Remove unnecessary config.h includes

[alexxy/gromacs.git] / src / gromacs / mdlib / tgroup.c

diff --git a/src/gromacs/mdlib/tgroup.c b/src/gromacs/mdlib/tgroup.c
index deffc3b437f1515608719f8a3736a34a27e5e4dc..db9a9bb988f3efd6435ef1fb279d5a0b7b227619 100644 (file)
--- a/src/gromacs/mdlib/tgroup.c
+++ b/src/gromacs/mdlib/tgroup.c
@@ -1,56 +1,53 @@
-/* -*- 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) 2013,2014, 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
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * 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:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
  */
 /* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
+#include "gmxpre.h"
 
 #include <math.h>
-#include "macros.h"
-#include "main.h"
-#include "smalloc.h"
-#include "futil.h"
-#include "tgroup.h"
-#include "vec.h"
-#include "network.h"
-#include "smalloc.h"
-#include "update.h"
-#include "rbin.h"
-#include "mtop_util.h"
-#include "gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/legacyheaders/rbin.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
 
 static void init_grptcstat(int ngtc, t_grp_tcstat tcstat[])
 {
@@ -65,8 +62,7 @@ static void init_grptcstat(int ngtc, t_grp_tcstat tcstat[])
     }
 }
 
-static void init_grpstat(FILE *log,
-                         gmx_mtop_t *mtop, int ngacc, t_grp_acc gstat[])
+static void init_grpstat(gmx_mtop_t *mtop, int ngacc, t_grp_acc gstat[])
 {
     gmx_groups_t           *groups;
     gmx_mtop_atomloop_all_t aloop;
@@ -92,7 +88,7 @@ static void init_grpstat(FILE *log,
     }
 }
 
-void init_ekindata(FILE *log, gmx_mtop_t *mtop, t_grpopts *opts,
+void init_ekindata(FILE gmx_unused *log, gmx_mtop_t *mtop, t_grpopts *opts,
                    gmx_ekindata_t *ekind)
 {
     int i;
@@ -149,7 +145,7 @@ void init_ekindata(FILE *log, gmx_mtop_t *mtop, t_grpopts *opts,
 
     ekind->ngacc = opts->ngacc;
     snew(ekind->grpstat, opts->ngacc);
-    init_grpstat(log, mtop, opts->ngacc, ekind->grpstat);
+    init_grpstat(mtop, opts->ngacc, ekind->grpstat);
 }
 
 void accumulate_u(t_commrec *cr, t_grpopts *opts, gmx_ekindata_t *ekind)
@@ -236,7 +232,7 @@ void update_ekindata(int start, int homenr, gmx_ekindata_t *ekind,
 }
 
 real sum_ekin(t_grpopts *opts, gmx_ekindata_t *ekind, real *dekindlambda,
-              gmx_bool bEkinAveVel, gmx_bool bSaveEkinOld, gmx_bool bScaleEkin)
+              gmx_bool bEkinAveVel, gmx_bool bScaleEkin)
 {
     int           i, j, m, ngtc;
     real          T, ek;