include/membed.h

   1 /*
   2  *
   3  *                This source code is part of
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   6  *
   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _gmx_membed_h
  37 #define _gmx_membed_h
  38
  39 #include "typedefs.h"
  40
  41 /* information about scaling center */
  42 typedef struct {
  43         rvec    xmin;
  44         rvec    xmax;
  45         rvec    *geom_cent;
  46         int    pieces;
  47         int    *nidx;
  48         atom_id **subindex;
  49 } pos_ins_t;
  50
  51 /* variables needed in do_md */
  52 typedef struct {
  53   int   it_xy;
  54   int   it_z;
  55   real  xy_step;
  56   real  z_step;
  57   rvec  fac;            /* scaling factor */
  58   rvec  *r_ins;         /* target coordinates */
  59   pos_ins_t *pos_ins;
  60 } gmx_membed_t;
  61
  62 /* initialisation of membed code */
  63 extern void init_membed(FILE *fplog, gmx_membed_t *membed, int nfile, const t_filenm fnm[],
  64                         gmx_mtop_t *mtop, t_inputrec *inputrec, t_state *state, t_commrec *cr,
  65                         real *cpt);
  66
  67 /* rescaling the coordinates voor de membed code */
  68 extern void rescale_membed(int step_rel, gmx_membed_t *membed, rvec *x);
  69 #endif