[59792] trunk/dports/science/gromacs

[adfernandes at macports.org]

Revision: 59792
          http://trac.macports.org/changeset/59792
Author:   adfernandes at macports.org
Date:     2009-10-22 06:15:33 -0700 (Thu, 22 Oct 2009)
Log Message:
-----------
gromacs: add gcc44 variant and add patch two known forcefield bugs

Modified Paths:
--------------
    trunk/dports/science/gromacs/Portfile

Added Paths:
-----------
    trunk/dports/science/gromacs/files/
    trunk/dports/science/gromacs/files/ffG53aX_rtp.diff

Modified: trunk/dports/science/gromacs/Portfile
===================================================================
--- trunk/dports/science/gromacs/Portfile	2009-10-22 12:53:53 UTC (rev 59791)
+++ trunk/dports/science/gromacs/Portfile	2009-10-22 13:15:33 UTC (rev 59792)
@@ -3,6 +3,7 @@
 PortSystem 1.0
 name		gromacs
 version		4.0.5
+revision	1
 categories	science math
 maintainers	adfernandes openmaintainer
 description	The World's fastest Molecular Dynamics package
@@ -22,6 +23,10 @@
 
 checksums       sha1 9969aae6f77e2216add22a7b29805c4de8df649f
 
+patchfiles      ffG53aX_rtp.diff
+                # Fixes a typo in the .rtp file for ffG53a6 and ffG53a5 in Gromacs versions up to (and including) version 4.0.5.
+                # See http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/01_pdb2gmx.html
+
 depends_build			port:gcc42
 configure.compiler      macports-gcc-4.2
 
@@ -46,8 +51,14 @@
   configure.compiler       macports-gcc-4.2
 }
 
-variant gcc43 description {build with macports-gcc-4.3} {
+variant gcc43 conflicts gcc44 description {build with macports-gcc-4.3} {
   depends_build-delete         port:gcc42
   depends_build-append         port:gcc43
   configure.compiler       macports-gcc-4.3
 }
+
+variant gcc44 conflicts gcc43 description {build with macports-gcc-4.4} {
+  depends_build-delete         port:gcc42
+  depends_build-append         port:gcc44
+  configure.compiler       macports-gcc-4.4
+}

Added: trunk/dports/science/gromacs/files/ffG53aX_rtp.diff
===================================================================
--- trunk/dports/science/gromacs/files/ffG53aX_rtp.diff	                        (rev 0)
+++ trunk/dports/science/gromacs/files/ffG53aX_rtp.diff	2009-10-22 13:15:33 UTC (rev 59792)
@@ -0,0 +1,24 @@
+diff -uNr share/top/ffG53a5.rtp share/top/ffG53a5.rtp
+--- share/top/ffG53a5.rtp	2006-08-14 05:13:59.000000000 -0400
++++ share/top/ffG53a5.rtp	2009-10-21 17:35:34.000000000 -0400
+@@ -36,7 +36,7 @@
+     -CA -C N H1 gd_14
+  [ impropers ]
+     -C -O N -CA gi_1
+-     N  H H  -C gi_1
++     N H1 H2 -C gi_1
+ 
+ [ ALA ]
+  [ atoms ]
+diff -uNr share/top/ffG53a6.rtp share/top/ffG53a6.rtp
+--- share/top/ffG53a6.rtp	2006-08-14 05:13:59.000000000 -0400
++++ share/top/ffG53a6.rtp	2009-10-21 17:35:52.000000000 -0400
+@@ -36,7 +36,7 @@
+     -CA -C N H1 gd_14
+  [ impropers ]
+     -C -O N -CA gi_1
+-     N  H H  -C gi_1
++     N H1 H2 -C gi_1
+ 
+ [ ALA ]
+  [ atoms ]
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