sci-chemistry{,libs}/*: drop last-rited packages

Signed-off-by: Aaron Bauman <bman@gentoo.org>
This commit is contained in:
Aaron Bauman
2019-11-20 12:09:50 -05:00
parent e73d63e1fb
commit a9bfbe13e1
41 changed files with 0 additions and 2747 deletions

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@@ -341,18 +341,6 @@ www-servers/thin
# Removal in 30 days. Bug #697376.
app-text/scrollkeeper
# Michał Górny <mgorny@gentoo.org> (2019-10-19)
# sci-chemistry/ccpn is unfetchable and mirror-restricted.
# sci-chemistry/aria is its reverse dependency which can't be installed
# as a result.
# sci-chemistry/cns is fetch-restricted and the package request form
# is dead. Also, its only dependency is aria.
# Removal in 30 days. Bug #695784.
sci-chemistry/aria
sci-chemistry/ccpn
sci-libs/ccpn-data
sci-chemistry/cns
# Michał Górny <mgorny@gentoo.org> (2019-10-19)
# The Linux installer/update is unfetchable, and can't be redistributed.
# Removal in 30 days. Bug #695778.

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@@ -1 +0,0 @@
DIST aria2.3.2_08.26.2013.tar.gz 1878602 BLAKE2B 3044192853c0ed0653d20fea959d3b01321f559845c555289658f93b65e9148f8cd0f59619e8690887b2811d613e6cc2f67b67af7d84ade4b8fc18403367086c SHA512 a6d8c45218f5d494174587a5f8f1feec940ac8cc4cd7b707dac65b2378219ecf27967e70807e6cb7ae22a7d4aec7239af763f077ad7183c078b1991cac71bc3e

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@@ -1,88 +0,0 @@
# Copyright 1999-2019 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=5
PYTHON_COMPAT=( python2_7 )
PYTHON_REQ_USE="tk"
inherit eutils python-single-r1 versionator
MY_P="${PN}$(get_version_component_range 1-2 ${PV})"
DATE="08.26.2013"
DESCRIPTION="Automated NOE assignment and NMR structure calculation"
HOMEPAGE="http://aria.pasteur.fr/"
SRC_URI="http://aria.pasteur.fr/archives/${MY_P}.2_${DATE}.tar.gz"
SLOT="0"
LICENSE="cns"
KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
IUSE="examples"
REQUIRED_USE="${PYTHON_REQUIRED_USE}"
RDEPEND="
${PYTHON_DEPS}
dev-tcltk/tix
dev-lang/tk:0=
>=dev-python/numpy-1.1[${PYTHON_USEDEP}]
dev-python/matplotlib[${PYTHON_USEDEP},tk]
>=sci-chemistry/cns-1.2.1-r7[aria,openmp]
>=sci-chemistry/ccpn-2.2[${PYTHON_USEDEP}]
sci-chemistry/clashlist
sci-chemistry/procheck
sci-libs/clashscore-db"
DEPEND="${RDEPEND}"
RESTRICT="fetch"
S="${WORKDIR}/${MY_P}"
pkg_nofetch(){
einfo "Go to http://aria.pasteur.fr/archives/aria2.3.2.tar.gz/view, download ${A}"
einfo "and place it into your DISTDIR directory."
}
pkg_setup() {
python-single-r1_pkg_setup
}
src_test(){
export CCPNMR_TOP_DIR=$(python_get_sitedir)
export PYTHONPATH=.:${CCPNMR_TOP_DIR}/ccpn/python
${PYTHON} check.py || die
}
src_install(){
python_moduleinto ${PN}
python_domodule src aria2.py
python_moduleinto ${PN}/cns
python_domodule cns/{protocols,toppar,src/helplib}
if use examples; then
insinto /usr/share/${P}/
doins -r examples
fi
# ENV
cat >> "${T}"/20aria <<- EOF
ARIA2="$(python_get_sitedir)/${PN}"
EOF
doenvd "${T}"/20aria
# Launch Wrapper
cat >> "${T}"/aria <<- EOF
#!/bin/sh
export CCPNMR_TOP_DIR="$(python_get_sitedir)"
export PYTHONPATH="$(python_get_sitedir)/ccpn/python"
exec "${PYTHON}" -O "\${ARIA2}"/aria2.py \$@
EOF
dobin "${T}"/aria
dosym aria /usr/bin/aria2
dodoc README
python_optimize "${D}/$(python_get_sitedir)"
}

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@@ -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>

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@@ -1,6 +0,0 @@
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-2.4.1-150226.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

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@@ -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
}

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@@ -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
}

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@@ -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
}

View File

@@ -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
}

View File

@@ -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
}

View File

@@ -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

View File

@@ -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

View File

@@ -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

View File

@@ -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

View File

@@ -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 $@

View File

@@ -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 $*

View File

@@ -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 $@

View File

@@ -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

View File

@@ -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

View File

@@ -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

View File

@@ -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>

View File

@@ -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

View File

@@ -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
}

View File

@@ -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
}

View File

@@ -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!

View File

@@ -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)')

View File

@@ -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`

View File

@@ -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.')

View File

@@ -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):

View File

@@ -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) {

View File

@@ -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`

View File

@@ -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
#

View File

@@ -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
#

View File

@@ -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>

View File

@@ -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

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# 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
}

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# 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
}

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# 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
}

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@@ -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
}

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@@ -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-->

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@@ -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>