Sort all includes in src/gromacs

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

diff --git a/src/gromacs/legacyheaders/md_support.h b/src/gromacs/legacyheaders/md_support.h
index 9c0daeac64aaa016e603e8726b82e1f94790f592..66f832310eb80c29329a7ff00d1ba0373dadb1eb 100644 (file)
--- a/src/gromacs/legacyheaders/md_support.h
+++ b/src/gromacs/legacyheaders/md_support.h
@@ -1,45 +1,48 @@
 /*
+ * 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:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
  */
 
 #ifndef _md_support_h
 #define _md_support_h
 
-#include "typedefs.h"
-#include "types/globsig.h"
-#include "sim_util.h"
-#include "vcm.h"
+#include "gromacs/legacyheaders/sim_util.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/vcm.h"
+#include "gromacs/legacyheaders/types/globsig.h"
+#include "gromacs/timing/wallcycle.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -87,8 +90,8 @@ void check_nst_param(FILE *fplog, t_commrec *cr,
 
 /* check which of the multisim simulations has the shortest number of
    steps and return that number of nsteps */
-gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
-                                    gmx_large_int_t  nsteps);
+gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
+                                gmx_int64_t      nsteps);
 
 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
                          gmx_bool *bNotLastFrame);
@@ -98,7 +101,7 @@ real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
                                       t_extmass *MassQ);
 
 /* set the lambda values at each step of mdrun when they change */
-void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
+void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
                          t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
 
 int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
@@ -123,7 +126,7 @@ void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inpu
                      gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
                      tensor pres, rvec mu_tot, gmx_constr_t constr,
                      globsig_t *gs, gmx_bool bInterSimGS,
-                     matrix box, gmx_mtop_t *top_global, real *pcurr, gmx_bool *bSumEkinhOld, int flags);
+                     matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags);
 /* Compute global variables during integration */
 
 #ifdef __cplusplus