Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / fileio / trxio.c

diff --git a/src/gromacs/fileio/trxio.c b/src/gromacs/fileio/trxio.c
index 8e70f73716fc8a234b7446db8e5b2a2b27d31de4..084b9325c39bca352f479da88a805a0752e0f8f6 100644 (file)
--- a/src/gromacs/fileio/trxio.c
+++ b/src/gromacs/fileio/trxio.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, 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.
@@ -78,7 +78,7 @@ struct t_trxstatus
     int                     nxframe;
     t_fileio               *fio;
     tng_trajectory_t        tng;
-    int                     NATOMS;
+    int                     natoms;
     double                  DT, BOX[3];
     gmx_bool                bReadBox;
     char                   *persistent_line; /* Persistent line for reading g96 trajectories */
@@ -238,7 +238,7 @@ float trx_get_time_of_final_frame(t_trxstatus *status)
         lasttime =
             xdr_xtc_get_last_frame_time(gmx_fio_getfp(stfio),
                                         gmx_fio_getxdr(stfio),
-                                        status->xframe->natoms, &bOK);
+                                        status->natoms, &bOK);
         if (!bOK)
         {
             gmx_fatal(FARGS, "Error reading last frame. Maybe seek not supported." );
@@ -1055,6 +1055,11 @@ int read_first_frame(const output_env_t oenv, t_trxstatus **status,
     }
     fr->t0 = fr->time;
 
+    /* We need the number of atoms for random-access XTC searching, even when
+     * we don't have access to the actual frame data.
+     */
+    (*status)->natoms = fr->natoms;
+
     return (fr->natoms > 0);
 }