Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / legacyheaders / shellfc.h

diff --git a/src/gromacs/legacyheaders/shellfc.h b/src/gromacs/legacyheaders/shellfc.h
index f63f1b30935d61a760dc2f91642bceb405f932b5..47f0d994c9ac0bcc0268340c141f25d3e717cae6 100644 (file)
--- a/src/gromacs/legacyheaders/shellfc.h
+++ b/src/gromacs/legacyheaders/shellfc.h
@@ -1,48 +1,54 @@
 /*
+ * 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
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, 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) 2001-2008, 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:
- * 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.
  */
 
-#include "typedefs.h"
-#include "vsite.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/timing/wallcycle.h"
 
 #ifdef __cplusplus
 extern "C" {
 #endif
 
+struct t_graph;
+
 /* Initialization function, also predicts the initial shell postions.
  * If x!=NULL, the shells are predict for the global coordinates x.
  */
-gmx_shellfc_t init_shell_flexcon(FILE *log,
+gmx_shellfc_t init_shell_flexcon(FILE *fplog,
                                  gmx_mtop_t *mtop, int nflexcon,
                                  rvec *x);
 
@@ -52,24 +58,22 @@ void make_local_shells(t_commrec *cr, t_mdatoms *md,
 
 /* Optimize shell positions */
 int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
-                        gmx_large_int_t mdstep, t_inputrec *inputrec,
+                        gmx_int64_t mdstep, t_inputrec *inputrec,
                         gmx_bool bDoNS, int force_flags,
-                        gmx_bool bStopCM,
                         gmx_localtop_t *top,
-                        gmx_mtop_t *mtop,
                         gmx_constr_t constr,
                         gmx_enerdata_t *enerd, t_fcdata *fcd,
                         t_state *state, rvec f[],
                         tensor force_vir,
                         t_mdatoms *md,
                         t_nrnb *nrnb, gmx_wallcycle_t wcycle,
-                        t_graph *graph,
+                        struct t_graph *graph,
                         gmx_groups_t *groups,
                         gmx_shellfc_t shfc,
                         t_forcerec *fr,
                         gmx_bool bBornRadii,
                         double t, rvec mu_tot,
-                        int natoms, gmx_bool *bConverged,
+                        gmx_bool *bConverged,
                         gmx_vsite_t *vsite,
                         FILE *fp_field);