include/disre.h

   1
   2 /*
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
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  16  * This program is free software; you can redistribute it and/or
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  36
  37 #ifndef _disre_h
  38 #define _disre_h
  39
  40 #include "sysstuff.h"
  41 #include "typedefs.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 void init_disres(FILE *fplog,const gmx_mtop_t *mtop,
  48                         t_inputrec *ir,const t_commrec *cr,gmx_bool bPartDecomp,
  49                         t_fcdata *fcd,t_state *state);
  50 /* Initiate *fcd data, must be called once, nbonds is the number
  51  * of iatoms in the ilist of the idef struct.
  52  * When time averaging is used, the history is initialized in state,
  53  * unless it was read before from a checkpoint file.
  54  */
  55
  56 void calc_disres_R_6(const gmx_multisim_t *ms,
  57                             int nfa,const t_iatom *fa,const t_iparams ip[],
  58                             const rvec *x,const t_pbc *pbc,
  59                             t_fcdata *fcd,history_t *hist);
  60 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  61  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  62  */
  63
  64 t_ifunc ta_disres;
  65 /* Calculate the distance restraint forces, return the potential */
  66
  67 void update_disres_history(t_fcdata *fcd,history_t *hist);
  68 /* Copy the new time averages that have been calculated in calc_disres_R_6 */
  69
  70 #ifdef __cplusplus
  71 }
  72 #endif
  73
  74 #endif  /* _disre_h */