include/shellfc.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  10  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  11  * Copyright (c) 2001-2008, The GROMACS development team,
  12  * check out http://www.gromacs.org for more information.
  13
  14  * This program is free software; you can redistribute it and/or
  15  * modify it under the terms of the GNU General Public License
  16  * as published by the Free Software Foundation; either version 2
  17  * of the License, or (at your option) any later version.
  18  *
  19  * If you want to redistribute modifications, please consider that
  20  * scientific software is very special. Version control is crucial -
  21  * bugs must be traceable. We will be happy to consider code for
  22  * inclusion in the official distribution, but derived work must not
  23  * be called official GROMACS. Details are found in the README & COPYING
  24  * files - if they are missing, get the official version at www.gromacs.org.
  25  *
  26  * To help us fund GROMACS development, we humbly ask that you cite
  27  * the papers on the package - you can find them in the top README file.
  28  *
  29  * For more info, check our website at http://www.gromacs.org
  30  *
  31  * And Hey:
  32  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  33  */
  34
  35 #include "typedefs.h"
  36 #include "vsite.h"
  37
  38 #ifdef __cplusplus
  39 extern "C" {
  40 #endif
  41
  42 /* Initialization function, also predicts the initial shell postions.
  43  * If x!=NULL, the shells are predict for the global coordinates x.
  44  */
  45 gmx_shellfc_t init_shell_flexcon(FILE *log,
  46                                         gmx_mtop_t *mtop,int nflexcon,
  47                                         rvec *x);
  48
  49 /* Get the local shell with domain decomposition */
  50 void make_local_shells(t_commrec *cr,t_mdatoms *md,
  51                               gmx_shellfc_t shfc);
  52
  53 /* Optimize shell positions */
  54 int relax_shell_flexcon(FILE *log,t_commrec *cr,gmx_bool bVerbose,
  55                                gmx_large_int_t mdstep,t_inputrec *inputrec,
  56                                gmx_bool bDoNS,int force_flags,
  57                                gmx_bool bStopCM,
  58                                gmx_localtop_t *top,
  59                                gmx_mtop_t *mtop,
  60                                gmx_constr_t constr,
  61                                gmx_enerdata_t *enerd,t_fcdata *fcd,
  62                                t_state *state,rvec f[],
  63                                tensor force_vir,
  64                                t_mdatoms *md,
  65                                t_nrnb *nrnb,gmx_wallcycle_t wcycle,
  66                                t_graph *graph,
  67                                gmx_groups_t *groups,
  68                                gmx_shellfc_t shfc,
  69                                t_forcerec *fr,
  70                                gmx_bool bBornRadii,
  71                                double t,rvec mu_tot,
  72                                int natoms,gmx_bool *bConverged,
  73                                gmx_vsite_t *vsite,
  74                                FILE *fp_field);
  75
  76
  77 #ifdef __cplusplus
  78 }
  79 #endif
  80