src/kernel/pgutil.c

   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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29 static char *SRCID_pgutil_c = "$Id$";
  30
  31 #include "pgutil.h"
  32 #include "string.h"
  33
  34 atom_id search_atom(char *type,int start,int natoms,t_atom at[],char **anm[])
  35 {
  36   int     i,resnr=-1;
  37   bool    bPrevious;
  38
  39   bPrevious = (strchr(type,'-') != NULL);
  40
  41   if (!bPrevious) {
  42     resnr = at[start].resnr;
  43     if (strchr(type,'+') != NULL) {
  44       /* The next residue */
  45       type++;
  46       while ((start<natoms) && (at[start].resnr == resnr))
  47         start++;
  48       if (start < natoms)
  49         resnr = at[start].resnr;
  50     }
  51     for(i=start; (i<natoms) && (at[i].resnr == resnr); i++)
  52       if (strcasecmp(type,*(anm[i]))==0)
  53         return (atom_id) i;
  54   }
  55   else {
  56     /* The previous residue */
  57     type++;
  58     if (start > 0)
  59       resnr = at[start-1].resnr;
  60     for(i=start-1; (i>=0) && (at[i].resnr == resnr); i--)
  61       if (strcasecmp(type,*(anm[i]))==0)
  62         return (atom_id) i;
  63   }
  64   return NO_ATID;
  65 }
  66
  67 void set_at(t_atom *at,real m,real q,int type,int resnr)
  68 {
  69   at->m=m;
  70   at->q=q;
  71   at->type=type;
  72   at->resnr=resnr;
  73 }
  74