/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* 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
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+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
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- * scientific software is very special. Version control is crucial -
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+ * 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.
+ *
* 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.
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- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * 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_mtop_t *mtop,int nflexcon,
- rvec *x);
+gmx_shellfc_t init_shell_flexcon(FILE *fplog,
+ gmx_mtop_t *mtop, int nflexcon,
+ rvec *x);
/* Get the local shell with domain decomposition */
-void make_local_shells(t_commrec *cr,t_mdatoms *md,
- gmx_shellfc_t shfc);
+void make_local_shells(t_commrec *cr, t_mdatoms *md,
+ gmx_shellfc_t shfc);
/* Optimize shell positions */
-int relax_shell_flexcon(FILE *log,t_commrec *cr,gmx_bool bVerbose,
- gmx_large_int_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,
- 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_vsite_t *vsite,
- FILE *fp_field);
+int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
+ gmx_int64_t mdstep, t_inputrec *inputrec,
+ gmx_bool bDoNS, int force_flags,
+ gmx_localtop_t *top,
+ 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,
+ struct t_graph *graph,
+ gmx_groups_t *groups,
+ gmx_shellfc_t shfc,
+ t_forcerec *fr,
+ gmx_bool bBornRadii,
+ double t, rvec mu_tot,
+ gmx_bool *bConverged,
+ gmx_vsite_t *vsite,
+ FILE *fp_field);
#ifdef __cplusplus
}
#endif
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff