summaryrefslogtreecommitdiff
path: root/biology
diff options
context:
space:
mode:
authorasau <asau@pkgsrc.org>2012-01-14 00:38:18 +0000
committerasau <asau@pkgsrc.org>2012-01-14 00:38:18 +0000
commit7eece3338be4cebce73da6524ff697994298dc17 (patch)
tree57033ebb99138d161dcb4d8ee16ee7e452833fe6 /biology
parentb2c21751f89d646cabf73137a1c6bb44272c0025 (diff)
downloadpkgsrc-7eece3338be4cebce73da6524ff697994298dc17.tar.gz
Update to Gromacs 4.5.5
Notable changes in Gromacs 4.5.5: * Improved pdb2gmx -chainsep option and reintroduced the -merge option. * Fixed mdrun file appending truncating files to 0 bytes when continuation runs stopped before writing new output. * Fixed COM pulling with multiple constraints checking the convergence of one constraint instead of all. * Fixed some dihedrals in sugars in Gromos53a5/6 working on the wrong atoms. * AmberGS force field is now based on Amber94 instead of Amber96. * Moved hydrogens in Charmm27 protein termini to separate charge groups and added ACE and CT3 residue types. * Many small fixes which avoid termination with fatal errors or crashes in mdrun and tools. * Many small updates to the manual pages of programs.
Diffstat (limited to 'biology')
-rw-r--r--biology/gromacs/Makefile10
-rw-r--r--biology/gromacs/PLIST15
-rw-r--r--biology/gromacs/distinfo8
3 files changed, 25 insertions, 8 deletions
diff --git a/biology/gromacs/Makefile b/biology/gromacs/Makefile
index a2a8099a92a..210d6f1b23f 100644
--- a/biology/gromacs/Makefile
+++ b/biology/gromacs/Makefile
@@ -1,7 +1,7 @@
-# $NetBSD: Makefile,v 1.7 2011/03/23 05:36:29 asau Exp $
+# $NetBSD: Makefile,v 1.8 2012/01/14 00:38:18 asau Exp $
#
-DISTNAME= gromacs-4.5.4
+DISTNAME= gromacs-4.5.5
CATEGORIES= biology
MASTER_SITES= ftp://ftp.gromacs.org/pub/gromacs/
@@ -29,6 +29,12 @@ CONFIGURE_ARGS+= --disable-gcc41-check
USE_TOOLS+= perl:run
REPLACE_PERL= scripts/demux.pl scripts/xplor2gmx.pl
+.include "../../mk/bsd.prefs.mk"
+
+.if $(MACHINE_ARCH) == "i386"
+CFLAGS+= -msse -msse2
+.endif
+
.include "../../math/fftw/buildlink3.mk"
.include "../../math/gsl/buildlink3.mk" # optional
.include "../../textproc/libxml2/buildlink3.mk" # optional
diff --git a/biology/gromacs/PLIST b/biology/gromacs/PLIST
index 1351f4b4616..a52b6f695bf 100644
--- a/biology/gromacs/PLIST
+++ b/biology/gromacs/PLIST
@@ -1,4 +1,4 @@
-@comment $NetBSD: PLIST,v 1.6 2011/03/23 05:36:29 asau Exp $
+@comment $NetBSD: PLIST,v 1.7 2012/01/14 00:38:18 asau Exp $
bin/GMXRC
bin/GMXRC.bash
bin/GMXRC.csh
@@ -25,11 +25,13 @@ bin/g_covar
bin/g_current
bin/g_density
bin/g_densmap
+bin/g_densorder
bin/g_dielectric
bin/g_dih
bin/g_dipoles
bin/g_disre
bin/g_dist
+bin/g_dos
bin/g_dyndom
bin/g_enemat
bin/g_energy
@@ -39,6 +41,7 @@ bin/g_h2order
bin/g_hbond
bin/g_helix
bin/g_helixorient
+bin/g_hydorder
bin/g_kinetics
bin/g_lie
bin/g_luck
@@ -240,10 +243,10 @@ include/gromacs/thread_mpi/atomic/xlc_ppc.h
include/gromacs/thread_mpi/barrier.h
include/gromacs/thread_mpi/collective.h
include/gromacs/thread_mpi/event.h
-include/gromacs/thread_mpi/hwinfo.h
include/gromacs/thread_mpi/list.h
include/gromacs/thread_mpi/lock.h
include/gromacs/thread_mpi/mpi_bindings.h
+include/gromacs/thread_mpi/numa_malloc.h
include/gromacs/thread_mpi/threads.h
include/gromacs/thread_mpi/tmpi.h
include/gromacs/thread_mpi/wait.h
@@ -265,15 +268,18 @@ include/gromacs/types/fcdata.h
include/gromacs/types/filenm.h
include/gromacs/types/forcerec.h
include/gromacs/types/genborn.h
+include/gromacs/types/globsig.h
include/gromacs/types/graph.h
include/gromacs/types/group.h
include/gromacs/types/idef.h
include/gromacs/types/ifunc.h
include/gromacs/types/inputrec.h
include/gromacs/types/ishift.h
+include/gromacs/types/iteratedconstraints.h
include/gromacs/types/matrix.h
include/gromacs/types/mdatom.h
include/gromacs/types/nblist.h
+include/gromacs/types/nlistheuristics.h
include/gromacs/types/nrnb.h
include/gromacs/types/ns.h
include/gromacs/types/nsgrid.h
@@ -327,6 +333,7 @@ man/man1/g_covar.1
man/man1/g_current.1
man/man1/g_density.1
man/man1/g_densmap.1
+man/man1/g_densorder.1
man/man1/g_dielectric.1
man/man1/g_dih.1
man/man1/g_dipoles.1
@@ -341,6 +348,7 @@ man/man1/g_h2order.1
man/man1/g_hbond.1
man/man1/g_helix.1
man/man1/g_helixorient.1
+man/man1/g_hydorder.1
man/man1/g_lie.1
man/man1/g_mdmat.1
man/man1/g_membed.1
@@ -350,7 +358,9 @@ man/man1/g_msd.1
man/man1/g_nmeig.1
man/man1/g_nmens.1
man/man1/g_nmtraj.1
+man/man1/g_options.1
man/man1/g_order.1
+man/man1/g_pme_error.1
man/man1/g_polystat.1
man/man1/g_potential.1
man/man1/g_principal.1
@@ -461,6 +471,7 @@ share/gromacs/html/online/g_confrms.html
share/gromacs/html/online/g_covar.html
share/gromacs/html/online/g_density.html
share/gromacs/html/online/g_densmap.html
+share/gromacs/html/online/g_densorder.html
share/gromacs/html/online/g_dielectric.html
share/gromacs/html/online/g_dih.html
share/gromacs/html/online/g_dipoles.html
diff --git a/biology/gromacs/distinfo b/biology/gromacs/distinfo
index e19cc90a948..d7ebbece748 100644
--- a/biology/gromacs/distinfo
+++ b/biology/gromacs/distinfo
@@ -1,8 +1,8 @@
-$NetBSD: distinfo,v 1.8 2011/03/23 05:36:29 asau Exp $
+$NetBSD: distinfo,v 1.9 2012/01/14 00:38:18 asau Exp $
-SHA1 (gromacs-4.5.4.tar.gz) = c7b3fbd2f3ddf915bc082e7effe76a8276563726
-RMD160 (gromacs-4.5.4.tar.gz) = 96065d1a173231f75869764a08eb4feccc1ec597
-Size (gromacs-4.5.4.tar.gz) = 10353984 bytes
+SHA1 (gromacs-4.5.5.tar.gz) = ce4b4f9a0453dd2ffea72f28ea0bc7bb7a72f479
+RMD160 (gromacs-4.5.5.tar.gz) = a3d40c3ac6ec9ee3e4607bd35afca1dd4715154e
+Size (gromacs-4.5.5.tar.gz) = 10398178 bytes
SHA1 (patch-aa) = 29c6683c71989621f0f41682b1c225f524a2d84f
SHA1 (patch-ad) = 68b37154ba466e28cad0e539e25253c901421aaa
SHA1 (patch-ae) = 59a5e88abeee883483b557cab1681c9a9098870f