include/disre.h

   1
   2 /*
   3  * This file is part of the GROMACS molecular simulation package.
   4  *
   5  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   6  * Copyright (c) 2001-2004, The GROMACS development team,
   7  * check out http://www.gromacs.org for more information.
   8  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   9  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
  10  * others, as listed in the AUTHORS file in the top-level source
  11  * directory and at http://www.gromacs.org.
  12  *
  13  * GROMACS is free software; you can redistribute it and/or
  14  * modify it under the terms of the GNU Lesser General Public License
  15  * as published by the Free Software Foundation; either version 2.1
  16  * of the License, or (at your option) any later version.
  17  *
  18  * GROMACS is distributed in the hope that it will be useful,
  19  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  20  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  21  * Lesser General Public License for more details.
  22  *
  23  * You should have received a copy of the GNU Lesser General Public
  24  * License along with GROMACS; if not, see
  25  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  26  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  27  *
  28  * If you want to redistribute modifications to GROMACS, please
  29  * consider that scientific software is very special. Version
  30  * control is crucial - bugs must be traceable. We will be happy to
  31  * consider code for inclusion in the official distribution, but
  32  * derived work must not be called official GROMACS. Details are found
  33  * in the README & COPYING files - if they are missing, get the
  34  * official version at http://www.gromacs.org.
  35  *
  36  * To help us fund GROMACS development, we humbly ask that you cite
  37  * the research papers on the package. Check out http://www.gromacs.org.
  38  */
  39
  40 #ifndef _disre_h
  41 #define _disre_h
  42 #include "visibility.h"
  43 #include "sysstuff.h"
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 GMX_LIBGMX_EXPORT
  51 void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
  52                  t_inputrec *ir, const t_commrec *cr, gmx_bool bPartDecomp,
  53                  t_fcdata *fcd, t_state *state, gmx_bool bIsREMD);
  54 /* Initiate *fcd data, must be called once, nbonds is the number
  55  * of iatoms in the ilist of the idef struct.
  56  * When time averaging is used, the history is initialized in state,
  57  * unless it was read before from a checkpoint file.
  58  * The implementation of distance restraints with -multi
  59  * must differ according to whether REMD is active.
  60  */
  61
  62 GMX_LIBGMX_EXPORT
  63 void calc_disres_R_6(const gmx_multisim_t *ms,
  64                      int nfa, const t_iatom *fa, const t_iparams ip[],
  65                      const rvec *x, const t_pbc *pbc,
  66                      t_fcdata *fcd, history_t *hist);
  67 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  68  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  69  */
  70
  71 t_ifunc ta_disres;
  72 /* Calculate the distance restraint forces, return the potential */
  73
  74 GMX_LIBGMX_EXPORT
  75 void update_disres_history(t_fcdata *fcd, history_t *hist);
  76 /* Copy the new time averages that have been calculated in calc_disres_R_6 */
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif  /* _disre_h */