X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fmdlib%2Fqm_orca.cpp;fp=src%2Fgromacs%2Fmdlib%2Fqm_orca.c;h=2f121806fd3ef98fec128f7ad797d0208067ca73;hb=f7e76b5e296e23aa8de0103140811473b5515013;hp=11ddfd325b901c82b2b25aa211aa228f59c9546b;hpb=d56c6f64ef2ba1ec31ec495c5204adbad24ab9ee;p=alexxy%2Fgromacs.git

diff --git a/src/gromacs/mdlib/qm_orca.c b/src/gromacs/mdlib/qm_orca.cpp
similarity index 98%
rename from src/gromacs/mdlib/qm_orca.c
rename to src/gromacs/mdlib/qm_orca.cpp
index 11ddfd325b..2f121806fd 100644
--- a/src/gromacs/mdlib/qm_orca.c
+++ b/src/gromacs/mdlib/qm_orca.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -284,7 +284,7 @@ real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
     int
         i, j, atnum;
     char
-        buf[300], tmp[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
+        buf[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
     real
         QMener;
     FILE
@@ -320,8 +320,8 @@ real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
                 gmx_fatal(FARGS, "Unexpected end of ORCA output");
             }
 #ifdef GMX_DOUBLE
-            sscanf(buf, "%s%lf%lf%lf\n",
-                   tmp,
+            sscanf(buf, "%d%lf%lf%lf\n",
+                   &atnum,
                    &qm->xQM[i][XX],
                    &qm->xQM[i][YY],
                    &qm->xQM[i][ZZ]);