include/mshift.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _mshift_h
  31 #define _mshift_h
  32
  33 static char *SRCID_mshift_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) mshift.h 1.11 2/2/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40
  41 extern t_graph *mk_graph(t_idef *idef,int natoms,bool bShakeOnly);
  42 /* Build a graph from an idef description. The graph can be used
  43  * to generate mol-shift indices.
  44  * If bShakeOnly, only the connections in the shake list are used.
  45  */
  46 extern void done_graph(t_graph *g);
  47 /* Free the memory in g */
  48
  49 extern void p_graph(FILE *log,char *title,t_graph *g);
  50 /* Print a graph to log */
  51
  52 extern void mk_mshift(FILE *log,t_graph *g,matrix box,rvec x[]);
  53 /* Calculate the mshift codes, based on the connection graph in g. */
  54
  55 extern void shift_atom(t_graph *g,rvec sv[],rvec x[],rvec x_s[],atom_id ai);
  56 /* Shift single atom ai */
  57
  58 extern void shift_x(t_graph *g,rvec sv[],rvec x[],rvec x_s[]);
  59 /* Add the shift vector to x, and store in x_s (may be same array as x) */
  60
  61 extern void shift_self(t_graph *g,rvec sv[],rvec x[]);
  62 /* Id. but in place */
  63
  64 extern void unshift_atom(t_graph *g,rvec sv[],rvec x[],rvec x_s[],atom_id ai);
  65 /* Unshift single atom ai */
  66
  67 extern void unshift_x(t_graph *g,rvec sv[],rvec x[],rvec x_s[]);
  68 /* Subtract the shift vector from x_s, and store in x (may be same array) */
  69
  70 extern void unshift_self(t_graph *g,rvec sv[],rvec x[]);
  71 /* Id, but in place */
  72
  73 #endif  /* _mshift_h */