src/tools/addconf.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  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_addconf_h = "$Id$";
  30
  31 #include "typedefs.h"
  32
  33 extern void add_conf(t_atoms *atoms, rvec **x, real **r, bool bSrenew,
  34                      int NTB,matrix box,
  35                      t_atoms *atoms_solvt, rvec *x_solvt, real *r_solvt,
  36                      bool bVerbose);
  37 /* Add two conformations together, without generating overlap */
  38
  39 extern void orient_mol(t_atoms *atoms,char *indexnm,rvec x[],rvec *v);
  40 /* Orient a molecule along its principal component axes.
  41  * indexnm may be the name of an index file or null.
  42  */