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 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
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  35  */
  36 /* This file is completely threadsafe - keep it that way! */
  37
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41 #include "string2.h"
  42 #include "pgutil.h"
  43 #include "string.h"
  44
  45 atom_id search_atom(char *type,int start,int natoms,t_atom at[],char **anm[])
  46 {
  47   int     i,resnr=-1;
  48   bool    bPrevious,bNext;
  49
  50   bPrevious = (strchr(type,'-') != NULL);
  51   bNext     = (strchr(type,'+') != NULL);
  52
  53   if (!bPrevious) {
  54     resnr = at[start].resnr;
  55     if (bNext) {
  56       /* The next residue */
  57       type++;
  58       while ((start<natoms) && (at[start].resnr == resnr))
  59         start++;
  60       if (start < natoms)
  61         resnr = at[start].resnr;
  62     }
  63
  64     for(i=start; (i<natoms) && (bNext || (at[i].resnr == resnr)); i++) {
  65       if (strcasecmp(type,*(anm[i]))==0)
  66         return (atom_id) i;
  67     }
  68   }
  69   else {
  70     /* The previous residue */
  71     type++;
  72     if (start > 0)
  73       resnr = at[start-1].resnr;
  74     for(i=start-1; (i>=0) /*&& (at[i].resnr == resnr)*/; i--)
  75       if (strcasecmp(type,*(anm[i]))==0)
  76         return (atom_id) i;
  77   }
  78   return NO_ATID;
  79 }
  80
  81 void set_at(t_atom *at,real m,real q,int type,int resnr)
  82 {
  83   at->m=m;
  84   at->q=q;
  85   at->type=type;
  86   at->resnr=resnr;
  87 }
  88