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 f98500e1759c92f8e9c5da7708ec9f8ef51817ab..51a73d1a845aa5666dc869041927c29256579b85 100644 (file)
--- a/src/gromacs/gmxpreprocess/compute_io.c
+++ b/src/gromacs/gmxpreprocess/compute_io.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2012, by the GROMACS development team, led by
+ * 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.
@@ -34,13 +34,12 @@
  * 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)
 {
@@ -66,12 +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++;
             }
@@ -110,7 +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 */
             }
@@ -126,7 +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;
                 }