# ChangeLog for sci-chemistry/molden
# Copyright 1999-2010 Gentoo Foundation; Distributed under the GPL v2
-# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/molden/ChangeLog,v 1.32 2010/02/26 05:33:34 markusle Exp $
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/molden/ChangeLog,v 1.33 2010/06/24 16:03:06 jlec Exp $
+
+*molden-4.8-r1 (24 Jun 2010)
+*molden-4.7-r1 (24 Jun 2010)
+
+ 24 Jun 2010; Justin Lecher <jlec@gentoo.org> +molden-4.7-r1.ebuild,
+ +files/molden-4.7-glibc-2.11.patch, +files/molden-4.7-implicit-dec.patch,
+ +files/molden-4.7-ldflags.patch, +molden-4.8-r1.ebuild,
+ files/molden-4.8-ldflags.patch:
+ Fix for glibc-2.11, fix for bug #315595
*molden-4.8 (26 Feb 2010)
+-----BEGIN PGP SIGNED MESSAGE-----
+Hash: SHA1
+
+AUX molden-4.7-glibc-2.11.patch 3292 RMD160 ef810cd22e390e695ade68f245a92d4c8872b64e SHA1 0a69273d54a3b36278f5b85aa340b0ff5ad8d0a0 SHA256 26fec65a1fa92a84ef73a0c7e1ff26e99aab0727c0fd176b4b4131340c82d7a1
+AUX molden-4.7-implicit-dec.patch 225 RMD160 43c43699eb91a5904145576e14ceee9e8fab26b4 SHA1 ecf75134f57919dd81852a9e525560cc87756655 SHA256 368b5a83f8fae257a48c43f5d3cb10f5d8aedd345d5fdd7dbf73c99295bebeab
+AUX molden-4.7-ldflags.patch 361 RMD160 fa78eeaecdf012d4b2bf2a31f99cc0cd8fb26285 SHA1 9fccaead5c0a6d459af1d708e39ec1c8102c8a95 SHA256 0c9496c3e1b606db287a6af186b1552e0849d124ab26b93c48363c62af3c781a
AUX molden-4.8-ambfor.patch 480 RMD160 ac9108f3963d1381250605b934c36e18783f4c3f SHA1 cbd312b49510c6f6c43f2cacaf962ba7dec15963 SHA256 d3b0f3a1ec8fe2b31dc94e1138b4eafd6b5f105ca637ec773a6d37b2c12872b1
-AUX molden-4.8-ldflags.patch 680 RMD160 dbbe3b87d3adc43222c457c1b3e82e5b585de51e SHA1 8e6ac9de8b57077346999308ad490276c9a67b10 SHA256 681357fb8537657003cfacbb65a2c6037ed83cad7d82875a9a8e8e71ea93f206
+AUX molden-4.8-ldflags.patch 866 RMD160 226851a1dd0a47c2c882c89283f3e46c9e0da132 SHA1 a35609b1b195c466e9516658d1b851823d09c502 SHA256 14346b0f255ac2e7c85321a13112af857c4f55dd5574f007a3a32e61006c947b
AUX molden-4.8-overflow.patch 334 RMD160 261b98ea733a1f4751781ec473dd9289a9a3369a SHA1 5992cdbe259dc6c867d4d2ebe546d28519344f84 SHA256 b84b5130a7a9f3bf95ec3b5725969c4773e7c0ad35866c2e222d0baaba6e649e
DIST molden4.7.tar.gz 2821826 RMD160 29a05f7637656ea2641fa81efa9068f9815e84ca SHA1 2cc1d5d2be947da6da89b53b4522342615601b8d SHA256 f4dc82ebaf597cee937f5714124cb905474c33e365508961598bf7625643d761
DIST molden4.8.tar.gz 2969701 RMD160 6b3203c5e72680b6c23611f7cc97c3275fddca15 SHA1 67c1ae7b3b053352540fcc084d2819a15a8e82fa SHA256 314d9b9bdede2fd63d1e2f26e0212711576952244634fc28ea6c97ce2f7029b1
+EBUILD molden-4.7-r1.ebuild 1923 RMD160 2ec9030d18c5f542e0839afeae3431f6239c3adf SHA1 f867b1c370a2dd12386ebcb38ba8851f06b63baf SHA256 4e91498d1e81bc3606879e627f20cece14aac1fe5f50a3eb5aaf49713c1def72
EBUILD molden-4.7.ebuild 1688 RMD160 58d6625862b1857d17b7ec3bca23c91fa0b880f9 SHA1 a7bf0a4df0124a81e939a5ebf795b6d1bb044110 SHA256 9397669b3e7b2cd84f3934aed51e8b0a2dcd57867704613caa6ca30786fe8a0c
+EBUILD molden-4.8-r1.ebuild 1955 RMD160 7a39b9a3dbb0d16b6320f88377dd20b713a85852 SHA1 4bee7f25f851f689d336b9b596d21a32f6dbcc7b SHA256 6f4c58bdb0fa762792ffbe32c01fc843d102ebb44e6636e203361cd41b873bf9
EBUILD molden-4.8.ebuild 1845 RMD160 158e4b22a3fc402ff9d3da04ea3e29a08bc7fb88 SHA1 b9ff77332d4ff4d4b9d50b2e0da2d361fb2e5e7f SHA256 b8e2899b4b780e1eb0654d12dd3ca238f6f848068aa487cf4feca68f017305e8
-MISC ChangeLog 6422 RMD160 c2ad394849a34bbfc7023b220e39e7dc93c2a127 SHA1 d357c6eeb35933ebe9a84cf49709f9e472ccd65d SHA256 d9fa9b3e46b6dd8999eaa28a900cd02dd6a77e2e25551f06ea4cf9a271022cda
+MISC ChangeLog 6758 RMD160 e99a8ec84088ae0e3c66b6671cc4d66e5d3f5c59 SHA1 185cba4c94d5d7f9e0fe00b02c03056668a5c060 SHA256 314df6e56e526841439843fa82aeccf7a4b9db35cc7fc9f50866d8115e8a587a
MISC metadata.xml 166 RMD160 4452298fd03e7c9395d1182bfe69d60a14144af6 SHA1 cb0b513473c0348f4f6f6cd9a132e4884155fddb SHA256 84c92b49702daf95eace8d2765215cbd8650da4ef776f9f700b5ce3785dec852
+-----BEGIN PGP SIGNATURE-----
+Version: GnuPG v2.0.15 (GNU/Linux)
+
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+=ivPl
+-----END PGP SIGNATURE-----
--- /dev/null
+diff --git a/xwin.c b/xwin.c
+index d38f87c..d328ee6 100644
+--- a/xwin.c
++++ b/xwin.c
+@@ -3776,7 +3776,7 @@ static int imoptm = 0;
+ static int ibopth = 0;
+ static int iboptl = 0;
+ static int iboptm = 0;
+-static int linkat = 0;
++static int lnkat = 0;
+
+ static QBOXSTRU IANZboxes[MAXAT];
+ static QBOXSTRU IZboxes[MAXAT][4];
+@@ -19234,7 +19234,7 @@ int i;
+ if (ioniom == 1) {
+ int ism, isl;
+
+- linkat = 0;
++ lnkat = 0;
+
+ /* Counting the number of Link atoms between H and lower
+ levels*/
+@@ -19247,10 +19247,10 @@ int i;
+ if (ionij != 0) continue;
+ nconn = xyzp->iconn[j*(MXCON+1)];
+ for (k=1;k<=nconn;k++) {
+- if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 > 0) linkat++;
++ if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 > 0) lnkat++;
+ }
+ }
+- linkat += 20000;
++ lnkat += 20000;
+ jobcom->itotc = jobcom->icopth;
+ jobcom->imult = jobcom->ispopth;
+ if (CheckChargeMult()) {
+@@ -19271,7 +19271,7 @@ int i;
+
+ } else if (ioniom == 2) {
+
+- linkat = 0;
++ lnkat = 0;
+
+ /* Counting the number of Link atoms between H and
+ lower levels*/
+@@ -19281,10 +19281,10 @@ int i;
+ if(ionij != 0) continue;
+ nconn = xyzp->iconn[j*(MXCON+1)];
+ for (k=1;k<=nconn;k++) {
+- if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 > 0) linkat++;
++ if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 > 0) lnkat++;
+ }
+ }
+- linkat += 20000;
++ lnkat += 20000;
+ jobcom->itotc = jobcom->icopth;
+ jobcom->imult = jobcom->ispopth;
+ if (CheckChargeMult()) {
+@@ -19296,7 +19296,7 @@ int i;
+ break;
+ */
+ }
+- linkat = 0;
++ lnkat = 0;
+
+ /* Counting the number of Link atoms between H+M and
+ lower levels*/
+@@ -19306,10 +19306,10 @@ int i;
+ if (ionij == 2) continue;
+ nconn = xyzp->iconn[j*(MXCON+1)];
+ for (k=1;k<=nconn;k++) {
+- if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 == 2) linkat++;
++ if (xyzp->ityp[xyzp->iconn[j*(MXCON+1)+k]-1]/10000 == 2) lnkat++;
+ }
+ }
+- linkat += 20000;
++ lnkat += 20000;
+ jobcom->itotc = jobcom->icoptm;
+ jobcom->imult = jobcom->ispoptm;
+ if (CheckChargeMult()) {
+@@ -19324,7 +19324,7 @@ int i;
+ icopt = jobcom->icoptl+3;
+ ispopt = jobcom->ispoptl-1;
+ }
+- linkat = 0;
++ lnkat = 0;
+ jobcom->itotc = icopt - 3;
+ jobcom->imult = ispopt + 1;
+ jobcom->ito = itopt[jmode] + 1;
+@@ -19576,10 +19576,10 @@ int CheckChargeMult()
+ ionil = 0;
+
+ if (ioniom) {
+- ionil = 3 - (linkat / 10000);
+- linkat -= (linkat / 10000) * 10000;
++ ionil = 3 - (lnkat / 10000);
++ lnkat -= (lnkat / 10000) * 10000;
+ } else {
+- linkat = 0;
++ lnkat = 0;
+ }
+
+ if (*zmptrp->ihaszm) {
+@@ -19602,10 +19602,10 @@ int CheckChargeMult()
+ }
+ }
+ /*
+- fprintf(stderr,"ionil %d ne %d itotc %d linkat %d mult %d\n",
+- ionil,ne,jobcom->itotc,linkat,jobcom->imult);
++ fprintf(stderr,"ionil %d ne %d itotc %d lnkat %d mult %d\n",
++ ionil,ne,jobcom->itotc,lnkat,jobcom->imult);
+ */
+- ne = ne - jobcom->itotc + linkat;
++ ne = ne - jobcom->itotc + lnkat;
+ if (ne % 2 == jobcom->imult % 2) return(1);
+ return(0);
+ }
--- /dev/null
+diff --git a/silly.c b/silly.c
+index 57d07e8..102156a 100644
+--- a/silly.c
++++ b/silly.c
+@@ -13,6 +13,7 @@
+ #include <stdio.h>
+ #include <stdlib.h>
+ #include <math.h>
++#include <string.h>
+
+ #ifndef WIN32
+ #include <GL/gl.h>
--- /dev/null
+diff --git a/makefile b/makefile
+index 410ca25..30dd5e1 100644
+--- a/makefile
++++ b/makefile
+@@ -265,7 +265,7 @@ short_wrl: short_wrl.o
+ # Moldens OpenGL helper program
+
+ moldenogl: oglmol.o silly.o
+- $(CC) -o moldenogl oglmol.o silly.o $(LIBSOGL)
++ $(CC) $(LDFLAGS) -o moldenogl oglmol.o silly.o $(LIBSOGL)
+
+ # conversion of CADPAC output to molden format
+
-diff -Naur molden4.8.old/makefile molden4.8/makefile
---- molden4.8.old/makefile 2009-09-21 12:01:33.000000000 -0400
-+++ molden4.8/makefile 2010-02-26 00:11:28.000000000 -0500
-@@ -224,7 +224,7 @@
+diff --git a/makefile b/makefile
+index 81147a3..9e2353e 100644
+--- a/makefile
++++ b/makefile
+@@ -224,10 +224,10 @@ all: molden gmolden ambfor/ambfor ambfor/ambmd surf/surf
molden: $(OBJS) mpdum.o xwin.o
+ $(LDR) $(LDFLAGS) -o molden $(OBJS) mpdum.o xwin.o $(LIBS)
gmolden: $(OBJS) mpdum.o xwingl.o
- $(LDR) -o gmolden $(OBJS) mpdum.o xwingl.o $(LIBSG)
-@@ -269,7 +269,7 @@
+- $(LDR) -o gmolden $(OBJS) mpdum.o xwingl.o $(LIBSG)
++ $(LDR) $(LDFLAGS) -o gmolden $(OBJS) mpdum.o xwingl.o $(LIBSG)
+
+ ambfor/ambfor: ambfor/*.f ambfor/*.c
+ $(MAKE) -C ambfor FC=${FC} FFLAGS="${FFLAGS}" LDR="${LDR}" CFLAGS="${CFLAGS}"
+@@ -269,7 +269,7 @@ short_wrl: short_wrl.o
# Moldens OpenGL helper program
moldenogl: oglmol.o silly.o
--- /dev/null
+# Copyright 1999-2010 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/molden/molden-4.7-r1.ebuild,v 1.1 2010/06/24 16:03:06 jlec Exp $
+
+EAPI="3"
+
+inherit eutils flag-o-matic fortran toolchain-funcs
+
+FORTRAN="g77 gfortran"
+MY_P="${PN}${PV}"
+
+DESCRIPTION="Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac."
+HOMEPAGE="http://www.cmbi.kun.nl/~schaft/molden/molden.html"
+SRC_URI="ftp://ftp.cmbi.kun.nl/pub/molgraph/${PN}/${MY_P}.tar.gz"
+
+LICENSE="as-is"
+SLOT="0"
+KEYWORDS="~alpha ~amd64 ~ia64 ~x86"
+IUSE="opengl"
+
+RDEPEND="
+ x11-libs/libXmu
+ opengl? (
+ virtual/glut
+ virtual/opengl )"
+DEPEND="${RDEPEND}
+ app-editors/vim"
+ # vim provides ex, which the build system uses (surf/Makefile, at least)
+
+S="${WORKDIR}/${MY_P}"
+
+src_prepare() {
+ epatch "${FILESDIR}"/${P}-glibc-2.11.patch
+ epatch "${FILESDIR}"/${P}-ldflags.patch
+ epatch "${FILESDIR}"/${P}-implicit-dec.patch
+ sed 's:makedepend:gccmakedep:g' -i surf/Makefile
+}
+
+src_compile() {
+ # Use -mieee on alpha, according to the Makefile
+ use alpha && append-flags -mieee
+
+ # Honor CC, CFLAGS, FC, and FFLAGS from environment;
+ # unfortunately a bash bug prevents us from doing typeset and
+ # assignment on the same line.
+ typeset -a args
+ args=( CC="$(tc-getCC) ${CFLAGS}" \
+ FC="${FORTRANC}" LDR="${FORTRANC} ${LDFLAGS}" FFLAGS="${FFLAGS}" )
+
+ einfo "Building Molden..."
+ emake -j1 "${args[@]}" || die "molden emake failed"
+ if use opengl ; then
+ einfo "Building Molden OpenGL helper..."
+ emake -j1 "${args[@]}" moldenogl || die "moldenogl emake failed"
+ fi
+}
+
+src_install() {
+ dobin ${PN} g${PN} || die "failed to install molden executable."
+ if use opengl ; then
+ dobin ${PN}ogl || die "failed to install moldenogl."
+ fi
+
+ dodoc HISTORY README REGISTER || die "failed to install docs."
+ cd doc
+ uncompress * && dodoc * || die "failed to install docs."
+}
--- /dev/null
+# Copyright 1999-2010 Gentoo Foundation
+# Distributed under the terms of the GNU General Public License v2
+# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/molden/molden-4.8-r1.ebuild,v 1.1 2010/06/24 16:03:06 jlec Exp $
+
+EAPI="3"
+
+inherit eutils flag-o-matic fortran toolchain-funcs
+
+FORTRAN="g77 gfortran"
+MY_P="${PN}${PV}"
+
+DESCRIPTION="Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac."
+HOMEPAGE="http://www.cmbi.kun.nl/~schaft/molden/molden.html"
+SRC_URI="ftp://ftp.cmbi.kun.nl/pub/molgraph/${PN}/${MY_P}.tar.gz"
+
+LICENSE="as-is"
+SLOT="0"
+KEYWORDS="~alpha ~amd64 ~ia64 ~x86"
+IUSE="opengl"
+
+RDEPEND="
+ x11-libs/libXmu
+ opengl? (
+ virtual/glut
+ virtual/opengl )"
+DEPEND="${RDEPEND}
+ app-editors/vim"
+ # vim provides ex, which the build system uses (surf/Makefile, at least)
+
+S="${WORKDIR}/${MY_P}"
+
+src_prepare() {
+ epatch "${FILESDIR}"/${P}-ambfor.patch
+ epatch "${FILESDIR}"/${P}-overflow.patch
+ epatch "${FILESDIR}"/${P}-ldflags.patch
+ epatch "${FILESDIR}"/${PN}-4.7-implicit-dec.patch
+ sed 's:makedepend:gccmakedep:g' -i surf/Makefile
+}
+
+src_compile() {
+ # Use -mieee on alpha, according to the Makefile
+ use alpha && append-flags -mieee
+
+ # Honor CC, CFLAGS, FC, and FFLAGS from environment;
+ # unfortunately a bash bug prevents us from doing typeset and
+ # assignment on the same line.
+ typeset -a args
+ args=( CC="$(tc-getCC) ${CFLAGS}" \
+ FC="${FORTRANC}" LDR="${FORTRANC}" FFLAGS="${FFLAGS}" )
+
+ einfo "Building Molden..."
+ emake -j1 "${args[@]}" || die "molden emake failed"
+ if use opengl ; then
+ einfo "Building Molden OpenGL helper..."
+ emake -j1 "${args[@]}" moldenogl || die "moldenogl emake failed"
+ fi
+}
+
+src_install() {
+ dobin ${PN} g${PN} || die "failed to install molden executable."
+ if use opengl ; then
+ dobin ${PN}ogl || die "failed to install moldenogl."
+ fi
+
+ dodoc HISTORY README REGISTER || die "failed to install docs."
+ cd doc
+ uncompress * && dodoc * || die "failed to install docs."
+}
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