include/disre.h

   1
   2 /*
   3  * This file is part of the GROMACS molecular simulation package.
   4  *
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   6  * Copyright (c) 2001-2004, The GROMACS development team,
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   9  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
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  11  * directory and at http://www.gromacs.org.
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  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);
  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  */
  59
  60 GMX_LIBGMX_EXPORT
  61 void calc_disres_R_6(const gmx_multisim_t *ms,
  62                             int nfa,const t_iatom *fa,const t_iparams ip[],
  63                             const rvec *x,const t_pbc *pbc,
  64                             t_fcdata *fcd,history_t *hist);
  65 /* Calculates r and r^-3 (inst. and time averaged) for all pairs
  66  * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
  67  */
  68
  69 t_ifunc ta_disres;
  70 /* Calculate the distance restraint forces, return the potential */
  71
  72 GMX_LIBGMX_EXPORT
  73 void update_disres_history(t_fcdata *fcd,history_t *hist);
  74 /* Copy the new time averages that have been calculated in calc_disres_R_6 */
  75
  76 #ifdef __cplusplus
  77 }
  78 #endif
  79
  80 #endif  /* _disre_h */