Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / compute_io.c

diff --git a/src/gromacs/gmxpreprocess/compute_io.c b/src/gromacs/gmxpreprocess/compute_io.c
index 4aa450fe3465900778bf138573bd0a7eac33de26..51a73d1a845aa5666dc869041927c29256579b85 100644 (file)
--- a/src/gromacs/gmxpreprocess/compute_io.c
+++ b/src/gromacs/gmxpreprocess/compute_io.c
@@ -1,45 +1,45 @@
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
  *
- *
- *                This source code is part of
- *
- *                 G   R   O   M   A   C   S
- *
- *          GROningen MAchine for Chemical Simulations
- *
- *                        VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2014, 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
  * of the License, or (at your option) any later version.
  *
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
  *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  *
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
  *
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
 
 #include <signal.h>
 #include <stdlib.h>
-#include "typedefs.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
 
 static int div_nsteps(int nsteps, int nst)
 {
@@ -65,12 +65,12 @@ double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
     nstx   = div_nsteps(nsteps, ir->nstxout);
     nstv   = div_nsteps(nsteps, ir->nstvout);
     nstf   = div_nsteps(nsteps, ir->nstfout);
-    nstxtc = div_nsteps(nsteps, ir->nstxtcout);
-    if (ir->nstxtcout > 0)
+    nstxtc = div_nsteps(nsteps, ir->nstxout_compressed);
+    if (ir->nstxout_compressed > 0)
     {
         for (i = 0; i < natoms; i++)
         {
-            if (groups->grpnr[egcXTC] == NULL || groups->grpnr[egcXTC][i] == 0)
+            if (groups->grpnr[egcCompressedX] == NULL || groups->grpnr[egcCompressedX][i] == 0)
             {
                 nxtcatoms++;
             }
@@ -109,7 +109,7 @@ double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
                 nchars += 5;   /* alchemical state */
             }
 
-            if (ir->fepvals->bPrintEnergy)
+            if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
             {
                 nchars += 12; /* energy for dhdl */
             }
@@ -125,7 +125,7 @@ double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
                 {
                     ndh_tot += 1;
                 }
-                if (ir->fepvals->bPrintEnergy)
+                if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
                 {
                     ndh_tot += 1;
                 }