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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _mshift_h
  34 #define _mshift_h
  35
  36 static char *SRCID_mshift_h = "$Id$";
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #ifdef HAVE_IDENT
  42 #ident  "@(#) mshift.h 1.11 2/2/97"
  43 #endif /* HAVE_IDENT */
  44
  45 #include "typedefs.h"
  46
  47 extern t_graph *mk_graph(t_idef *idef,int natoms,bool bShakeOnly,bool bSettle);
  48 /* Build a graph from an idef description. The graph can be used
  49  * to generate mol-shift indices.
  50  * If bShakeOnly, only the connections in the shake list are used.
  51  * If bSettle && bShakeOnly the settles are used too.
  52  */
  53 extern void done_graph(t_graph *g);
  54 /* Free the memory in g */
  55
  56 extern void p_graph(FILE *log,char *title,t_graph *g);
  57 /* Print a graph to log */
  58
  59 extern void mk_mshift(FILE *log,t_graph *g,matrix box,rvec x[]);
  60 /* Calculate the mshift codes, based on the connection graph in g. */
  61
  62 extern void shift_atom(t_graph *g,matrix box,rvec x[],rvec x_s[],atom_id ai);
  63 /* Shift single atom ai */
  64
  65 extern void shift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  66 /* Add the shift vector to x, and store in x_s (may be same array as x) */
  67
  68 extern void shift_self(t_graph *g,matrix box,rvec x[]);
  69 /* Id. but in place */
  70
  71 extern void unshift_atom(t_graph *g,matrix box,rvec x[],rvec x_s[],atom_id ai);
  72 /* Unshift single atom ai */
  73
  74 extern void unshift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  75 /* Subtract the shift vector from x_s, and store in x (may be same array) */
  76
  77 extern void unshift_self(t_graph *g,matrix box,rvec x[]);
  78 /* Id, but in place */
  79
  80 #endif  /* _mshift_h */