Bug 732592

Summary:	sci-chemistry/gromacs: patch to fix gmx do_dssp with CHARMM FFs
Product:	Gentoo Linux	Reporter:	Pacho Ramos <pacho>
Component:	Current packages	Assignee:	Alexey Shvetsov <alexxy>
Status:	RESOLVED UPSTREAM
Severity:	normal	CC:	sci-chemistry
Priority:	Normal
Version:	unspecified
Hardware:	All
OS:	Linux
URL:	https://gitlab.com/gromacs/gromacs/-/issues/3568
Whiteboard:
Package list:		Runtime testing required:	---

Description Pacho Ramos gentoo-dev

2020-07-14 18:48:24 UTC

I reported it to upstream but it seems it doesn't get much attention
https://gitlab.com/gromacs/gromacs/-/issues/3568

The patch is not too complicated... maybe we could include it (I can co-maintain if you want to get it updated when needed :/)

--- src/gromacs/gmxana/gmx_do_dssp.cpp.old	2020-06-22 15:55:09.869741935 +0200
+++ src/gromacs/gmxana/gmx_do_dssp.cpp	2020-06-22 15:56:09.398482876 +0200
@@ -289,6 +289,10 @@
         {
             *atoms->atomname[i] = OOO;
         }
+        else if (std::strcmp(*(atoms->atomname[i]), "OT1") == 0)
+        {
+            *atoms->atomname[i] = OOO;
+        }
     }
 }
 

Thanks a lot