else
|
||||
IGNORE_GL_FLAG="-DIGNORE_GL"
|
||||
GL_FLAG="-DUSE_GL_FALSE"
|
||||
fi
|
||||
|
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GLUT_NOT_IN_GL=""
|
||||
GLUT_FLAG="\$(GLUT_NEED_INIT) \$(GLUT_NOT_IN_GL)"
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|
||||
rm -rf data model doc license || die
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||||
|
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sed \
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||||
-e "s|/usr|${EPREFIX}/usr|g" \
|
||||
-e "s|^\(CC =\).*|\1 $(tc-getCC)|g" \
|
||||
-e "s|^\(OPT_FLAG =\).*|\1 ${CPPFLAGS} ${CFLAGS}|g" \
|
||||
-e "s|^\(LINK_FLAGS =.*\)|\1 ${LDFLAGS}|g" \
|
||||
-e "s|^\(IGNORE_GL_FLAG =\).*|\1 ${IGNORE_GL_FLAG}|g" \
|
||||
-e "s|^\(GL_FLAG =\).*|\1 ${GL_FLAG}|g" \
|
||||
-e "s|^\(GL_DIR =\).*|\1 ${GL_DIR}|g" \
|
||||
-e "s|^\(GL_LIB =\).*|\1 ${GL_LIB}|g" \
|
||||
-e "s|^\(GL_LIB_FLAGS =\).*|\1 ${GL_LIB_FLAGS}|g" \
|
||||
-e "s|^\(GL_INCLUDE_FLAGS =\).*|\1 ${GL_INCLUDE_FLAGS}|g" \
|
||||
-e "s|^\(GLUT_NEED_INIT =\).*|\1 ${GLUT_NEED_INIT}|g" \
|
||||
-e "s|^\(GLUT_NOT_IN_GL =\).*|\1|g" \
|
||||
-e "s|^\(X11_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TCL_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TK_LIB =\).*|\1 -ltk|g" \
|
||||
-e "s|^\(TK_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(PYTHON_INCLUDE_FLAGS =\).*|\1 -I$(python_get_includedir)|g" \
|
||||
-e "s|^\(PYTHON_LIB =\).*|\1 -l${EPYTHON}|g" \
|
||||
c/environment_default.txt > c/environment.txt || die
|
||||
|
||||
sed \
|
||||
-e 's:ln -s:cp -f:g' \
|
||||
-i $(find python -name linkSharedObjs) || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
emake -C c all
|
||||
emake -C c links
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local libdir
|
||||
local tkver
|
||||
local _wrapper
|
||||
|
||||
find . -name "*.pyc" -type f -delete || die
|
||||
|
||||
libdir=$(get_libdir)
|
||||
tkver=$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)
|
||||
|
||||
_wrapper="analysis dangle dataShifter depositionFileImporter eci formatConverter pipe2azara xeasy2azara extendNmr"
|
||||
for wrapper in ${_wrapper}; do
|
||||
sed \
|
||||
-e "s|gentoo_sitedir|$(python_get_sitedir)|g" \
|
||||
-e "s|gentoolibdir|${EPREFIX}/usr/${libdir}|g" \
|
||||
-e "s|gentootk|${EPREFIX}/usr/${libdir}/tk${tkver}|g" \
|
||||
-e "s|gentootcl|${EPREFIX}/usr/${libdir}/tclk${tkver}|g" \
|
||||
-e "s|gentoopython|${EPYTHON}|g" \
|
||||
-e "s|gentoousr|${EPREFIX}/usr|g" \
|
||||
-e "s|//|/|g" \
|
||||
"${FILESDIR}"/${wrapper} > "${T}"/${wrapper} || die "Fail fix ${wrapper}"
|
||||
dobin "${T}"/${wrapper}
|
||||
done
|
||||
|
||||
local in_path=$(python_get_sitedir)/${PN}
|
||||
local files
|
||||
local pydocs
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
rm -rf ${pydocs} || die
|
||||
|
||||
for i in python/memops/format/compatibility/{Converters,part2/Converters2}.py; do
|
||||
sed \
|
||||
-e 's|#from __future__|from __future__|g' \
|
||||
-i ${i} || die
|
||||
done
|
||||
|
||||
dodir ${in_path#${EPREFIX}}/c
|
||||
|
||||
ebegin "Installing main files"
|
||||
python_moduleinto ${PN}
|
||||
python_domodule python
|
||||
eend
|
||||
|
||||
ebegin "Adjusting permissions"
|
||||
for _file in $(find "${ED}" -type f -name "*so"); do
|
||||
chmod 755 ${_file}
|
||||
done
|
||||
eend
|
||||
python_optimize
|
||||
}
|
||||
@@ -1,165 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
PYTHON_REQ_USE="ssl,tk"
|
||||
|
||||
inherit eutils flag-o-matic multilib portability python-single-r1 toolchain-funcs versionator
|
||||
|
||||
#PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www-old.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] \
|
||||
&& SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="+opengl"
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
dev-lang/tk:0=[threads]
|
||||
dev-python/numpy[${PYTHON_USEDEP}]
|
||||
dev-tcltk/tix
|
||||
=sci-libs/ccpn-data-"${MY_MAJOR}"*[${PYTHON_USEDEP}]
|
||||
sci-biology/psipred
|
||||
x11-libs/libXext
|
||||
x11-libs/libX11
|
||||
opengl? (
|
||||
media-libs/freeglut
|
||||
dev-python/pyglet[${PYTHON_USEDEP}]
|
||||
)"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
RESTRICT="mirror"
|
||||
|
||||
S="${WORKDIR}"/${MY_PN}/${MY_PN}$(get_version_component_range 1-2)
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
EPATCH_OPTS="-p2" epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
|
||||
epatch "${FILESDIR}"/2.3.1-parallel.patch
|
||||
|
||||
append-lfs-flags
|
||||
|
||||
sed \
|
||||
-e "/PSIPRED_DIR/s:'data':'share/psipred/data':g" \
|
||||
-e "s:weights_s:weights:g" \
|
||||
-i python/ccpnmr/analysis/wrappers/Psipred.py || die
|
||||
|
||||
local tk_ver
|
||||
local myconf
|
||||
|
||||
tk_ver="$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)"
|
||||
|
||||
if use opengl; then
|
||||
GLUT_NEED_INIT="-DNEED_GLUT_INIT"
|
||||
IGNORE_GL_FLAG=""
|
||||
GL_FLAG="-DUSE_GL_TRUE"
|
||||
GL_DIR="${EPREFIX}/usr"
|
||||
GL_LIB="-lglut -lGLU -lGL"
|
||||
GL_INCLUDE_FLAGS="-I\$(GL_DIR)/include"
|
||||
GL_LIB_FLAGS=""
|
||||
else
|
||||
IGNORE_GL_FLAG="-DIGNORE_GL"
|
||||
GL_FLAG="-DUSE_GL_FALSE"
|
||||
fi
|
||||
|
||||
GLUT_NOT_IN_GL=""
|
||||
GLUT_FLAG="\$(GLUT_NEED_INIT) \$(GLUT_NOT_IN_GL)"
|
||||
|
||||
rm -rf data model doc license || die
|
||||
|
||||
sed \
|
||||
-e "s|/usr|${EPREFIX}/usr|g" \
|
||||
-e "s|^\(CC =\).*|\1 $(tc-getCC)|g" \
|
||||
-e "s|^\(OPT_FLAG =\).*|\1 ${CPPFLAGS} ${CFLAGS}|g" \
|
||||
-e "s|^\(LINK_FLAGS =.*\)|\1 ${LDFLAGS}|g" \
|
||||
-e "s|^\(IGNORE_GL_FLAG =\).*|\1 ${IGNORE_GL_FLAG}|g" \
|
||||
-e "s|^\(GL_FLAG =\).*|\1 ${GL_FLAG}|g" \
|
||||
-e "s|^\(GL_DIR =\).*|\1 ${GL_DIR}|g" \
|
||||
-e "s|^\(GL_LIB =\).*|\1 ${GL_LIB}|g" \
|
||||
-e "s|^\(GL_LIB_FLAGS =\).*|\1 ${GL_LIB_FLAGS}|g" \
|
||||
-e "s|^\(GL_INCLUDE_FLAGS =\).*|\1 ${GL_INCLUDE_FLAGS}|g" \
|
||||
-e "s|^\(GLUT_NEED_INIT =\).*|\1 ${GLUT_NEED_INIT}|g" \
|
||||
-e "s|^\(GLUT_NOT_IN_GL =\).*|\1|g" \
|
||||
-e "s|^\(X11_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TCL_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TK_LIB =\).*|\1 -ltk|g" \
|
||||
-e "s|^\(TK_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(PYTHON_INCLUDE_FLAGS =\).*|\1 -I$(python_get_includedir)|g" \
|
||||
-e "s|^\(PYTHON_LIB =\).*|\1 -l${EPYTHON}|g" \
|
||||
c/environment_default.txt > c/environment.txt || die
|
||||
|
||||
sed \
|
||||
-e 's:ln -s:cp -f:g' \
|
||||
-i $(find python -name linkSharedObjs) || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
emake -C c all
|
||||
emake -C c links
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local libdir
|
||||
local tkver
|
||||
local _wrapper
|
||||
|
||||
find . -name "*.pyc" -type f -delete || die
|
||||
|
||||
libdir=$(get_libdir)
|
||||
tkver=$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)
|
||||
|
||||
_wrapper="analysis dangle dataShifter depositionFileImporter eci formatConverter pipe2azara xeasy2azara extendNmr"
|
||||
for wrapper in ${_wrapper}; do
|
||||
sed \
|
||||
-e "s|gentoo_sitedir|$(python_get_sitedir)|g" \
|
||||
-e "s|gentoolibdir|${EPREFIX}/usr/${libdir}|g" \
|
||||
-e "s|gentootk|${EPREFIX}/usr/${libdir}/tk${tkver}|g" \
|
||||
-e "s|gentootcl|${EPREFIX}/usr/${libdir}/tclk${tkver}|g" \
|
||||
-e "s|gentoopython|${EPYTHON}|g" \
|
||||
-e "s|gentoousr|${EPREFIX}/usr|g" \
|
||||
-e "s|//|/|g" \
|
||||
"${FILESDIR}"/${wrapper} > "${T}"/${wrapper} || die "Fail fix ${wrapper}"
|
||||
dobin "${T}"/${wrapper}
|
||||
done
|
||||
|
||||
local in_path=$(python_get_sitedir)/${PN}
|
||||
local files
|
||||
local pydocs
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
rm -rf ${pydocs} || die
|
||||
|
||||
for i in python/memops/format/compatibility/{Converters,part2/Converters2}.py; do
|
||||
sed \
|
||||
-e 's|#from __future__|from __future__|g' \
|
||||
-i ${i} || die
|
||||
done
|
||||
|
||||
dodir ${in_path#${EPREFIX}}/c
|
||||
|
||||
ebegin "Installing main files"
|
||||
python_moduleinto ${PN}
|
||||
python_domodule python
|
||||
eend
|
||||
|
||||
ebegin "Adjusting permissions"
|
||||
for _file in $(find "${ED}" -type f -name "*so"); do
|
||||
chmod 755 ${_file}
|
||||
done
|
||||
eend
|
||||
python_optimize
|
||||
}
|
||||
@@ -1,165 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
PYTHON_REQ_USE="ssl,tk"
|
||||
|
||||
inherit eutils flag-o-matic multilib portability python-single-r1 toolchain-funcs versionator
|
||||
|
||||
PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www-old.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] \
|
||||
&& SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="+opengl"
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
dev-lang/tk:0=[threads]
|
||||
dev-python/numpy[${PYTHON_USEDEP}]
|
||||
dev-tcltk/tix
|
||||
=sci-libs/ccpn-data-"${MY_MAJOR}"*[${PYTHON_USEDEP}]
|
||||
sci-biology/psipred
|
||||
x11-libs/libXext
|
||||
x11-libs/libX11
|
||||
opengl? (
|
||||
media-libs/freeglut
|
||||
dev-python/pyglet[${PYTHON_USEDEP}]
|
||||
)"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
RESTRICT="mirror"
|
||||
|
||||
S="${WORKDIR}"/${MY_PN}/${MY_PN}$(get_version_component_range 1-2)
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
EPATCH_OPTS="-p2" epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
|
||||
epatch "${FILESDIR}"/2.3.1-parallel.patch
|
||||
|
||||
append-lfs-flags
|
||||
|
||||
sed \
|
||||
-e "/PSIPRED_DIR/s:'data':'share/psipred/data':g" \
|
||||
-e "s:weights_s:weights:g" \
|
||||
-i python/ccpnmr/analysis/wrappers/Psipred.py || die
|
||||
|
||||
local tk_ver
|
||||
local myconf
|
||||
|
||||
tk_ver="$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)"
|
||||
|
||||
if use opengl; then
|
||||
GLUT_NEED_INIT="-DNEED_GLUT_INIT"
|
||||
IGNORE_GL_FLAG=""
|
||||
GL_FLAG="-DUSE_GL_TRUE"
|
||||
GL_DIR="${EPREFIX}/usr"
|
||||
GL_LIB="-lglut -lGLU -lGL"
|
||||
GL_INCLUDE_FLAGS="-I\$(GL_DIR)/include"
|
||||
GL_LIB_FLAGS=""
|
||||
else
|
||||
IGNORE_GL_FLAG="-DIGNORE_GL"
|
||||
GL_FLAG="-DUSE_GL_FALSE"
|
||||
fi
|
||||
|
||||
GLUT_NOT_IN_GL=""
|
||||
GLUT_FLAG="\$(GLUT_NEED_INIT) \$(GLUT_NOT_IN_GL)"
|
||||
|
||||
rm -rf data model doc license || die
|
||||
|
||||
sed \
|
||||
-e "s|/usr|${EPREFIX}/usr|g" \
|
||||
-e "s|^\(CC =\).*|\1 $(tc-getCC)|g" \
|
||||
-e "s|^\(OPT_FLAG =\).*|\1 ${CPPFLAGS} ${CFLAGS}|g" \
|
||||
-e "s|^\(LINK_FLAGS =.*\)|\1 ${LDFLAGS}|g" \
|
||||
-e "s|^\(IGNORE_GL_FLAG =\).*|\1 ${IGNORE_GL_FLAG}|g" \
|
||||
-e "s|^\(GL_FLAG =\).*|\1 ${GL_FLAG}|g" \
|
||||
-e "s|^\(GL_DIR =\).*|\1 ${GL_DIR}|g" \
|
||||
-e "s|^\(GL_LIB =\).*|\1 ${GL_LIB}|g" \
|
||||
-e "s|^\(GL_LIB_FLAGS =\).*|\1 ${GL_LIB_FLAGS}|g" \
|
||||
-e "s|^\(GL_INCLUDE_FLAGS =\).*|\1 ${GL_INCLUDE_FLAGS}|g" \
|
||||
-e "s|^\(GLUT_NEED_INIT =\).*|\1 ${GLUT_NEED_INIT}|g" \
|
||||
-e "s|^\(GLUT_NOT_IN_GL =\).*|\1|g" \
|
||||
-e "s|^\(X11_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TCL_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TK_LIB =\).*|\1 -ltk|g" \
|
||||
-e "s|^\(TK_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(PYTHON_INCLUDE_FLAGS =\).*|\1 -I$(python_get_includedir)|g" \
|
||||
-e "s|^\(PYTHON_LIB =\).*|\1 -l${EPYTHON}|g" \
|
||||
c/environment_default.txt > c/environment.txt || die
|
||||
|
||||
sed \
|
||||
-e 's:ln -s:cp -f:g' \
|
||||
-i $(find python -name linkSharedObjs) || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
emake -C c all
|
||||
emake -C c links
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local libdir
|
||||
local tkver
|
||||
local _wrapper
|
||||
|
||||
find . -name "*.pyc" -type f -delete || die
|
||||
|
||||
libdir=$(get_libdir)
|
||||
tkver=$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)
|
||||
|
||||
_wrapper="analysis dangle dataShifter depositionFileImporter eci formatConverter pipe2azara xeasy2azara extendNmr"
|
||||
for wrapper in ${_wrapper}; do
|
||||
sed \
|
||||
-e "s|gentoo_sitedir|$(python_get_sitedir)|g" \
|
||||
-e "s|gentoolibdir|${EPREFIX}/usr/${libdir}|g" \
|
||||
-e "s|gentootk|${EPREFIX}/usr/${libdir}/tk${tkver}|g" \
|
||||
-e "s|gentootcl|${EPREFIX}/usr/${libdir}/tclk${tkver}|g" \
|
||||
-e "s|gentoopython|${EPYTHON}|g" \
|
||||
-e "s|gentoousr|${EPREFIX}/usr|g" \
|
||||
-e "s|//|/|g" \
|
||||
"${FILESDIR}"/${wrapper} > "${T}"/${wrapper} || die "Fail fix ${wrapper}"
|
||||
dobin "${T}"/${wrapper}
|
||||
done
|
||||
|
||||
local in_path=$(python_get_sitedir)/${PN}
|
||||
local files
|
||||
local pydocs
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
rm -rf ${pydocs} || die
|
||||
|
||||
for i in python/memops/format/compatibility/{Converters,part2/Converters2}.py; do
|
||||
sed \
|
||||
-e 's|#from __future__|from __future__|g' \
|
||||
-i ${i} || die
|
||||
done
|
||||
|
||||
dodir ${in_path#${EPREFIX}}/c
|
||||
|
||||
ebegin "Installing main files"
|
||||
python_moduleinto ${PN}
|
||||
python_domodule python
|
||||
eend
|
||||
|
||||
ebegin "Adjusting permissions"
|
||||
for _file in $(find "${ED}" -type f -name "*so"); do
|
||||
chmod 755 ${_file}
|
||||
done
|
||||
eend
|
||||
python_optimize
|
||||
}
|
||||
@@ -1,165 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
PYTHON_REQ_USE="ssl,tk"
|
||||
|
||||
inherit eutils flag-o-matic multilib portability python-single-r1 toolchain-funcs versionator
|
||||
|
||||
PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www-old.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] \
|
||||
&& SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="+opengl"
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
dev-lang/tk:0=[threads]
|
||||
dev-python/numpy[${PYTHON_USEDEP}]
|
||||
dev-tcltk/tix
|
||||
=sci-libs/ccpn-data-"${MY_MAJOR}"*[${PYTHON_USEDEP}]
|
||||
sci-biology/psipred
|
||||
x11-libs/libXext
|
||||
x11-libs/libX11
|
||||
opengl? (
|
||||
media-libs/freeglut
|
||||
dev-python/pyglet[${PYTHON_USEDEP}]
|
||||
)"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
RESTRICT="mirror"
|
||||
|
||||
S="${WORKDIR}"/${MY_PN}/${MY_PN}$(get_version_component_range 1-2)
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
EPATCH_OPTS="-p2" epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
|
||||
epatch "${FILESDIR}"/2.3.1-parallel.patch
|
||||
|
||||
append-lfs-flags
|
||||
|
||||
sed \
|
||||
-e "/PSIPRED_DIR/s:'data':'share/psipred/data':g" \
|
||||
-e "s:weights_s:weights:g" \
|
||||
-i python/ccpnmr/analysis/wrappers/Psipred.py || die
|
||||
|
||||
local tk_ver
|
||||
local myconf
|
||||
|
||||
tk_ver="$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)"
|
||||
|
||||
if use opengl; then
|
||||
GLUT_NEED_INIT="-DNEED_GLUT_INIT"
|
||||
IGNORE_GL_FLAG=""
|
||||
GL_FLAG="-DUSE_GL_TRUE"
|
||||
GL_DIR="${EPREFIX}/usr"
|
||||
GL_LIB="-lglut -lGLU -lGL"
|
||||
GL_INCLUDE_FLAGS="-I\$(GL_DIR)/include"
|
||||
GL_LIB_FLAGS=""
|
||||
else
|
||||
IGNORE_GL_FLAG="-DIGNORE_GL"
|
||||
GL_FLAG="-DUSE_GL_FALSE"
|
||||
fi
|
||||
|
||||
GLUT_NOT_IN_GL=""
|
||||
GLUT_FLAG="\$(GLUT_NEED_INIT) \$(GLUT_NOT_IN_GL)"
|
||||
|
||||
rm -rf data model doc license || die
|
||||
|
||||
sed \
|
||||
-e "s|/usr|${EPREFIX}/usr|g" \
|
||||
-e "s|^\(CC =\).*|\1 $(tc-getCC)|g" \
|
||||
-e "s|^\(OPT_FLAG =\).*|\1 ${CPPFLAGS} ${CFLAGS}|g" \
|
||||
-e "s|^\(LINK_FLAGS =.*\)|\1 ${LDFLAGS}|g" \
|
||||
-e "s|^\(IGNORE_GL_FLAG =\).*|\1 ${IGNORE_GL_FLAG}|g" \
|
||||
-e "s|^\(GL_FLAG =\).*|\1 ${GL_FLAG}|g" \
|
||||
-e "s|^\(GL_DIR =\).*|\1 ${GL_DIR}|g" \
|
||||
-e "s|^\(GL_LIB =\).*|\1 ${GL_LIB}|g" \
|
||||
-e "s|^\(GL_LIB_FLAGS =\).*|\1 ${GL_LIB_FLAGS}|g" \
|
||||
-e "s|^\(GL_INCLUDE_FLAGS =\).*|\1 ${GL_INCLUDE_FLAGS}|g" \
|
||||
-e "s|^\(GLUT_NEED_INIT =\).*|\1 ${GLUT_NEED_INIT}|g" \
|
||||
-e "s|^\(GLUT_NOT_IN_GL =\).*|\1|g" \
|
||||
-e "s|^\(X11_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TCL_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TK_LIB =\).*|\1 -ltk|g" \
|
||||
-e "s|^\(TK_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(PYTHON_INCLUDE_FLAGS =\).*|\1 -I$(python_get_includedir)|g" \
|
||||
-e "s|^\(PYTHON_LIB =\).*|\1 -l${EPYTHON}|g" \
|
||||
c/environment_default.txt > c/environment.txt || die
|
||||
|
||||
sed \
|
||||
-e 's:ln -s:cp -f:g' \
|
||||
-i $(find python -name linkSharedObjs) || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
emake -C c all
|
||||
emake -C c links
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local libdir
|
||||
local tkver
|
||||
local _wrapper
|
||||
|
||||
find . -name "*.pyc" -type f -delete || die
|
||||
|
||||
libdir=$(get_libdir)
|
||||
tkver=$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)
|
||||
|
||||
_wrapper="analysis dangle dataShifter depositionFileImporter eci formatConverter pipe2azara xeasy2azara extendNmr"
|
||||
for wrapper in ${_wrapper}; do
|
||||
sed \
|
||||
-e "s|gentoo_sitedir|$(python_get_sitedir)|g" \
|
||||
-e "s|gentoolibdir|${EPREFIX}/usr/${libdir}|g" \
|
||||
-e "s|gentootk|${EPREFIX}/usr/${libdir}/tk${tkver}|g" \
|
||||
-e "s|gentootcl|${EPREFIX}/usr/${libdir}/tclk${tkver}|g" \
|
||||
-e "s|gentoopython|${EPYTHON}|g" \
|
||||
-e "s|gentoousr|${EPREFIX}/usr|g" \
|
||||
-e "s|//|/|g" \
|
||||
"${FILESDIR}"/${wrapper} > "${T}"/${wrapper} || die "Fail fix ${wrapper}"
|
||||
dobin "${T}"/${wrapper}
|
||||
done
|
||||
|
||||
local in_path=$(python_get_sitedir)/${PN}
|
||||
local files
|
||||
local pydocs
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
rm -rf ${pydocs} || die
|
||||
|
||||
for i in python/memops/format/compatibility/{Converters,part2/Converters2}.py; do
|
||||
sed \
|
||||
-e 's|#from __future__|from __future__|g' \
|
||||
-i ${i} || die
|
||||
done
|
||||
|
||||
dodir ${in_path#${EPREFIX}}/c
|
||||
|
||||
ebegin "Installing main files"
|
||||
python_moduleinto ${PN}
|
||||
python_domodule python
|
||||
eend
|
||||
|
||||
ebegin "Adjusting permissions"
|
||||
for _file in $(find "${ED}" -type f -name "*so"); do
|
||||
chmod 755 ${_file}
|
||||
done
|
||||
eend
|
||||
python_optimize
|
||||
}
|
||||
@@ -1,165 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
PYTHON_REQ_USE="ssl,tk"
|
||||
|
||||
inherit eutils flag-o-matic multilib portability python-single-r1 toolchain-funcs versionator
|
||||
|
||||
PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www-old.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] \
|
||||
&& SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="+opengl"
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
dev-lang/tk:0=[threads]
|
||||
dev-python/numpy[${PYTHON_USEDEP}]
|
||||
dev-tcltk/tix
|
||||
=sci-libs/ccpn-data-"${MY_MAJOR}"*[${PYTHON_USEDEP}]
|
||||
sci-biology/psipred
|
||||
x11-libs/libXext
|
||||
x11-libs/libX11
|
||||
opengl? (
|
||||
media-libs/freeglut
|
||||
dev-python/pyglet[${PYTHON_USEDEP}]
|
||||
)"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
RESTRICT="mirror"
|
||||
|
||||
S="${WORKDIR}"/${MY_PN}/${MY_PN}$(get_version_component_range 1-2)
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
EPATCH_OPTS="-p2" epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
|
||||
epatch "${FILESDIR}"/2.3.1-parallel.patch
|
||||
|
||||
append-lfs-flags
|
||||
|
||||
sed \
|
||||
-e "/PSIPRED_DIR/s:'data':'share/psipred/data':g" \
|
||||
-e "s:weights_s:weights:g" \
|
||||
-i python/ccpnmr/analysis/wrappers/Psipred.py || die
|
||||
|
||||
local tk_ver
|
||||
local myconf
|
||||
|
||||
tk_ver="$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)"
|
||||
|
||||
if use opengl; then
|
||||
GLUT_NEED_INIT="-DNEED_GLUT_INIT"
|
||||
IGNORE_GL_FLAG=""
|
||||
GL_FLAG="-DUSE_GL_TRUE"
|
||||
GL_DIR="${EPREFIX}/usr"
|
||||
GL_LIB="-lglut -lGLU -lGL"
|
||||
GL_INCLUDE_FLAGS="-I\$(GL_DIR)/include"
|
||||
GL_LIB_FLAGS=""
|
||||
else
|
||||
IGNORE_GL_FLAG="-DIGNORE_GL"
|
||||
GL_FLAG="-DUSE_GL_FALSE"
|
||||
fi
|
||||
|
||||
GLUT_NOT_IN_GL=""
|
||||
GLUT_FLAG="\$(GLUT_NEED_INIT) \$(GLUT_NOT_IN_GL)"
|
||||
|
||||
rm -rf data model doc license || die
|
||||
|
||||
sed \
|
||||
-e "s|/usr|${EPREFIX}/usr|g" \
|
||||
-e "s|^\(CC =\).*|\1 $(tc-getCC)|g" \
|
||||
-e "s|^\(OPT_FLAG =\).*|\1 ${CPPFLAGS} ${CFLAGS}|g" \
|
||||
-e "s|^\(LINK_FLAGS =.*\)|\1 ${LDFLAGS}|g" \
|
||||
-e "s|^\(IGNORE_GL_FLAG =\).*|\1 ${IGNORE_GL_FLAG}|g" \
|
||||
-e "s|^\(GL_FLAG =\).*|\1 ${GL_FLAG}|g" \
|
||||
-e "s|^\(GL_DIR =\).*|\1 ${GL_DIR}|g" \
|
||||
-e "s|^\(GL_LIB =\).*|\1 ${GL_LIB}|g" \
|
||||
-e "s|^\(GL_LIB_FLAGS =\).*|\1 ${GL_LIB_FLAGS}|g" \
|
||||
-e "s|^\(GL_INCLUDE_FLAGS =\).*|\1 ${GL_INCLUDE_FLAGS}|g" \
|
||||
-e "s|^\(GLUT_NEED_INIT =\).*|\1 ${GLUT_NEED_INIT}|g" \
|
||||
-e "s|^\(GLUT_NOT_IN_GL =\).*|\1|g" \
|
||||
-e "s|^\(X11_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TCL_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(TK_LIB =\).*|\1 -ltk|g" \
|
||||
-e "s|^\(TK_LIB_FLAGS =\).*|\1 -L${EPREFIX}/usr/$(get_libdir)|g" \
|
||||
-e "s|^\(PYTHON_INCLUDE_FLAGS =\).*|\1 -I$(python_get_includedir)|g" \
|
||||
-e "s|^\(PYTHON_LIB =\).*|\1 -l${EPYTHON}|g" \
|
||||
c/environment_default.txt > c/environment.txt || die
|
||||
|
||||
sed \
|
||||
-e 's:ln -s:cp -f:g' \
|
||||
-i $(find python -name linkSharedObjs) || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
emake -C c all
|
||||
emake -C c links
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local libdir
|
||||
local tkver
|
||||
local _wrapper
|
||||
|
||||
find . -name "*.pyc" -type f -delete || die
|
||||
|
||||
libdir=$(get_libdir)
|
||||
tkver=$(best_version dev-lang/tk | cut -d- -f3 | cut -d. -f1,2)
|
||||
|
||||
_wrapper="analysis dangle dataShifter depositionFileImporter eci formatConverter pipe2azara xeasy2azara extendNmr"
|
||||
for wrapper in ${_wrapper}; do
|
||||
sed \
|
||||
-e "s|gentoo_sitedir|$(python_get_sitedir)|g" \
|
||||
-e "s|gentoolibdir|${EPREFIX}/usr/${libdir}|g" \
|
||||
-e "s|gentootk|${EPREFIX}/usr/${libdir}/tk${tkver}|g" \
|
||||
-e "s|gentootcl|${EPREFIX}/usr/${libdir}/tclk${tkver}|g" \
|
||||
-e "s|gentoopython|${EPYTHON}|g" \
|
||||
-e "s|gentoousr|${EPREFIX}/usr|g" \
|
||||
-e "s|//|/|g" \
|
||||
"${FILESDIR}"/${wrapper} > "${T}"/${wrapper} || die "Fail fix ${wrapper}"
|
||||
dobin "${T}"/${wrapper}
|
||||
done
|
||||
|
||||
local in_path=$(python_get_sitedir)/${PN}
|
||||
local files
|
||||
local pydocs
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
rm -rf ${pydocs} || die
|
||||
|
||||
for i in python/memops/format/compatibility/{Converters,part2/Converters2}.py; do
|
||||
sed \
|
||||
-e 's|#from __future__|from __future__|g' \
|
||||
-i ${i} || die
|
||||
done
|
||||
|
||||
dodir ${in_path#${EPREFIX}}/c
|
||||
|
||||
ebegin "Installing main files"
|
||||
python_moduleinto ${PN}
|
||||
python_domodule python
|
||||
eend
|
||||
|
||||
ebegin "Adjusting permissions"
|
||||
for _file in $(find "${ED}" -type f -name "*so"); do
|
||||
chmod 755 ${_file}
|
||||
done
|
||||
eend
|
||||
python_optimize
|
||||
}
|
||||
@@ -1,38 +0,0 @@
|
||||
diff --git a/ccpnmr2.3/c/Makefile b/ccpnmr2.3/c/Makefile
|
||||
index 01fb25a..8e8e1fe 100644
|
||||
--- a/ccpnmr2.3/c/Makefile
|
||||
+++ b/ccpnmr2.3/c/Makefile
|
||||
@@ -5,22 +5,22 @@ all: compile
|
||||
compile: global structure analysis clouds dynamics bayes
|
||||
|
||||
global:
|
||||
- cd memops/global && $(MAKE)
|
||||
+ $(MAKE) -C memops/global
|
||||
|
||||
-structure:
|
||||
- cd ccp/structure && $(MAKE)
|
||||
+structure: global
|
||||
+ $(MAKE) -C ccp/structure
|
||||
|
||||
-analysis:
|
||||
- cd ccpnmr/analysis && $(MAKE)
|
||||
+analysis: global
|
||||
+ $(MAKE) -C ccpnmr/analysis
|
||||
|
||||
-clouds:
|
||||
- cd ccpnmr/clouds && $(MAKE)
|
||||
+clouds: global
|
||||
+ $(MAKE) -C ccpnmr/clouds
|
||||
|
||||
-dynamics:
|
||||
- cd ccpnmr/dynamics && $(MAKE)
|
||||
+dynamics: global
|
||||
+ $(MAKE) -C ccpnmr/dynamics
|
||||
|
||||
-bayes:
|
||||
- cd other/cambridge/bayes && $(MAKE)
|
||||
+bayes: global
|
||||
+ $(MAKE) -C other/cambridge/bayes
|
||||
|
||||
clean: global_clean structure_clean analysis_clean clouds_clean dynamics_clean bayes_clean
|
||||
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -i -O ${CCPNMR_TOP_DIR}/ccpn/python/ccpnmr/analysis/AnalysisGui.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/cambridge/dangle/DangleGui.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/ccpnmr/format/gui/DataShifter.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/pdbe/deposition/dataFileImport/dataFileImportGui.py $@
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/ccpnmr/eci/EntryCompletionGui.py $*
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O -i -O ${CCPNMR_TOP_DIR}/ccpn/python/extendNmr/ExtendNmrGui.py $@
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/ccpnmr/format/gui/FormatConverter.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/ccp/format/spectra/params/NmrPipeData.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
export CCPNMR_TOP_DIR=gentoo_sitedir
|
||||
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
|
||||
export TCL_LIBRARY=gentootcl
|
||||
export TK_LIBRARY=gentootk
|
||||
export PSIPRED_DIR=gentoousr
|
||||
gentoopython -O ${CCPNMR_TOP_DIR}/ccpn/python/ccp/format/spectra/params/XeasyData.py $1 $2 $3 $4 $5 $6
|
||||
@@ -1,8 +0,0 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
|
||||
<pkgmetadata>
|
||||
<maintainer type="project">
|
||||
<email>sci-chemistry@gentoo.org</email>
|
||||
<name>Gentoo Chemistry Project</name>
|
||||
</maintainer>
|
||||
</pkgmetadata>
|
||||
@@ -1,4 +0,0 @@
|
||||
DIST aria2.3.1.tar.gz 1833973 BLAKE2B 4bf51626a4283452e75a834d0160a4204efd5a35ee8b07329f2a4f933ceea23e53177e6ed19bc9cc158b2a00491d20c75d443bdc04e7feb2d7eda3dc006818e1 SHA512 79a2cd89e2120acecb04f286a153dbf52c16500e8956c9dad49b1e1ed94a7b2449c7b044bae6f87e0d2b452a1467a2c02de74f0fa85b0eae66042386e2f5e2d5
|
||||
DIST aria2.3.2.tar.gz 1836270 BLAKE2B 725b0db2b5de36d1b132c5073b8a91f26fa19b48549f4c899041a2b140127524f660c4faeb8c35e94d3d19c24b0252f379de0e85c8fb08b86fc7834252239fb9 SHA512 009a1d0079f5cc162dc732749ddd2b33297268f0d988b2f37bda4ed50c7764ceef7ae5b56b322c7ac79427a4a2a92d1239199891445cb5e2b3d0908ed670e2aa
|
||||
DIST cns_solve_1.21_all-mp.tar.gz 32748040 BLAKE2B 7c82fd9cddc56a00d791d6d5525491b91525962f000c2fdfb02a3ab81305c0c026c115c2328dac99ac7b30146ca591620f4f42019938fb49e7ce52235b281121 SHA512 383324d771570b501e388fba9bf20789f483a3a4044eb3334c7a7e7835e0c345b784e0d344b22d20a10fe1c33ed21c9013adb1af5912808af480b96abe275857
|
||||
DIST cns_solve_1.3_all.tar.gz 64167735 BLAKE2B 3901a597eb0deac7f2fad173e15d78bfcd753c4019739e22c8851194c9446305cd92bcff73f7f06dc21b6d055852863993412296e1e555ef0b3b730052934cbd SHA512 4fe73820e96999bb33a59ff6da979794628552f49bc03cdebcb9439b57e6042b92190e04bb7e4079157adf06a6facc5c16b8ae91621bd24a4b35ee382e53ae37
|
||||
@@ -1,232 +0,0 @@
|
||||
# Copyright 1999-2019 Gentoo Authors
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
inherit eutils fortran-2 toolchain-funcs versionator flag-o-matic
|
||||
|
||||
MY_PN="${PN}_solve"
|
||||
MY_PV="$(delete_version_separator 2)"
|
||||
MY_P="${MY_PN}_${MY_PV}"
|
||||
|
||||
DESCRIPTION="Crystallography and NMR System"
|
||||
HOMEPAGE="http://cns.csb.yale.edu/"
|
||||
SRC_URI="
|
||||
${MY_P}_all-mp.tar.gz
|
||||
aria? ( aria2.3.2.tar.gz )"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="cns"
|
||||
KEYWORDS="amd64 x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="aria openmp"
|
||||
|
||||
RDEPEND="app-shells/tcsh"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
FORTRAN_NEED_OPENMP=1
|
||||
|
||||
S="${WORKDIR}/${MY_P}"
|
||||
|
||||
RESTRICT="fetch test"
|
||||
|
||||
pkg_nofetch() {
|
||||
elog "Fill out the form at http://cns.csb.yale.edu/cns_request/"
|
||||
use aria && elog "and http://aria.pasteur.fr/"
|
||||
elog "and place these files:"
|
||||
elog ${A}
|
||||
elog "into your DISTDIR directory."
|
||||
}
|
||||
|
||||
get_fcomp() {
|
||||
case $(tc-getFC) in
|
||||
*gfortran* )
|
||||
FCOMP="gfortran" ;;
|
||||
ifort )
|
||||
FCOMP="ifc" ;;
|
||||
* )
|
||||
FCOMP=$(tc-getFC) ;;
|
||||
esac
|
||||
}
|
||||
|
||||
pkg_setup() {
|
||||
fortran-2_pkg_setup
|
||||
get_fcomp
|
||||
}
|
||||
|
||||
get_bitness() {
|
||||
echo > "${T}"/test.c
|
||||
$(tc-getCC) ${CFLAGS} -c "${T}"/test.c -o "${T}"/test.o
|
||||
case $(file "${T}"/test.o) in
|
||||
*64-bit*|*ppc64*|*x86_64*) export _bitness="64";;
|
||||
*32-bit*|*ppc*|*i386*) export _bitness="32";;
|
||||
*) die "Failed to detect whether your arch is 64bits or 32bits, disable distcc if you're using it, please";;
|
||||
esac
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
epatch \
|
||||
"${FILESDIR}"/${PV}-gentoo.patch \
|
||||
"${FILESDIR}"/${PV}-parallel.patch
|
||||
|
||||
get_bitness
|
||||
|
||||
if use aria; then
|
||||
pushd "${WORKDIR}"/aria* >& /dev/null
|
||||
# Update the cns sources in aria for version 1.2.1
|
||||
epatch "${FILESDIR}"/1.2.1-aria2.3.patch
|
||||
|
||||
# Update the code with aria specific things
|
||||
cp -rf cns/src/* "${S}"/source/ || die
|
||||
popd >& /dev/null
|
||||
fi
|
||||
|
||||
# the code uses Intel-compiler-specific directives
|
||||
if [[ $(tc-getFC) =~ gfortran ]]; then
|
||||
epatch "${FILESDIR}"/${PV}-allow-gcc-openmp.patch
|
||||
use openmp && \
|
||||
append-flags -fopenmp && append-ldflags -fopenmp
|
||||
COMP="gfortran"
|
||||
[[ ${_bitness} == 64 ]] && \
|
||||
append-fflags -fdefault-integer-8
|
||||
elif [[ $(tc-getFC) == if* ]]; then
|
||||
epatch "${FILESDIR}"/${PV}-ifort.patch
|
||||
use openmp && \
|
||||
append-flags -openmp && append-ldflags -openmp
|
||||
COMP="ifort"
|
||||
[[ ${_bitness} == 64 ]] && append-fflags -i8
|
||||
fi
|
||||
|
||||
[[ ${_bitness} == 64 ]] && \
|
||||
append-cflags "-DINTEGER='long long int'"
|
||||
|
||||
# Set up location for the build directory
|
||||
# Uses obsolete `sort` syntax, so we set _POSIX2_VERSION
|
||||
cp "${FILESDIR}"/cns_solve_env_sh "${T}"/ || die
|
||||
sed \
|
||||
-e "s:_CNSsolve_location_:${S}:g" \
|
||||
-e "17 s:\(.*\):\1\nsetenv _POSIX2_VERSION 199209:g" \
|
||||
-i "${S}"/cns_solve_env || die
|
||||
sed \
|
||||
-e "s:_CNSsolve_location_:${S}:g" \
|
||||
-e "17 s:\(.*\):\1\nexport _POSIX2_VERSION; _POSIX2_VERSION=199209:g" \
|
||||
-i "${T}"/cns_solve_env_sh || die
|
||||
|
||||
einfo "Fixing shebangs..."
|
||||
find "${S}" -type f \
|
||||
-exec sed "s:/bin/csh:${EPREFIX}/bin/csh:g" -i '{}' + || die
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
local GLOBALS
|
||||
local MALIGN
|
||||
if [[ $(tc-getFC) =~ g77 ]]; then
|
||||
GLOBALS="-fno-globals"
|
||||
MALIGN='\$(CNS_MALIGN_I86)'
|
||||
fi
|
||||
|
||||
# Set up the compiler to use
|
||||
ln -s Makefile.header instlib/machine/unsupported/g77-unix/Makefile.header.${FCOMP} || die
|
||||
|
||||
# make install really means build, since it's expected to be used in-place
|
||||
# -j1 doesn't mean we do no respect MAKEOPTS!
|
||||
emake -j1 \
|
||||
CC="$(tc-getCC)" \
|
||||
F77=$(tc-getFC) \
|
||||
LD=$(tc-getFC) \
|
||||
CCFLAGS="${CFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
|
||||
LDFLAGS="${LDFLAGS}" \
|
||||
F77OPT="${FCFLAGS} ${MALIGN}" \
|
||||
F77STD="${GLOBALS}" \
|
||||
OMPLIB="${OMPLIB}" \
|
||||
compiler="${COMP}" \
|
||||
install
|
||||
}
|
||||
|
||||
src_test() {
|
||||
# We need to force on g77 manually, because we can't get aliases working
|
||||
# when we source in a -c
|
||||
einfo "Running tests ..."
|
||||
csh -c \
|
||||
"export CNS_G77=ON; source ${S}/cns_solve_env; make run_tests" \
|
||||
|| die "tests failed"
|
||||
einfo "Displaying test results ..."
|
||||
cat "${S}"/*_g77/test/*.diff-test
|
||||
}
|
||||
|
||||
src_install() {
|
||||
# Install to locations resembling FHS
|
||||
sed \
|
||||
-e "s:${S}:usr:g" \
|
||||
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_ROOT ${EPREFIX}/usr:g" \
|
||||
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DATA \$CNS_ROOT/share/cns:g" \
|
||||
-e "s:^\(setenv CNS_SOLVE.*\):\1\nsetenv CNS_DOC \$CNS_ROOT/share/doc/${PF}:g" \
|
||||
-e "s:CNS_LIB \$CNS_SOLVE/libraries:CNS_LIB \$CNS_DATA/libraries:g" \
|
||||
-e "s:CNS_MODULE \$CNS_SOLVE/modules:CNS_MODULE \$CNS_DATA/modules:g" \
|
||||
-e "s:CNS_HELPLIB \$CNS_SOLVE/helplib:CNS_HELPLIB \$CNS_DATA/helplib:g" \
|
||||
-e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
|
||||
-e "/^g77on/d" \
|
||||
-i "${S}"/cns_solve_env || die
|
||||
# I don't entirely understand why the sh version requires a leading /
|
||||
# for CNS_SOLVE and CNS_ROOT, but it does
|
||||
sed \
|
||||
-e "s:${S}:/usr:g" \
|
||||
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_ROOT=${EPREFIX}/usr:g" \
|
||||
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DATA=\$CNS_ROOT/share/cns:g" \
|
||||
-e "s:^\(^[[:space:]]*CNS_SOLVE=.*\):\1\nexport CNS_DOC=\$CNS_ROOT/share/doc/${PF}:g" \
|
||||
-e "s:CNS_LIB=\$CNS_SOLVE/libraries:CNS_LIB=\$CNS_DATA/libraries:g" \
|
||||
-e "s:CNS_MODULE=\$CNS_SOLVE/modules:CNS_MODULE=\$CNS_DATA/modules:g" \
|
||||
-e "s:CNS_HELPLIB=\$CNS_SOLVE/helplib:CNS_HELPLIB=\$CNS_DATA/helplib:g" \
|
||||
-e "s:\$CNS_SOLVE/bin/cns_info:\$CNS_DATA/cns_info:g" \
|
||||
-e "/^g77on/d" \
|
||||
-e "/^g77off/d" \
|
||||
-i "${T}"/cns_solve_env_sh || die
|
||||
|
||||
# Get rid of setup stuff we don't need in the installed script
|
||||
sed \
|
||||
-e "83,$ d" \
|
||||
-e "37,46 d" \
|
||||
-i "${S}"/cns_solve_env || die
|
||||
sed \
|
||||
-e "84,$ d" \
|
||||
-e "39,50 d" \
|
||||
-i "${T}"/cns_solve_env_sh || die
|
||||
|
||||
newbin "${S}"/*linux*/bin/cns_solve* cns_solve
|
||||
|
||||
# Can be run by either cns_solve or cns
|
||||
dosym cns_solve /usr/bin/cns
|
||||
|
||||
# Don't want to install this
|
||||
rm -f "${S}"/*linux*/utils/Makefile || die
|
||||
|
||||
dobin "${S}"/*linux*/utils/*
|
||||
|
||||
sed \
|
||||
-e "s:\$CNS_SOLVE/doc/:\$CNS_SOLVE/share/doc/${PF}/:g" \
|
||||
-i "${S}"/bin/cns_web || die
|
||||
|
||||
dobin "${S}"/bin/cns_{edit,header,transfer,web}
|
||||
|
||||
insinto /usr/share/cns
|
||||
doins -r "${S}"/libraries "${S}"/modules "${S}"/helplib
|
||||
doins "${S}"/bin/cns_info
|
||||
|
||||
insinto /etc/profile.d
|
||||
newins "${S}"/cns_solve_env cns_solve_env.csh
|
||||
newins "${T}"/cns_solve_env_sh cns_solve_env.sh
|
||||
|
||||
dohtml \
|
||||
-A iq,cgi,csh,cv,def,fm,gif,hkl,inp,jpeg,lib,link,list,mask,mtf,param,pdb,pdf,pl,ps,sc,sca,sdb,seq,tbl,top \
|
||||
-f all_cns_info_template,omac,def \
|
||||
-r doc/html/*
|
||||
# Conflits with app-text/dos2unix
|
||||
rm -f "${D}"/usr/bin/dos2unix || die
|
||||
}
|
||||
|
||||
pkg_postinst() {
|
||||
if use openmp; then
|
||||
elog "Set OMP_NUM_THREADS to the number of threads you want."
|
||||
elog "If you get segfaults on large structures, set the GOMP_STACKSIZE"
|
||||
elog "variable if using gcc (16384 should be good)."
|
||||
fi
|
||||
}
|
||||
@@ -1,215 +0,0 @@
|
||||
# Copyright 1999-2019 Gentoo Authors
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
inherit eutils fortran-2 toolchain-funcs versionator flag-o-matic
|
||||
|
||||
MY_PN="${PN}_solve"
|
||||
MY_PV="$(delete_version_separator 2)"
|
||||
MY_P="${MY_PN}_${MY_PV}"
|
||||
|
||||
DESCRIPTION="Crystallography and NMR System"
|
||||
HOMEPAGE="http://cns.csb.yale.edu/"
|
||||
SRC_URI="
|
||||
${MY_P/p7}_all.tar.gz
|
||||
aria? ( aria2.3.1.tar.gz )"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="cns"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE="aria openmp"
|
||||
|
||||
RDEPEND="app-shells/tcsh"
|
||||
DEPEND="${RDEPEND}"
|
||||
|
||||
FORTRAN_NEED_OPENMP=1
|
||||
|
||||
S="${WORKDIR}/${MY_P/p7}"
|
||||
|
||||
RESTRICT="fetch"
|
||||
|
||||
pkg_nofetch() {
|
||||
elog "Fill out the form at http://cns.csb.yale.edu/cns_request/"
|
||||
use aria && elog "and http://aria.pasteur.fr/"
|
||||
elog "and place these files:"
|
||||
elog ${A}
|
||||
elog "into your DISTDIR directory."
|
||||
}
|
||||
|
||||
get_fcomp() {
|
||||
case $(tc-getFC) in
|
||||
*gfortran* )
|
||||
FCOMP="gfortran" ;;
|
||||
ifort )
|
||||
FCOMP="ifc" ;;
|
||||
* )
|
||||
FCOMP=$(tc-getFC) ;;
|
||||
esac
|
||||
}
|
||||
|
||||
pkg_setup() {
|
||||
fortran-2_pkg_setup
|
||||
get_fcomp
|
||||
}
|
||||
|
||||
get_bitness() {
|
||||
echo > "${T}"/test.c
|
||||
$(tc-getCC) ${CFLAGS} -c "${T}"/test.c -o "${T}"/test.o
|
||||
case $(file "${T}"/test.o) in
|
||||
*64-bit*|*ppc64*|*x86_64*) export _bitness="64";;
|
||||
*32-bit*|*ppc*|*i386*) export _bitness="32";;
|
||||
*) die "Failed to detect whether your arch is 64bits or 32bits, disable distcc if you're using it, please";;
|
||||
esac
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
epatch \
|
||||
"${FILESDIR}"/${PV}-gentoo.patch \
|
||||
"${FILESDIR}"/${PV}-delete.patch
|
||||
|
||||
get_bitness
|
||||
|
||||
if use aria; then
|
||||
pushd "${WORKDIR}"/aria* >& /dev/null
|
||||
# Update the cns sources in aria for version 1.2.1
|
||||
epatch "${FILESDIR}"/1.2.1-aria2.3.patch
|
||||
|
||||
# Update the code with aria specific things
|
||||
cp -rf cns/src/* "${S}"/source/ || die
|
||||
popd >& /dev/null
|
||||
fi
|
||||
|
||||
# the code uses Intel-compiler-specific directives
|
||||
if [[ $(tc-getFC) =~ gfortran ]]; then
|
||||
use openmp && \
|
||||
append-flags -fopenmp && append-ldflags -fopenmp
|
||||
COMP="gfortran"
|
||||
[[ ${_bitness} == 64 ]] && \
|
||||
append-fflags -fdefault-integer-8
|
||||
elif [[ $(tc-getFC) == if* ]]; then
|
||||
use openmp && \
|
||||
append-flags -openmp && append-ldflags -openmp
|
||||
COMP="ifort"
|
||||
[[ ${_bitness} == 64 ]] && append-fflags -i8
|
||||
fi
|
||||
|
||||
[[ ${_bitness} == 64 ]] && \
|
||||
append-cflags "-DINTEGER='long long int'"
|
||||
|
||||
# Set up location for the build directory
|
||||
# Uses obsolete `sort` syntax, so we set _POSIX2_VERSION
|
||||
cp "${FILESDIR}"/cns_solve_env_sh-${PV} "${T}"/cns_solve_env_sh || die
|
||||
sed \
|
||||
-e "s:_CNSsolve_location_:${S}:g" \
|
||||
-e "17 s:\(.*\):\1\nsetenv _POSIX2_VERSION 199209:g" \
|
||||
-i "${S}"/cns_solve_env || die
|
||||
sed \
|
||||
-e "s:_CNSsolve_location_:${S}:g" \
|
||||
-e "17 s:\(.*\):\1\nexport _POSIX2_VERSION; _POSIX2_VERSION=199209:g" \
|
||||
-e "s:setenv OMP_STACKSIZE 256m:export OMP_STACKSIZE=256m:g" \
|
||||
-e "s:^limit:^ulimit:g" \
|
||||
-i "${T}"/cns_solve_env_sh || die
|
||||
|
||||
ebegin "Fixing shebangs..."
|
||||
find "${S}" -type f \
|
||||
-exec sed "s:/bin/csh:${EPREFIX}/bin/csh:g" -i '{}' + || die
|
||||
find . -name "Makefile*" \
|
||||
-exec \
|
||||
sed \
|
||||
-e "s:^SHELL=/bin/sh:SHELL=${EPREFIX}/bin/sh:g" \
|
||||
-e "s:/bin/ls:ls:g" \
|
||||
-e "s:/bin/rm:rm:g" \
|
||||
-i '{}' + || die
|
||||
eend
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
local GLOBALS
|
||||
local MALIGN
|
||||
|
||||
# Set up the compiler to use
|
||||
ln -s Makefile.header instlib/machine/unsupported/g77-unix/Makefile.header.${FCOMP} || die
|
||||
|
||||
# make install really means build, since it's expected to be used in-place
|
||||
# -j1 doesn't mean we do no respect MAKEOPTS!
|
||||
emake -j1 \
|
||||
CC="$(tc-getCC)" \
|
||||
CXX="$(tc-getCXX)" \
|
||||
F77=$(tc-getFC) \
|
||||
LD=$(tc-getFC) \
|
||||
CCFLAGS="${CFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
|
||||
CXXFLAGS="${CXXFLAGS} -DCNS_ARCH_TYPE_\$(CNS_ARCH_TYPE) \$(EXT_CCFLAGS)" \
|
||||
LDFLAGS="${LDFLAGS}" \
|
||||
F77OPT="${FCFLAGS} ${MALIGN}" \
|
||||
F77STD="${GLOBALS}" \
|
||||
OMPLIB="${OMPLIB}" \
|
||||
compiler="${COMP}" \
|
||||
install
|
||||
}
|
||||
|
||||
src_test() {
|
||||
# We need to force on g77 manually, because we can't get aliases working
|
||||
# when we source in a -c
|
||||
einfo "Running tests ..."
|
||||
sh -c \
|
||||
"export CNS_G77=ON; source ${T}/cns_solve_env_sh; make run_tests" \
|
||||
|| die "tests failed"
|
||||
einfo "Displaying test results ..."
|
||||
cat "${S}"/*_g77/test/*.diff-test
|
||||
}
|
||||
|
||||
src_install() {
|
||||
cat >> "${T}"/66cns <<- EOF
|
||||
CNS_SOLVE="${EPREFIX}/usr"
|
||||
CNS_ROOT="${EPREFIX}/usr"
|
||||
CNS_DATA="${EPREFIX}/usr/share/cns"
|
||||
CNS_DOC="${EPREFIX}/usr/share/doc/cns-1.3"
|
||||
CNS_LIB="${EPREFIX}/usr/share/cns/libraries"
|
||||
CNS_MODULE="${EPREFIX}/usr/share/cns/modules"
|
||||
CNS_TOPPAR="${EPREFIX}/usr/share/cns/libraries/toppar"
|
||||
CNS_CONFDB="${EPREFIX}/usr/share/cns/libraries/confdb"
|
||||
CNS_XTALLIB="${EPREFIX}/usr/share/cns/libraries/xtal"
|
||||
CNS_NMRLIB="${EPREFIX}/usr/share/cns/libraries/nmr"
|
||||
CNS_XRAYLIB="${EPREFIX}/usr/share/cns/libraries/xray"
|
||||
CNS_XTALMODULE="${EPREFIX}/usr/share/cns/modules/xtal"
|
||||
CNS_NMRMODULE="${EPREFIX}/usr/share/cns/modules/nmr"
|
||||
CNS_HELPLIB="${EPREFIX}/usr/share/cns/helplib"
|
||||
EOF
|
||||
|
||||
doenvd "${T}"/66cns || die
|
||||
|
||||
# Don't want to install this
|
||||
rm -f "${S}"/*linux*/utils/Makefile || die
|
||||
|
||||
sed \
|
||||
-e "s:\$CNS_SOLVE/doc/:\$CNS_SOLVE/share/doc/${PF}/:g" \
|
||||
-i "${S}"/bin/cns_web || die
|
||||
|
||||
newbin "${S}"/*linux*/bin/cns_solve* cns_solve
|
||||
|
||||
# Can be run by either cns_solve or cns
|
||||
dosym cns_solve /usr/bin/cns
|
||||
|
||||
dobin \
|
||||
"${S}"/*linux*/utils/* \
|
||||
"${S}"/bin/cns_{edit,header,import_cif,transfer,web}
|
||||
|
||||
insinto /usr/share/cns
|
||||
doins -r "${S}"/libraries "${S}"/modules "${S}"/helplib "${S}"/bin/cns_info
|
||||
|
||||
dohtml \
|
||||
-A iq,cgi,csh,cv,def,fm,gif,hkl,inp,jpeg,lib,link,list,mask,mtf,param,pdb,pdf,pl,ps,sc,sca,sdb,seq,tbl,top \
|
||||
-f all_cns_info_template,omac,def \
|
||||
-r doc/html/*
|
||||
# Conflits with app-text/dos2unix
|
||||
rm -f "${D}"/usr/bin/dos2unix || die
|
||||
}
|
||||
|
||||
pkg_postinst() {
|
||||
if use openmp; then
|
||||
elog "Set OMP_NUM_THREADS to the number of threads you want."
|
||||
elog "If you get segfaults on large structures, set the GOMP_STACKSIZE"
|
||||
elog "variable if using gcc (16384 should be good)."
|
||||
fi
|
||||
}
|
||||
@@ -1,20 +0,0 @@
|
||||
--- source/xfft.f.orig 2008-08-03 00:36:52.000000000 -0700
|
||||
+++ source/xfft.f 2008-08-03 00:37:06.000000000 -0700
|
||||
@@ -514,7 +514,7 @@
|
||||
LOGICAL QHERM
|
||||
DOUBLE PRECISION XRCELL(9), MAPR
|
||||
C local
|
||||
-!$ integer omp_get_max_threads, kmp_get_stacksize
|
||||
+!$ integer omp_get_max_threads
|
||||
LOGICAL DONE
|
||||
DOUBLE PRECISION ZERO
|
||||
PARAMETER (ZERO=0.0D0)
|
||||
@@ -537,7 +537,7 @@
|
||||
NBPP=1
|
||||
! The following command is only relevant for the ifort compiler (if -openmp option is used).
|
||||
! If your compiler is not ifort, and gives an error, just comment the next line out:
|
||||
-!$ if (kmp_get_stacksize().lt.2**23) call kmp_set_stacksize(2**23)
|
||||
+! if (kmp_get_stacksize().lt.2**23) call kmp_set_stacksize(2**23)
|
||||
! Explanation: the default KMP_STACKSIZE of ifort is 2**21 bytes (2Mb) for 32bit,
|
||||
! and 2**22 bytes (4Mb) for 64bit.
|
||||
! This may be low for big structures, which leads to segmentation faults!
|
||||
@@ -1,22 +0,0 @@
|
||||
diff --git a/cns/src/cns.f b/cns/src/cns.f
|
||||
index a3c2cbe..51a34f8 100644
|
||||
--- a/cns/src/cns.f
|
||||
+++ b/cns/src/cns.f
|
||||
@@ -470,6 +470,7 @@ C local
|
||||
INTEGER HNLEN, TMP, PTRSZ, STLEN
|
||||
CHARACTER*(1) CNSPTMP
|
||||
CHARACTER*(4) ST
|
||||
+!$ integer omp_get_max_threads
|
||||
C
|
||||
C write header
|
||||
WRITE(6,'(10X,A)')
|
||||
@@ -526,6 +527,9 @@ C
|
||||
WRITE(6,'(10X,7A)')
|
||||
& ' Running on machine: ',HOSTNM(1:HNLEN),
|
||||
& ' (',SYSNM(1:TMP),',',ST(1:STLEN),'-bit)'
|
||||
+!$ write(6,'(31x,a,i3,a)') 'with',omp_get_max_threads(),
|
||||
+!$ & ' threads'
|
||||
+!$C (to change use setenv OMP_NUM_THREADS x)
|
||||
C
|
||||
CALL GETNAM(USERNM,12,TMP)
|
||||
WRITE(6,'(10X,2A)')
|
||||
@@ -1,63 +0,0 @@
|
||||
--- cns_solve_1.21/instlib/source/Makefile.proto 2000-09-07 20:35:33.000000000 +0200
|
||||
+++ cns_solve_1.21/instlib/source/Makefile.proto.new 2009-07-14 09:18:37.000000000 +0200
|
||||
@@ -11,6 +11,8 @@
|
||||
|
||||
SHELL=/bin/sh
|
||||
|
||||
+cns_string=`date "+%y%m%d%H%M"`
|
||||
+
|
||||
# commands
|
||||
RM = /bin/rm
|
||||
|
||||
@@ -25,26 +27,20 @@
|
||||
|
||||
# rule for the fortran routines
|
||||
$(OBJS):
|
||||
- @ echo "compiling: $(@:.o=.f)"; \
|
||||
- $(F77) -c $(F77FLAGS) $(@:.o=.f)
|
||||
+ $(F77) -c $(F77FLAGS) $(@:.o=.f)
|
||||
|
||||
# rule for the dynamic memory allocation C routines
|
||||
dmemory.o: dmemory.c
|
||||
- @ echo ; echo "compiling: $?"
|
||||
- @ $(CC) -c $(CCFLAGS) $?
|
||||
+ $(CC) -c $(CCFLAGS) $?
|
||||
|
||||
# rule for the machine specific C routines
|
||||
machine_c.o: machine_c.c
|
||||
- @ echo ; echo "compiling: $?"
|
||||
- @ $(CC) -c $(CCFLAGS) $?
|
||||
+ $(CC) -c $(CCFLAGS) $?
|
||||
|
||||
# rule for the executable itself
|
||||
../bin/cns_solve: $(DEPENDS)
|
||||
- @ echo ; echo "linking: cns_solve"; echo
|
||||
- @ cns_string=`date "+%y%m%d%H%M"`; \
|
||||
- $(LD) -o cns_solve-$$cns_string.exe $(OBJS) dmemory.o machine_c.o \
|
||||
- $(LDFLAGS) \
|
||||
- $(CNS_FFTDIR) $(CNS_FFTLIB); \
|
||||
+ $(LD) $(LDFLAGS) -o cns_solve-$$cns_string.exe $(OBJS) dmemory.o machine_c.o \
|
||||
+ $(CNS_FFTDIR) $(CNS_FFTLIB); \
|
||||
if [ -x cns_solve-$$cns_string.exe ]; \
|
||||
then echo "created executable file cns_solve-$$cns_string.exe"; \
|
||||
echo ""; cd ../bin; $(RM) -f cns_solve; $(RM) -f cns; \
|
||||
--- cns_solve_1.21/instlib/utils/Makefile 2004-08-30 00:40:35.000000000 +0200
|
||||
+++ cns_solve_1.21/instlib/utils/Makefile.new 2009-07-14 09:50:27.000000000 +0200
|
||||
@@ -22,14 +22,14 @@
|
||||
make clean
|
||||
|
||||
.f:
|
||||
- $(F77) -o $@ $(F77FLAGS) $(@).f $(F77LINK)
|
||||
+ $(F77) $(LDFLAGS) -o $@ $(F77FLAGS) $(@).f $(F77LINK)
|
||||
|
||||
.c:
|
||||
- $(CC) -o $@ $(CCFLAGS) $(@).c $(CCLINK)
|
||||
+ $(CC) $(LDFLAGS) -o $@ $(CCFLAGS) $(@).c $(CCLINK)
|
||||
|
||||
.l:
|
||||
lex $(@).l
|
||||
- $(CC) $(CCFLAGS) -o $@ lex.yy.c $(CCLINK) -l$(LEXLIB)
|
||||
+ $(CC) $(LDFLAGS) $(CCFLAGS) -o $@ lex.yy.c $(CCLINK) -l$(LEXLIB)
|
||||
|
||||
relink:
|
||||
@ cd $(CNS_INST)/utils; touch x; rm -f x `ls * | grep -v Makefile`
|
||||
@@ -1,126 +0,0 @@
|
||||
diff --git a/source/angledb.f b/source/angledb.f
|
||||
index 28ad657..eaa847d 100644
|
||||
--- a/source/angledb.f
|
||||
+++ b/source/angledb.f
|
||||
@@ -1416,10 +1416,10 @@ C include files
|
||||
C local variables
|
||||
INTEGER COUNT, SPTR, OLDCLASS, OLDMAXANGLEDBS
|
||||
INTEGER THETYPE, CURPSIS, CURPHIS
|
||||
- INTEGER CLASSINDEX
|
||||
+ INTEGER CLASINDEX
|
||||
DOUBLE PRECISION K1, CUTOFF
|
||||
CHARACTER*4 THENAME
|
||||
- CHARACTER*20 CLASSNAME
|
||||
+ CHARACTER*20 CLASNAME
|
||||
C begin
|
||||
C
|
||||
IF (ANGLEDBFLAG) THEN
|
||||
@@ -1450,10 +1450,10 @@ C
|
||||
ELSE IF (WD(1:4).EQ.'CLAS') THEN
|
||||
OLDCLASS = CURANGLEDBCLASS
|
||||
CALL NEXTWD('class name =')
|
||||
- CLASSNAME = WD(1:20)
|
||||
+ CLASNAME = WD(1:20)
|
||||
ANGLEDBMODE = NEW
|
||||
DO COUNT = 1, NANGLEDBCLASSES
|
||||
- IF (ANGDBCLASSNAMES(COUNT).EQ.CLASSNAME) THEN
|
||||
+ IF (ANGDBCLASSNAMES(COUNT).EQ.CLASNAME) THEN
|
||||
ANGLEDBMODE = UPDATE
|
||||
CURANGLEDBCLASS = COUNT
|
||||
END IF
|
||||
@@ -1472,7 +1472,7 @@ C
|
||||
END IF
|
||||
NANGLEDBCLASSES = NANGLEDBCLASSES + 1
|
||||
CURANGLEDBCLASS = NANGLEDBCLASSES
|
||||
- ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASSNAME
|
||||
+ ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASNAME
|
||||
ANGLEDBASSNDX(CURANGLEDBCLASS) = NANGLEDBS
|
||||
END IF
|
||||
C
|
||||
@@ -1733,16 +1733,16 @@ C
|
||||
& HEAP(ANGLEDBTPTR))
|
||||
ELSE IF (WD(1:4).EQ.'CLAS') THEN
|
||||
CALL NEXTWD('Class name>')
|
||||
- CLASSNAME = WD(1:20)
|
||||
- CLASSINDEX = 0
|
||||
+ CLASNAME = WD(1:20)
|
||||
+ CLASINDEX = 0
|
||||
DO COUNT = 1, NANGLEDBCLASSES
|
||||
IF (ANGDBCLASSNAMES(COUNT).EQ.
|
||||
- & CLASSNAME) THEN
|
||||
+ & CLASNAME) THEN
|
||||
PRINTTHISCLASS(COUNT) = .TRUE.
|
||||
- CLASSINDEX = COUNT
|
||||
+ CLASINDEX = COUNT
|
||||
END IF
|
||||
END DO
|
||||
- IF (CLASSINDEX.EQ.0) THEN
|
||||
+ IF (CLASINDEX.EQ.0) THEN
|
||||
CALL DSPERR('ANGLEDB',
|
||||
& 'unknown class. Using first.')
|
||||
PRINTTHISCLASS(1) = .TRUE.
|
||||
diff --git a/source/rama.f b/source/rama.f
|
||||
index c5d14f2..3063e7b 100644
|
||||
--- a/source/rama.f
|
||||
+++ b/source/rama.f
|
||||
@@ -1468,11 +1468,11 @@ C include files
|
||||
C local variables
|
||||
INTEGER COUNT, SPTR, OLDCLASS, OLDMAXRAMAS,
|
||||
& THETYPE, CURPSIS, CURPHIS,
|
||||
- & CURCHIS, CURTHTS, CLASSINDEX
|
||||
+ & CURCHIS, CURTHTS, CLASINDEX
|
||||
INTEGER CLEN
|
||||
DOUBLE PRECISION K1, CUTOFF
|
||||
CHARACTER*4 THENAME
|
||||
- CHARACTER*50 CLASSNAME
|
||||
+ CHARACTER*50 CLASNAME
|
||||
C begin
|
||||
C
|
||||
C this is used by READRAMA2 to hold the selection
|
||||
@@ -1503,10 +1503,10 @@ C
|
||||
ELSE IF (WD(1:4).EQ.'CLAS') THEN
|
||||
OLDCLASS = CURRAMACLASS
|
||||
CALL NEXTWD('class name =')
|
||||
- CLASSNAME = WD(1:50)
|
||||
+ CLASNAME = WD(1:50)
|
||||
RAMAMODE = NEW
|
||||
DO COUNT = 1, NRAMACLASSES
|
||||
- IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME) THEN
|
||||
+ IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME) THEN
|
||||
RAMAMODE = UPDATE
|
||||
CURRAMACLASS = COUNT
|
||||
END IF
|
||||
@@ -1525,7 +1525,7 @@ C
|
||||
END IF
|
||||
NRAMACLASSES = NRAMACLASSES + 1
|
||||
CURRAMACLASS = NRAMACLASSES
|
||||
- RAMACLASSNAMES(CURRAMACLASS) = CLASSNAME
|
||||
+ RAMACLASSNAMES(CURRAMACLASS) = CLASNAME
|
||||
END IF
|
||||
C
|
||||
C set force constant for current class,
|
||||
@@ -1954,18 +1954,18 @@ C
|
||||
& HEAP(RAMAATOMPTR), 0)
|
||||
ELSE IF (WD(1:4).EQ.'CLAS') THEN
|
||||
CALL NEXTWD('Class name>')
|
||||
- CLASSINDEX = 0
|
||||
+ CLASINDEX = 0
|
||||
DO COUNT = 1, NRAMACLASSES
|
||||
- IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME)
|
||||
- & CLASSINDEX = COUNT
|
||||
+ IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME)
|
||||
+ & CLASINDEX = COUNT
|
||||
END DO
|
||||
- IF (CLASSINDEX.EQ.0) THEN
|
||||
+ IF (CLASINDEX.EQ.0) THEN
|
||||
CALL DSPERR('RAMA',
|
||||
& 'unknown class. Using first.')
|
||||
- CLASSINDEX = 1
|
||||
+ CLASINDEX = 1
|
||||
END IF
|
||||
CALL PRINTRAMAS(CUTOFF, HEAP(CALCRAMAPTR),
|
||||
- & HEAP(RAMAATOMPTR), CLASSINDEX)
|
||||
+ & HEAP(RAMAATOMPTR), CLASINDEX)
|
||||
ELSE
|
||||
CALL DSPERR('RAMA',
|
||||
& 'Expected ALL or CLASs.')
|
||||
@@ -1,17 +0,0 @@
|
||||
diff --git a/instlib/source/Makefile.proto b/instlib/source/Makefile.proto
|
||||
index 0d0dd3e..ae9e422 100644
|
||||
--- a/instlib/source/Makefile.proto
|
||||
+++ b/instlib/source/Makefile.proto
|
||||
@@ -19,9 +19,9 @@ DEPENDS = $(OBJS) dmemory.o machine_c.o
|
||||
|
||||
# the default is to make the cns executable
|
||||
cns_solve:
|
||||
- @ make -k printflags F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
- @ make -k ../bin/cns_solve F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
- @ make -k exepurge
|
||||
+ @ make printflags F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
+ @ make ${MAKEOPTS} ../bin/cns_solve F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
+ @ make exepurge
|
||||
|
||||
# rule for the fortran routines
|
||||
$(OBJS):
|
||||
@@ -1,13 +0,0 @@
|
||||
diff --git a/utils/cluster_struc.cpp b/utils/cluster_struc.cpp
|
||||
index b64467a..5f727db 100644
|
||||
--- a/utils/cluster_struc.cpp
|
||||
+++ b/utils/cluster_struc.cpp
|
||||
@@ -173,7 +173,7 @@ int main(int argc, char *argv[]) {
|
||||
for (int i = 0; i < nrstruc; i++) {
|
||||
delete[] neighbor[i];
|
||||
}
|
||||
- delete[] neighbor, neighborcount;
|
||||
+ delete[] neighbor, delete[] neighborcount;
|
||||
return 5;
|
||||
}
|
||||
if (rmsd < cutoff) {
|
||||
@@ -1,80 +0,0 @@
|
||||
diff --git a/instlib/source/Makefile.proto b/instlib/source/Makefile.proto
|
||||
index 0d0dd3e..dd4b680 100644
|
||||
--- a/instlib/source/Makefile.proto
|
||||
+++ b/instlib/source/Makefile.proto
|
||||
@@ -11,6 +11,8 @@
|
||||
|
||||
SHELL=/bin/sh
|
||||
|
||||
+cns_string=`date "+%y%m%d%H%M"`
|
||||
+
|
||||
# commands
|
||||
RM = /bin/rm
|
||||
|
||||
@@ -19,32 +21,26 @@ DEPENDS = $(OBJS) dmemory.o machine_c.o
|
||||
|
||||
# the default is to make the cns executable
|
||||
cns_solve:
|
||||
- @ make -k printflags F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
- @ make -k ../bin/cns_solve F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
- @ make -k exepurge
|
||||
+ @ make printflags F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
+ @ make ${MAKEOPTS} ../bin/cns_solve F77BUG="$(debug)" DEBUG="$(debug)"
|
||||
+ @ make exepurge
|
||||
|
||||
# rule for the fortran routines
|
||||
$(OBJS):
|
||||
- @ echo "compiling: $(@:.o=.f)"; \
|
||||
- $(F77) -c $(F77FLAGS) $(@:.o=.f)
|
||||
+ $(F77) -c $(F77FLAGS) $(@:.o=.f)
|
||||
|
||||
# rule for the dynamic memory allocation C routines
|
||||
dmemory.o: dmemory.c
|
||||
- @ echo ; echo "compiling: $?"
|
||||
- @ $(CC) -c $(CCFLAGS) $?
|
||||
+ $(CC) -c $(CCFLAGS) $?
|
||||
|
||||
# rule for the machine specific C routines
|
||||
machine_c.o: machine_c.c
|
||||
- @ echo ; echo "compiling: $?"
|
||||
- @ $(CC) -c $(CCFLAGS) $?
|
||||
+ $(CC) -c $(CCFLAGS) $?
|
||||
|
||||
# rule for the executable itself
|
||||
../bin/cns_solve: $(DEPENDS)
|
||||
- @ echo ; echo "linking: cns_solve"; echo
|
||||
- @ cns_string=`date "+%y%m%d%H%M"`; \
|
||||
- $(LD) -o cns_solve-$$cns_string.exe $(OBJS) dmemory.o machine_c.o \
|
||||
- $(LDFLAGS) \
|
||||
- $(CNS_FFTDIR) $(CNS_FFTLIB); \
|
||||
+ $(LD) $(LDFLAGS) -o cns_solve-$$cns_string.exe $(OBJS) dmemory.o machine_c.o \
|
||||
+ $(CNS_FFTDIR) $(CNS_FFTLIB); \
|
||||
if [ -x cns_solve-$$cns_string.exe ]; \
|
||||
then echo "created executable file cns_solve-$$cns_string.exe"; \
|
||||
echo ""; cd ../bin; $(RM) -f cns_solve; $(RM) -f cns; \
|
||||
diff --git a/instlib/utils/Makefile b/instlib/utils/Makefile
|
||||
index 98de84f..4f32b34 100644
|
||||
--- a/instlib/utils/Makefile
|
||||
+++ b/instlib/utils/Makefile
|
||||
@@ -22,17 +22,17 @@ utils:
|
||||
make clean
|
||||
|
||||
.f:
|
||||
- $(F77) -o $@ $(F77FLAGS) $(@).f $(F77LINK)
|
||||
+ $(F77) $(LDFLAGS) -o $@ $(F77FLAGS) $(@).f $(F77LINK)
|
||||
|
||||
.c:
|
||||
- $(CC) -o $@ $(CCFLAGS) $(@).c $(CCLINK)
|
||||
+ $(CC) $(LDFLAGS) -o $@ $(CCFLAGS) $(@).c $(CCLINK)
|
||||
|
||||
.cpp:
|
||||
- $(CPP) -o $@ $(CCFLAGS) $(@).cpp $(CCLINK)
|
||||
+ $(CXX) $(LDFLAGS) -o $@ $(CXXFLAGS) $(@).cpp $(CCLINK)
|
||||
|
||||
.l:
|
||||
lex $(@).l
|
||||
- $(CC) $(CCFLAGS) -o $@ lex.yy.c $(CCLINK) -l$(LEXLIB)
|
||||
+ $(CC) $(LDFLAGS) $(CCFLAGS) -o $@ lex.yy.c $(CCLINK) -l$(LEXLIB)
|
||||
|
||||
relink:
|
||||
@ cd $(CNS_INST)/utils; touch x; rm -f x `ls * | grep -v Makefile`
|
||||
@@ -1,221 +0,0 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
# This file sets up the appropriate environmental variables and paths
|
||||
# for CNSsolve. In the case of the same machines with different versions
|
||||
# of the OS, backward compatibility is assumed - ie. a later version will
|
||||
# be setup for a previous version of the OS if nothing else is available.
|
||||
#
|
||||
# written by: Paul Adams
|
||||
#
|
||||
# copyright Yale University
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# >>>>>> Important: define the location of the CNSsolve directory <<<<<<
|
||||
#
|
||||
# CHANGE THE NEXT LINE TO POINT TO THE LOCATION OF THE CNSsolve DIRECTORY
|
||||
|
||||
CNS_SOLVE=_CNSsolve_location_
|
||||
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# full expansion of the CNS_SOLVE variable prior to use.
|
||||
#
|
||||
export CNS_SOLVE; CNS_SOLVE=$CNS_SOLVE
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# set the number of threads for SGI multiprocessors
|
||||
# if this causes a problem on other systems it can be commented out
|
||||
#
|
||||
export MP_SET_NUMTHREADS; MP_SET_NUMTHREADS=1
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# get the machine architecture
|
||||
#
|
||||
if [ -d $CNS_SOLVE ]; then
|
||||
if [ ! "$CNS_ARCH" ]; then
|
||||
export CNS_ARCH; CNS_ARCH=`$CNS_SOLVE/bin/getarch`
|
||||
fi
|
||||
else
|
||||
export CNS_ARCH; CNS_ARCH='unknown'
|
||||
fi
|
||||
#
|
||||
# system variables (this is needed for openmp)
|
||||
#
|
||||
ulimit -s unlimited
|
||||
# ==========================================================================
|
||||
#
|
||||
# general environmental variables
|
||||
#
|
||||
export CNS_LIB; CNS_LIB=$CNS_SOLVE/libraries
|
||||
export CNS_MODULE; CNS_MODULE=$CNS_SOLVE/modules
|
||||
export CNS_TOPPAR; CNS_TOPPAR=$CNS_LIB/toppar
|
||||
export CNS_CONFDB; CNS_CONFDB=$CNS_LIB/confdb
|
||||
export CNS_XTALLIB; CNS_XTALLIB=$CNS_LIB/xtal
|
||||
export CNS_NMRLIB; CNS_NMRLIB=$CNS_LIB/nmr
|
||||
export CNS_XRAYLIB; CNS_XRAYLIB=$CNS_LIB/xray
|
||||
export CNS_XTALMODULE; CNS_XTALMODULE=$CNS_MODULE/xtal
|
||||
export CNS_NMRMODULE; CNS_NMRMODULE=$CNS_MODULE/nmr
|
||||
export CNS_HELPLIB; CNS_HELPLIB=$CNS_SOLVE/helplib
|
||||
#
|
||||
# general user aliases
|
||||
#
|
||||
cns_web () { $CNS_SOLVE/bin/cns_web; }
|
||||
cns_header () { $CNS_SOLVE/bin/cns_header; }
|
||||
cns_info () { cat $CNS_SOLVE/bin/cns_info; }
|
||||
cns_transfer () { $CNS_SOLVE/bin/cns_transfer; }
|
||||
if [ -x $CNS_SOLVE/bin/cns_edit_local ]; then
|
||||
cns_edit () { $CNS_SOLVE/bin/cns_edit_local; }
|
||||
else
|
||||
cns_edit () { $CNS_SOLVE/bin/cns_edit; }
|
||||
fi
|
||||
run_tutorial () { "csh -f tutorial.csh"; }
|
||||
#
|
||||
# g77 compilation and use
|
||||
#
|
||||
g77on () { CNS_G77=ON; . $CNS_SOLVE/.cns_solve_env_sh; }
|
||||
g77off () { unset CNS_G77; . $CNS_SOLVE/.cns_solve_env_sh; }
|
||||
#
|
||||
# developer aliases
|
||||
#
|
||||
run_tests () { $CNS_SOLVE/bin/run_tests; }
|
||||
run_diffs () { $CNS_SOLVE/bin/run_diffs; }
|
||||
maketar () { $CNS_SOLVE/bin/maketar; }
|
||||
create_patch () { $CNS_SOLVE/bin/create_patch; }
|
||||
#
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# to do expansions - unset noglob just in case user has it otherwise
|
||||
#
|
||||
set +f
|
||||
#
|
||||
# try to set up appropriate path
|
||||
#
|
||||
# first strip off any trailing information (eg. _g77)
|
||||
#
|
||||
CNS_ARCH=`echo ${CNS_ARCH} | sed -e 's/_g77//g'`
|
||||
#
|
||||
cns_vendor=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $1}'`
|
||||
cns_cpu=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $2}'`
|
||||
cns_os=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $3}'`
|
||||
cns_major=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $4}'`
|
||||
cns_minor=`echo $cns_major | sed -e 's/\./ /g'`
|
||||
#
|
||||
# if we are looking for a specific type of setup then limit search
|
||||
#
|
||||
cns_dirs=""
|
||||
if [ ! "$CNS_G77" ]; then
|
||||
if /bin/ls -d $CNS_SOLVE/$cns_vendor-* >/dev/null 2>&1 ; then
|
||||
cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-* 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`"
|
||||
fi
|
||||
else
|
||||
CNS_ARCH="${CNS_ARCH}_g77"
|
||||
if /bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 >/dev/null 2>&1 ; then
|
||||
cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`"
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# first look for an exact match (with os version)
|
||||
#
|
||||
#
|
||||
cns_found=0
|
||||
if [ -n "$cns_dirs" ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major} -o \
|
||||
$cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major}_g77 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
done
|
||||
#
|
||||
#
|
||||
# now look for an exact match (without os version)
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os} -o \
|
||||
$cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}_g77 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
#
|
||||
# now look for a backwards compatible match (with os version major/minor)
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}' | sed 's/_g77//g'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-* ]; then
|
||||
osv_test=`echo $cns_major $cns_tmp_major | awk '{if ($1 > $2) print 1}'`
|
||||
if [ $osv_test -eq 1 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
#
|
||||
# now look for a wildcard match on cpu
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cpu_cpu=`echo $cns_cpu | sed 's/[0-9]*\.*[0-9]*$//'`
|
||||
cpu_ver=`echo $cns_cpu | sed 's/[A-Za-z]*//'`
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cns_tmp_cpu=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[0-9]*\.*[0-9]*$//'`
|
||||
cns_tmp_ver=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[A-Za-z]*//'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major} -o \
|
||||
$cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major}_g77 ]; then
|
||||
cpu_test=`echo $cpu_ver $cns_tmp_ver | awk '{if ($1 > $2) print 1}'`
|
||||
if [ $cpu_test -eq 1 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# if found set environment
|
||||
#
|
||||
if [ $cns_found -eq 1 ]; then
|
||||
#
|
||||
# set installation and source directory
|
||||
#
|
||||
export CNS_INST; CNS_INST=$CNS_SOLVE/$cns_archenv
|
||||
export CNS_SOURCE; CNS_SOURCE=$CNS_INST/source
|
||||
#
|
||||
# path for CNSsolve utility programs
|
||||
#
|
||||
if [ -d $CNS_SOLVE/$cns_archenv/utils ]; then
|
||||
export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/utils`
|
||||
fi
|
||||
#
|
||||
# path for CNSsolve executable if installed
|
||||
#
|
||||
if [ -d $CNS_SOLVE/$cns_archenv/bin ]; then
|
||||
export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/bin`
|
||||
fi
|
||||
fi
|
||||
#
|
||||
unset cns_vendor cns_cpu cns_os cns_major cns_minor cns_tmp_major cns_tmp_minor
|
||||
unset cns_dir cns_dirs cns_found cns_archenv cns_diff cns_count cns_same
|
||||
unset cpu_cpu cpu_ver cns_tmp_cpu cns_tmp_ver cpu_test osv_test
|
||||
#
|
||||
@@ -1,229 +0,0 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
# This file sets up the appropriate environmental variables and paths
|
||||
# for CNSsolve. In the case of the same machines with different versions
|
||||
# of the OS, backward compatibility is assumed - ie. a later version will
|
||||
# be setup for a previous version of the OS if nothing else is available.
|
||||
#
|
||||
# written by: Paul Adams
|
||||
#
|
||||
# copyright Yale University
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# >>>>>> Important: define the location of the CNSsolve directory <<<<<<
|
||||
#
|
||||
# CHANGE THE NEXT LINE TO POINT TO THE LOCATION OF THE CNSsolve DIRECTORY
|
||||
|
||||
CNS_SOLVE=_CNSsolve_location_
|
||||
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# full expansion of the CNS_SOLVE variable prior to use.
|
||||
#
|
||||
export CNS_SOLVE; CNS_SOLVE=$CNS_SOLVE
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# get the machine architecture
|
||||
#
|
||||
if [ -d $CNS_SOLVE ]; then
|
||||
if [ ! "$CNS_ARCH" ]; then
|
||||
export CNS_ARCH; CNS_ARCH=`$CNS_SOLVE/bin/getarch`
|
||||
fi
|
||||
else
|
||||
export CNS_ARCH; CNS_ARCH='unknown'
|
||||
fi
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# system variables for OpenMP
|
||||
#
|
||||
# The default stack sizes are usually insufficient, especially when
|
||||
# CNS is compiled using OpenMP. If the stack sizes are too
|
||||
# small segfaults may occur. Recommended setting for "stacksize":
|
||||
limit stacksize unlimited
|
||||
#
|
||||
# KMP_STACKSIZE is specific for Intel ifort, icc:
|
||||
##setenv KMP_STACKSIZE 256m
|
||||
#
|
||||
# OMP_STACKSIZE is used by all compilers:
|
||||
setenv OMP_STACKSIZE 256m
|
||||
#
|
||||
# Uncomment the following line and change as appropriate to set the number
|
||||
# of processors (threads) to use.
|
||||
###setenv OMP_NUM_THREADS 4
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# general environmental variables
|
||||
#
|
||||
export CNS_LIB; CNS_LIB=$CNS_SOLVE/libraries
|
||||
export CNS_MODULE; CNS_MODULE=$CNS_SOLVE/modules
|
||||
export CNS_TOPPAR; CNS_TOPPAR=$CNS_LIB/toppar
|
||||
export CNS_CONFDB; CNS_CONFDB=$CNS_LIB/confdb
|
||||
export CNS_XTALLIB; CNS_XTALLIB=$CNS_LIB/xtal
|
||||
export CNS_NMRLIB; CNS_NMRLIB=$CNS_LIB/nmr
|
||||
export CNS_XRAYLIB; CNS_XRAYLIB=$CNS_LIB/xray
|
||||
export CNS_XTALMODULE; CNS_XTALMODULE=$CNS_MODULE/xtal
|
||||
export CNS_NMRMODULE; CNS_NMRMODULE=$CNS_MODULE/nmr
|
||||
export CNS_HELPLIB; CNS_HELPLIB=$CNS_SOLVE/helplib
|
||||
#
|
||||
# general user aliases
|
||||
#
|
||||
cns_web () { $CNS_SOLVE/bin/cns_web; }
|
||||
cns_header () { $CNS_SOLVE/bin/cns_header; }
|
||||
cns_info () { cat $CNS_SOLVE/bin/cns_info; }
|
||||
cns_transfer () { $CNS_SOLVE/bin/cns_transfer; }
|
||||
if [ -x $CNS_SOLVE/bin/cns_edit_local ]; then
|
||||
cns_edit () { $CNS_SOLVE/bin/cns_edit_local; }
|
||||
else
|
||||
cns_edit () { $CNS_SOLVE/bin/cns_edit; }
|
||||
fi
|
||||
#
|
||||
# g77 compilation and use
|
||||
#
|
||||
g77on () { CNS_G77=ON; . $CNS_SOLVE/.cns_solve_env_sh; }
|
||||
g77off () { unset CNS_G77; . $CNS_SOLVE/.cns_solve_env_sh; }
|
||||
#
|
||||
# developer aliases
|
||||
#
|
||||
run_tests () { $CNS_SOLVE/bin/run_tests; }
|
||||
run_diffs () { $CNS_SOLVE/bin/run_diffs; }
|
||||
maketar () { $CNS_SOLVE/bin/maketar; }
|
||||
create_patch () { $CNS_SOLVE/bin/create_patch; }
|
||||
#
|
||||
#
|
||||
# ==========================================================================
|
||||
#
|
||||
# to do expansions - unset noglob just in case user has it otherwise
|
||||
#
|
||||
set +f
|
||||
#
|
||||
# try to set up appropriate path
|
||||
#
|
||||
# first strip off any trailing information (eg. _g77)
|
||||
#
|
||||
CNS_ARCH=`echo ${CNS_ARCH} | sed -e 's/_g77//g'`
|
||||
#
|
||||
cns_vendor=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $1}'`
|
||||
cns_cpu=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $2}'`
|
||||
cns_os=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $3}'`
|
||||
cns_major=`echo $CNS_ARCH | awk 'BEGIN{FS="-"}{print $4}'`
|
||||
cns_minor=`echo $cns_major | sed -e 's/\./ /g'`
|
||||
#
|
||||
# if we are looking for a specific type of setup then limit search
|
||||
#
|
||||
cns_dirs=""
|
||||
if [ ! "$CNS_G77" ]; then
|
||||
if /bin/ls -d $CNS_SOLVE/$cns_vendor-* >/dev/null 2>&1 ; then
|
||||
cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-* 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`"
|
||||
fi
|
||||
else
|
||||
CNS_ARCH="${CNS_ARCH}_g77"
|
||||
if /bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 >/dev/null 2>&1 ; then
|
||||
cns_dirs="`/bin/ls -d $CNS_SOLVE/$cns_vendor-*_g77 2>&1 | awk 'BEGIN{FS="/"}{print $NF}' | sort -t\- -n -r -k 3 -k 4`"
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# first look for an exact match (with os version)
|
||||
#
|
||||
#
|
||||
cns_found=0
|
||||
if [ -n "$cns_dirs" ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major} -o \
|
||||
$cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-${cns_major}_g77 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
done
|
||||
#
|
||||
#
|
||||
# now look for an exact match (without os version)
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os} -o \
|
||||
$cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}_g77 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
#
|
||||
# now look for a backwards compatible match (with os version major/minor)
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cns_tmp_major=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $4}' | sed 's/_g77//g'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cns_cpu}-${cns_os}-* ]; then
|
||||
osv_test=`echo $cns_major $cns_tmp_major | awk '{if ($1 > $2) print 1}'`
|
||||
if [ $osv_test -eq 1 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
#
|
||||
# now look for a wildcard match on cpu
|
||||
#
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cpu_cpu=`echo $cns_cpu | sed 's/[0-9]*\.*[0-9]*$//'`
|
||||
cpu_ver=`echo $cns_cpu | sed 's/[A-Za-z]*//'`
|
||||
for cns_dir in $cns_dirs ; do
|
||||
if [ $cns_found -eq 0 ]; then
|
||||
cns_tmp_cpu=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[0-9]*\.*[0-9]*$//'`
|
||||
cns_tmp_ver=`echo $cns_dir | awk 'BEGIN{FS="-"}{print $2}' | sed 's/[A-Za-z]*//'`
|
||||
if [ -f $CNS_SOLVE/$cns_dir/bin/cns_solve ]; then
|
||||
if [ $cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major} -o \
|
||||
$cns_dir = ${cns_vendor}-${cpu_cpu}*-${cns_os}-${cns_major}_g77 ]; then
|
||||
cpu_test=`echo $cpu_ver $cns_tmp_ver | awk '{if ($1 > $2) print 1}'`
|
||||
if [ $cpu_test -eq 1 ]; then
|
||||
cns_archenv=$cns_dir
|
||||
cns_found=1
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# if found set environment
|
||||
#
|
||||
if [ $cns_found -eq 1 ]; then
|
||||
#
|
||||
# set installation and source directory
|
||||
#
|
||||
export CNS_INST; CNS_INST=$CNS_SOLVE/$cns_archenv
|
||||
export CNS_SOURCE; CNS_SOURCE=$CNS_INST/source
|
||||
#
|
||||
# path for CNSsolve utility programs
|
||||
#
|
||||
if [ -d $CNS_SOLVE/$cns_archenv/utils ]; then
|
||||
export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/utils`
|
||||
fi
|
||||
#
|
||||
# path for CNSsolve executable if installed
|
||||
#
|
||||
if [ -d $CNS_SOLVE/$cns_archenv/bin ]; then
|
||||
export PATH; PATH=`$CNS_SOLVE/bin/modify_path -sh $CNS_SOLVE/$cns_archenv/bin`
|
||||
fi
|
||||
fi
|
||||
#
|
||||
unset cns_vendor cns_cpu cns_os cns_major cns_minor cns_tmp_major cns_tmp_minor
|
||||
unset cns_dir cns_dirs cns_found cns_archenv cns_diff cns_count cns_same
|
||||
unset cpu_cpu cpu_ver cns_tmp_cpu cns_tmp_ver cpu_test osv_test
|
||||
#
|
||||
@@ -1,21 +0,0 @@
|
||||
<?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>
|
||||
<use>
|
||||
<flag name="aria"> Support patch for sci-chemistry/aria</flag>
|
||||
</use>
|
||||
<longdescription>
|
||||
Crystallography and NMR System (CNS) is the result of an international
|
||||
collaborative effort among several research groups. The program has
|
||||
been designed to provide a flexible multi-level hierachical approach for the
|
||||
most commonly used algorithms in macromolecular structure determination.
|
||||
Highlights include heavy atom searching, experimental phasing (including
|
||||
MAD and MIR), density modification, crystallographic refinement with maximum
|
||||
likelihood targets, and NMR structure calculation using NOEs, J-coupling,
|
||||
chemical shift, and dipolar coupling data.
|
||||
</longdescription>
|
||||
</pkgmetadata>
|
||||
@@ -1,6 +0,0 @@
|
||||
DIST analysis2.3.1r2.tar.gz 21683215 BLAKE2B 9eaf77987ff47be3d2ce4f9e9d9a94ce917fd57114181fb2beea56658e5d8e6b6b5b14765b198b29035e6d3b60d3f8fb87b7b21883292a86c3fcf3a36f6f3b50 SHA512 96bf75d1e958340d83836348f5a3045e5b2632913c66d9d74272140085800ea096f1ae53eadfb5bc0eba76804f1864553e82a517d637bdc3bace71b0c1c785ee
|
||||
DIST analysis2.4.0.tar.gz 36047222 BLAKE2B 6d38abb06922a4487eed77e19bb920e11f7c6a94e8e62554289310da0ca3555f9ba62e3f9cc52dc9df022ff0d0aebb95d60edd11ce54c645ffaa6efd9cfadab5 SHA512 2f9c5abd401675796d64c620f6142b484084c54af98e0a4800b2bea81de447d711d594ccf773f86ef6631f0482fe0a0ad2881da713d6e022e0704f8dea8d65d9
|
||||
DIST analysis2.4.1.tar.gz 36088236 BLAKE2B 8aaf4ffe5a8dc7a6b805a7a66e163cb03b0fc8a45617ebf892268a2f3658e49c48e3c2de4ea654a840eef2c01cf3a3f28f45e053697e68bbc83ce22d19a29cf3 SHA512 db44468c360d51815614fe0055505001c0a7a722f980c2c049c00524672bdfd4a507134ce1d68b29ebf622ffe94e0c9bb9685fea5b3441790b997a64f78c0dc1
|
||||
DIST analysis2.4.2.tar.gz 36390919 BLAKE2B 5e7fa44b2029d834ef634b2cd9f2c34d7e6dbfd3e257b9344cff92d13750a21325a2a2f82eb072ae385c528a7406796959c8201edbc1422bc54a17e176d7db33 SHA512 694faefd3c085b559b6bb4729141a9ab885334f578bfbb0ebf260366dbca38c31738d5f5af50b5c7ea16b304b27adf80411082859796a5afeec630c36d56bd8b
|
||||
DIST ccpn-update-2.3.1-140425.patch.xz 19020 BLAKE2B 6d86ef7ddeb639b1c7ef50b3b206f4db726369e4c81bb0cd47f1aeec2f1a06d57573e378c1366feca2f35c4db18dc0ae19a9e35de5804595370b8d80f9d41b0c SHA512 071e1a0c4f589a76a6878cb5636516304c3eb9d929924ed1d03c1838cb1d894cc330cc5c6c0b222a71e24513e212f469a69fc3e746ea82e34eb669292d7ce52e
|
||||
DIST ccpn-update-2.4.0-140425.patch.xz 1096 BLAKE2B 64aaa083771e84616dd193f3a8ca181386c0784597868d6105744376919e7bab20ec24cdb864e01f6ae5d61b73f304f698824d949a380d7773d03c98f2078816 SHA512 8c1d3df4210f02e8fbb07caabab740c115769457296ae62903f5401ca875b006e355b99dcda32f9606c93c84b0e0cee07acff53fc953bc77918597b58f826e0f
|
||||
@@ -1,68 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
|
||||
inherit eutils portability python-r1 versionator
|
||||
|
||||
PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN/-data}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})r2"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR - Data"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www2.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] && SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE=""
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
!<sci-chemistry/ccpn-${PVR}"
|
||||
DEPEND=""
|
||||
|
||||
RESTRICT="binchecks strip"
|
||||
|
||||
S="${WORKDIR}"/ccpnmr/ccpnmr2.3
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
cp "${FILESDIR}"/312+ccpn_rhf22_2013-10-02-16-17-30-923_00001.xml data/ccp/nmr/NmrExpPrototype/ || die
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local i pydocs in_path ein_path
|
||||
|
||||
dodir /usr/share/doc/${PF}/html
|
||||
sed \
|
||||
-e "s:../ccpnmr2.1:${EPREFIX}/usr/share/doc/${PF}/html:g" \
|
||||
../doc/index.html > "${ED}"/usr/share/doc/${PF}/html/index.html || die
|
||||
treecopy $(find python/ -name doc -type d) "${ED}"/usr/share/doc/${PF}/html/
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
|
||||
symlinking() {
|
||||
in_path=$(python_get_sitedir)/ccpn
|
||||
ein_path="${in_path#${EPREFIX}}"
|
||||
dosym ../../../../share/doc/${PF}/html ${ein_path}/doc
|
||||
for i in ${pydocs}; do
|
||||
dosym /usr/share/doc/${PF}/html/${i} ${ein_path}/${i}
|
||||
done
|
||||
dosym /usr/share/ccpn/data ${ein_path}/data
|
||||
dosym /usr/share/ccpn/model ${ein_path}/model
|
||||
}
|
||||
python_foreach_impl symlinking
|
||||
|
||||
dohtml -r doc/*
|
||||
insinto /usr/share/ccpn
|
||||
doins -r data model
|
||||
}
|
||||
@@ -1,68 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
|
||||
inherit eutils portability python-r1 versionator
|
||||
|
||||
PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN/-data}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR - Data"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www2.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] && SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE=""
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
!<sci-chemistry/ccpn-${PVR}"
|
||||
DEPEND=""
|
||||
|
||||
RESTRICT="binchecks strip"
|
||||
|
||||
S="${WORKDIR}"/ccpnmr/ccpnmr2.4
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
cp "${FILESDIR}"/312+ccpn_rhf22_2013-10-02-16-17-30-923_00001.xml data/ccp/nmr/NmrExpPrototype/ || die
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local i pydocs in_path ein_path
|
||||
|
||||
dodir /usr/share/doc/${PF}/html
|
||||
sed \
|
||||
-e "s:../ccpnmr2.1:${EPREFIX}/usr/share/doc/${PF}/html:g" \
|
||||
../doc/index.html > "${ED}"/usr/share/doc/${PF}/html/index.html || die
|
||||
treecopy $(find python/ -name doc -type d) "${ED}"/usr/share/doc/${PF}/html/
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
|
||||
symlinking() {
|
||||
in_path=$(python_get_sitedir)/ccpn
|
||||
ein_path="${in_path#${EPREFIX}}"
|
||||
dosym ../../../../share/doc/${PF}/html ${ein_path}/doc
|
||||
for i in ${pydocs}; do
|
||||
dosym /usr/share/doc/${PF}/html/${i} ${ein_path}/${i}
|
||||
done
|
||||
dosym /usr/share/ccpn/data ${ein_path}/data
|
||||
dosym /usr/share/ccpn/model ${ein_path}/model
|
||||
}
|
||||
python_foreach_impl symlinking
|
||||
|
||||
dohtml -r doc/*
|
||||
insinto /usr/share/ccpn
|
||||
doins -r data model
|
||||
}
|
||||
@@ -1,68 +0,0 @@
|
||||
# Copyright 1999-2014 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
|
||||
inherit eutils portability python-r1 versionator
|
||||
|
||||
#PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN/-data}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR - Data"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www2.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] && SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE=""
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
!<sci-chemistry/ccpn-${PVR}"
|
||||
DEPEND=""
|
||||
|
||||
RESTRICT="binchecks strip"
|
||||
|
||||
S="${WORKDIR}"/ccpnmr/ccpnmr2.4
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
cp "${FILESDIR}"/312+ccpn_rhf22_2013-10-02-16-17-30-923_00001.xml data/ccp/nmr/NmrExpPrototype/ || die
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local i pydocs in_path ein_path
|
||||
|
||||
dodir /usr/share/doc/${PF}/html
|
||||
sed \
|
||||
-e "s:../ccpnmr2.1:${EPREFIX}/usr/share/doc/${PF}/html:g" \
|
||||
../doc/index.html > "${ED}"/usr/share/doc/${PF}/html/index.html || die
|
||||
treecopy $(find python/ -name doc -type d) "${ED}"/usr/share/doc/${PF}/html/
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
|
||||
symlinking() {
|
||||
in_path=$(python_get_sitedir)/ccpn
|
||||
ein_path="${in_path#${EPREFIX}}"
|
||||
dosym ../../../../share/doc/${PF}/html ${ein_path}/doc
|
||||
for i in ${pydocs}; do
|
||||
dosym /usr/share/doc/${PF}/html/${i} ${ein_path}/${i}
|
||||
done
|
||||
dosym /usr/share/ccpn/data ${ein_path}/data
|
||||
dosym /usr/share/ccpn/model ${ein_path}/model
|
||||
}
|
||||
python_foreach_impl symlinking
|
||||
|
||||
dohtml -r doc/*
|
||||
insinto /usr/share/ccpn
|
||||
doins -r data model
|
||||
}
|
||||
@@ -1,68 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python2_7 )
|
||||
|
||||
inherit eutils portability python-r1 versionator
|
||||
|
||||
#PATCHSET="${PV##*_p}"
|
||||
MY_PN="${PN/-data}mr"
|
||||
MY_PV="$(replace_version_separator 3 _ ${PV%%_p*})"
|
||||
MY_MAJOR="$(get_version_component_range 1-3)"
|
||||
|
||||
DESCRIPTION="The Collaborative Computing Project for NMR - Data"
|
||||
HOMEPAGE="http://www.ccpn.ac.uk/v2-software/software"
|
||||
SRC_URI="http://www2.ccpn.ac.uk/download/${MY_PN}/analysis${MY_PV}.tar.gz"
|
||||
[[ -n ${PATCHSET} ]] && SRC_URI+=" https://dev.gentoo.org/~jlec/distfiles/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch.xz"
|
||||
|
||||
SLOT="0"
|
||||
LICENSE="|| ( CCPN LGPL-2.1 )"
|
||||
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
|
||||
IUSE=""
|
||||
|
||||
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
|
||||
|
||||
RDEPEND="
|
||||
${PYTHON_DEPS}
|
||||
!<sci-chemistry/ccpn-${PVR}"
|
||||
DEPEND=""
|
||||
|
||||
RESTRICT="binchecks strip"
|
||||
|
||||
S="${WORKDIR}"/ccpnmr/ccpnmr2.4
|
||||
|
||||
src_prepare() {
|
||||
[[ -n ${PATCHSET} ]] && \
|
||||
epatch "${WORKDIR}"/ccpn-update-${MY_MAJOR}-${PATCHSET}.patch
|
||||
cp "${FILESDIR}"/312+ccpn_rhf22_2013-10-02-16-17-30-923_00001.xml data/ccp/nmr/NmrExpPrototype/ || die
|
||||
}
|
||||
|
||||
src_install() {
|
||||
local i pydocs in_path ein_path
|
||||
|
||||
dodir /usr/share/doc/${PF}/html
|
||||
sed \
|
||||
-e "s:../ccpnmr2.1:${EPREFIX}/usr/share/doc/${PF}/html:g" \
|
||||
../doc/index.html > "${ED}"/usr/share/doc/${PF}/html/index.html || die
|
||||
treecopy $(find python/ -name doc -type d) "${ED}"/usr/share/doc/${PF}/html/
|
||||
|
||||
pydocs="$(find python -name doc -type d)"
|
||||
|
||||
symlinking() {
|
||||
in_path=$(python_get_sitedir)/ccpn
|
||||
ein_path="${in_path#${EPREFIX}}"
|
||||
dosym ../../../../share/doc/${PF}/html ${ein_path}/doc
|
||||
for i in ${pydocs}; do
|
||||
dosym /usr/share/doc/${PF}/html/${i} ${ein_path}/${i}
|
||||
done
|
||||
dosym /usr/share/ccpn/data ${ein_path}/data
|
||||
dosym /usr/share/ccpn/model ${ein_path}/model
|
||||
}
|
||||
python_foreach_impl symlinking
|
||||
|
||||
dohtml -r doc/*
|
||||
insinto /usr/share/ccpn
|
||||
doins -r data model
|
||||
}
|
||||
@@ -1,140 +0,0 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<_StorageUnit release="2.1.2" originator="CCPN Python XmlIO" packageGuid="www.ccpn.ac.uk_Fogh_2006-08-16-14:22:45_00019" time="Wed Oct 2 16:22:49 2013">
|
||||
|
||||
<NMRX.NmrExpPrototype _ID="_1" createdBy="ccpnRef" guid="ccpn_rhf22_2013-10-02-16-17-30-923_00001" lastUnlockedBy="editor" serial="312">
|
||||
<NMRX.NmrExpPrototype.category>
|
||||
<NMRX.ExpCategory>through-bond</NMRX.ExpCategory>
|
||||
</NMRX.NmrExpPrototype.category>
|
||||
<NMRX.NmrExpPrototype.details>
|
||||
<IMPL.Text>e.g. POST-C7, INADEQUATE</IMPL.Text>
|
||||
</NMRX.NmrExpPrototype.details>
|
||||
<NMRX.NmrExpPrototype.name>
|
||||
<IMPL.Line>C[DQ(CC)]_C.through-space</IMPL.Line>
|
||||
</NMRX.NmrExpPrototype.name>
|
||||
<NMRX.NmrExpPrototype.synonym>
|
||||
<IMPL.Line>13C DQ</IMPL.Line>
|
||||
</NMRX.NmrExpPrototype.synonym>
|
||||
<NMRX.NmrExpPrototype.atomSites>
|
||||
<NMRX.AtomSite _ID="_2" isotopeCode="13C" name="C" serial="1">
|
||||
<NMRX.AtomSite.expMeasurements> _3 _4</NMRX.AtomSite.expMeasurements>
|
||||
<NMRX.AtomSite.expTransfers> _5 _6</NMRX.AtomSite.expTransfers>
|
||||
</NMRX.AtomSite>
|
||||
<NMRX.AtomSite _ID="_7" isotopeCode="13C" name="C" serial="2">
|
||||
<NMRX.AtomSite.expMeasurements> _4</NMRX.AtomSite.expMeasurements>
|
||||
<NMRX.AtomSite.expTransfers> _5</NMRX.AtomSite.expTransfers>
|
||||
</NMRX.AtomSite>
|
||||
<NMRX.AtomSite _ID="_8" isotopeCode="13C" name="C" serial="3">
|
||||
<NMRX.AtomSite.expMeasurements> _9</NMRX.AtomSite.expMeasurements>
|
||||
<NMRX.AtomSite.expTransfers> _6</NMRX.AtomSite.expTransfers>
|
||||
</NMRX.AtomSite>
|
||||
</NMRX.NmrExpPrototype.atomSites>
|
||||
<NMRX.NmrExpPrototype.expGraphs>
|
||||
<NMRX.ExpGraph _ID="_10" serial="1">
|
||||
<NMRX.ExpGraph.expSteps>
|
||||
<NMRX.ExpStep _ID="_11" serial="1" stepNumber="1">
|
||||
</NMRX.ExpStep>
|
||||
<NMRX.ExpStep _ID="_12" serial="2" stepNumber="2">
|
||||
</NMRX.ExpStep>
|
||||
<NMRX.ExpStep _ID="_13" serial="3" stepNumber="3">
|
||||
</NMRX.ExpStep>
|
||||
<NMRX.ExpStep _ID="_14" serial="4" stepNumber="4">
|
||||
</NMRX.ExpStep>
|
||||
</NMRX.ExpGraph.expSteps>
|
||||
<NMRX.ExpGraph.expTransfers>
|
||||
<NMRX.ExpTransfer _ID="_5" serial="1" transferType="onebond">
|
||||
<NMRX.ExpTransfer.atomSites> _7 _2</NMRX.ExpTransfer.atomSites>
|
||||
</NMRX.ExpTransfer>
|
||||
<NMRX.ExpTransfer _ID="_6" serial="2" transferToSelf="true" transferType="through-space">
|
||||
<NMRX.ExpTransfer.atomSites> _8 _2</NMRX.ExpTransfer.atomSites>
|
||||
</NMRX.ExpTransfer>
|
||||
</NMRX.ExpGraph.expTransfers>
|
||||
</NMRX.ExpGraph>
|
||||
</NMRX.NmrExpPrototype.expGraphs>
|
||||
<NMRX.NmrExpPrototype.expMeasurements>
|
||||
<NMRX.ExpMeasurement _ID="_3" serial="1">
|
||||
<NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurementType>Shift</NMRX.ExpMeasurementType>
|
||||
</NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurement.atomSites> _2</NMRX.ExpMeasurement.atomSites>
|
||||
<NMRX.ExpMeasurement.expSteps> _11 _13</NMRX.ExpMeasurement.expSteps>
|
||||
<NMRX.ExpMeasurement.refExpDimRefs> _15</NMRX.ExpMeasurement.refExpDimRefs>
|
||||
</NMRX.ExpMeasurement>
|
||||
<NMRX.ExpMeasurement _ID="_4" serial="2">
|
||||
<NMRX.ExpMeasurement.atomSiteWeights> 1.0 1.0</NMRX.ExpMeasurement.atomSiteWeights>
|
||||
<NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurementType>MQShift</NMRX.ExpMeasurementType>
|
||||
</NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurement.atomSites> _2 _7</NMRX.ExpMeasurement.atomSites>
|
||||
<NMRX.ExpMeasurement.expSteps> _12</NMRX.ExpMeasurement.expSteps>
|
||||
<NMRX.ExpMeasurement.refExpDimRefs> _16 _17</NMRX.ExpMeasurement.refExpDimRefs>
|
||||
</NMRX.ExpMeasurement>
|
||||
<NMRX.ExpMeasurement _ID="_9" serial="3">
|
||||
<NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurementType>Shift</NMRX.ExpMeasurementType>
|
||||
</NMRX.ExpMeasurement.measurementType>
|
||||
<NMRX.ExpMeasurement.atomSites> _8</NMRX.ExpMeasurement.atomSites>
|
||||
<NMRX.ExpMeasurement.expSteps> _14</NMRX.ExpMeasurement.expSteps>
|
||||
<NMRX.ExpMeasurement.refExpDimRefs> _18 _19</NMRX.ExpMeasurement.refExpDimRefs>
|
||||
</NMRX.ExpMeasurement>
|
||||
</NMRX.NmrExpPrototype.expMeasurements>
|
||||
<NMRX.NmrExpPrototype.refExperiments>
|
||||
<NMRX.RefExperiment _ID="_20" serial="3">
|
||||
<NMRX.RefExperiment.name>
|
||||
<IMPL.Line>C[DQ(CC)]_C.through-space</IMPL.Line>
|
||||
</NMRX.RefExperiment.name>
|
||||
<NMRX.RefExperiment.synonym>
|
||||
<IMPL.Line>13C DQ-SQ-SQ</IMPL.Line>
|
||||
</NMRX.RefExperiment.synonym>
|
||||
<NMRX.RefExperiment.refExpDims>
|
||||
<NMRX.RefExpDim _ID="_21" dim="1">
|
||||
<NMRX.RefExpDim.refExpDimRefs>
|
||||
<NMRX.RefExpDimRef _ID="_19" serial="1">
|
||||
<NMRX.RefExpDimRef.validScalingFactors> 1.0</NMRX.RefExpDimRef.validScalingFactors>
|
||||
</NMRX.RefExpDimRef>
|
||||
</NMRX.RefExpDim.refExpDimRefs>
|
||||
</NMRX.RefExpDim>
|
||||
<NMRX.RefExpDim _ID="_22" dim="2">
|
||||
<NMRX.RefExpDim.refExpDimRefs>
|
||||
<NMRX.RefExpDimRef _ID="_15" serial="1">
|
||||
<NMRX.RefExpDimRef.validScalingFactors> 1.0</NMRX.RefExpDimRef.validScalingFactors>
|
||||
</NMRX.RefExpDimRef>
|
||||
</NMRX.RefExpDim.refExpDimRefs>
|
||||
</NMRX.RefExpDim>
|
||||
<NMRX.RefExpDim _ID="_23" dim="3">
|
||||
<NMRX.RefExpDim.refExpDimRefs>
|
||||
<NMRX.RefExpDimRef _ID="_17" serial="1">
|
||||
<NMRX.RefExpDimRef.validScalingFactors> 1.0</NMRX.RefExpDimRef.validScalingFactors>
|
||||
</NMRX.RefExpDimRef>
|
||||
</NMRX.RefExpDim.refExpDimRefs>
|
||||
</NMRX.RefExpDim>
|
||||
</NMRX.RefExperiment.refExpDims>
|
||||
</NMRX.RefExperiment>
|
||||
<NMRX.RefExperiment _ID="_24" serial="4">
|
||||
<NMRX.RefExperiment.name>
|
||||
<IMPL.Line>c[DQ(CC)]_C.through-space</IMPL.Line>
|
||||
</NMRX.RefExperiment.name>
|
||||
<NMRX.RefExperiment.synonym>
|
||||
<IMPL.Line>13C DQ-SQ-SQ</IMPL.Line>
|
||||
</NMRX.RefExperiment.synonym>
|
||||
<NMRX.RefExperiment.refExpDims>
|
||||
<NMRX.RefExpDim _ID="_25" dim="1">
|
||||
<NMRX.RefExpDim.refExpDimRefs>
|
||||
<NMRX.RefExpDimRef _ID="_18" serial="1">
|
||||
<NMRX.RefExpDimRef.validScalingFactors> 1.0</NMRX.RefExpDimRef.validScalingFactors>
|
||||
</NMRX.RefExpDimRef>
|
||||
</NMRX.RefExpDim.refExpDimRefs>
|
||||
</NMRX.RefExpDim>
|
||||
<NMRX.RefExpDim _ID="_26" dim="2">
|
||||
<NMRX.RefExpDim.refExpDimRefs>
|
||||
<NMRX.RefExpDimRef _ID="_16" serial="1">
|
||||
<NMRX.RefExpDimRef.validScalingFactors> 1.0</NMRX.RefExpDimRef.validScalingFactors>
|
||||
</NMRX.RefExpDimRef>
|
||||
</NMRX.RefExpDim.refExpDimRefs>
|
||||
</NMRX.RefExpDim>
|
||||
</NMRX.RefExperiment.refExpDims>
|
||||
</NMRX.RefExperiment>
|
||||
</NMRX.NmrExpPrototype.refExperiments>
|
||||
</NMRX.NmrExpPrototype>
|
||||
|
||||
</_StorageUnit>
|
||||
<!--End of Memops Data-->
|
||||
@@ -1,8 +0,0 @@
|
||||
<?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>
|
||||
</pkgmetadata>
|
||||
Reference in New Issue
Block a user