sci-chemistry/NMRdyn: New package, ebuild written by me

Package-Manager: portage-2.2.20.1
Signed-off-by: Justin Lecher <jlec@gentoo.org>

4 files changed, 107 insertions, 0 deletions

diff --git a/sci-chemistry/NMRdyn/Manifest b/sci-chemistry/NMRdyn/Manifest
new file mode 100644
index 000000000..0d31ebae0
--- /dev/null
+++ b/sci-chemistry/NMRdyn/Manifest
@@ -0,0 +1 @@
+DIST NMRdyn_3.2.5.tar.gz 474886 SHA256 2a724fcf55a8392f89e057db09ccee1a1f5c1159d5b37faf322c55b65e33c8c9 SHA512 2890bf14e139e4b2d8611cdb1d9bbc1d17b9915df153f74bb834443769dc4a33f9ab6afabadd2c6e52bba867a86874532fbfe84b421c5887abfa292413c3f2f8 WHIRLPOOL 15dc8f027beb93e462931e2e4914cae879fb66cbe87f2bdff721430fc82cd13538fe7147065edc79801bc02fa90f39b681b5264f99d543a9e7d43a6510ff6020
diff --git a/sci-chemistry/NMRdyn/NMRdyn-3.2.5.ebuild b/sci-chemistry/NMRdyn/NMRdyn-3.2.5.ebuild
new file mode 100644
index 000000000..8b6445f4d
--- /dev/null
+++ b/sci-chemistry/NMRdyn/NMRdyn-3.2.5.ebuild
@@ -0,0 +1,79 @@
+# Copyright 1999-2015 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Id$
+
+EAPI=5
+
+inherit eutils flag-o-matic qmake-utils toolchain-funcs
+
+MY_P="${PN}_${PV}"
+
+DESCRIPTION="NMR relaxation studies of protein association"
+HOMEPAGE="http://sourceforge.net/projects/nmrdyn/"
+SRC_URI="${MY_P}.tar.gz"
+
+SLOT="0"
+LICENSE="GPL-2"
+KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux"
+IUSE="+qt4"
+
+RDEPEND="
+	sci-libs/gsl
+	qt4? (
+		dev-qt/qtcore:4
+		dev-qt/qtgui:4
+	)
+"
+DEPEND="${RDEPEND}
+	virtual/pkgconfig
+"
+
+RESTRICT="mirror fetch"
+
+S="${WORKDIR}"/${MY_P}
+
+pkg_nofetch() {
+	elog "Please contact the authors and get ${A}"
+}
+
+src_prepare() {
+	epatch "${FILESDIR}"/${P}-redefinition.patch
+	append-cppflags "$($(tc-getPKG_CONFIG) --cflags gsl)"
+	if use qt4; then
+		cd src/NMRdynGUI || die
+		cat >> NMRdynGUI.pro <<- EOF
+		INCLUDEPATH += "${S}"/src/algorithm/src
+		LIBS += $($(tc-getPKG_CONFIG) --libs gsl)
+		MOC_DIR = moc/
+		OBJECTS += ../objects/*.o
+		EOF
+	fi
+}
+
+src_configure() {
+	if use qt4; then
+		cd src/NMRdynGUI || die
+		eqmake4 NMRdynGUI.pro
+	fi
+}
+
+src_compile() {
+	emake \
+		-C src/algorithm \
+		CXX="$(tc-getCXX)" \
+		CPPFLAGS="${CPPFLAGS}" \
+		CXXFLAGS="${CXXFLAGS}" \
+		LDFLAGS="${LDFLAGS}" \
+		LIBS="$($(tc-getPKG_CONFIG) --libs gsl)"
+
+	if use qt4; then
+		cd src/NMRdynGUI || die
+		emake
+	fi
+}
+
+src_install() {
+	dobin ${PN} r1r2
+	use qt4 && dobin src/NMRdynGUI/${PN}GUI
+	dodoc HISTORY README_LINUX.txt NMRdynManual.doc README_gridsearch.txt
+}
diff --git a/sci-chemistry/NMRdyn/files/NMRdyn-3.2.5-redefinition.patch b/sci-chemistry/NMRdyn/files/NMRdyn-3.2.5-redefinition.patch
new file mode 100644
index 000000000..f943dd836
--- /dev/null
+++ b/sci-chemistry/NMRdyn/files/NMRdyn-3.2.5-redefinition.patch
@@ -0,0 +1,19 @@
+ src/NMRdynGUI/src/BatchWizard.cpp | 4 ++--
+ 1 file changed, 2 insertions(+), 2 deletions(-)
+
+diff --git a/src/NMRdynGUI/src/BatchWizard.cpp b/src/NMRdynGUI/src/BatchWizard.cpp
+index 653d8e6..e4a8c73 100755
+--- a/src/NMRdynGUI/src/BatchWizard.cpp
++++ b/src/NMRdynGUI/src/BatchWizard.cpp
+@@ -159,9 +159,9 @@ bool
+ BatchInputPage::isComplete ()
+ {
+    int n = workBook->count ();
+-   for (int i = 0; i < n; i++)
++   for (int k = 0; k < n; k++)
+    {
+-     WorkSheet *worksheet = workBook->getWorkSheet (i);
++     WorkSheet *worksheet = workBook->getWorkSheet (k);
+      int nRows = worksheet->rowCount();
+      int nCols = worksheet->columnCount();
+      int i, j;
diff --git a/sci-chemistry/NMRdyn/metadata.xml b/sci-chemistry/NMRdyn/metadata.xml
new file mode 100644
index 000000000..c16616633
--- /dev/null
+++ b/sci-chemistry/NMRdyn/metadata.xml
@@ -0,0 +1,8 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
+<pkgmetadata>
+	<maintainer>
+		<email>jlec@gentoo.org</email>
+		<name>Justin Lecher</name>
+	</maintainer>
+</pkgmetadata>