Пример #1
0
void
output_clusters(ESL_GETOPTS *go, ESL_TREE *T, ESL_KEYHASH *kh)
{
  ESL_STACK *ns        = esl_stack_ICreate();
  ESL_STACK *s2        = esl_stack_ICreate();
  double     threshold = esl_opt_GetReal(go, "-x");
  int        v,v2;
  int        nc = 0;

  esl_stack_IPush(ns, 0);
  while (esl_stack_IPop(ns, &v) == eslOK)
    {
      /* v may only be an internal node. */
      if (T->ld[v] < threshold) 
	{
	  nc++;
	  printf("Cluster %d:  %g\n", nc, T->ld[v]);
	  esl_stack_IPush(s2, T->right[v]);
	  esl_stack_IPush(s2, T->left[v]);
	  while (esl_stack_IPop(s2, &v2) == eslOK)
	    {
	      if (v2 <= 0)
		printf("= %s \t%d\t%g\n", esl_keyhash_Get(kh, -v2), nc, T->ld[v]);
	      else 
		{
		  esl_stack_IPush(s2, T->right[v2]); 
		  esl_stack_IPush(s2, T->left[v2]);  
		}
	    }
	  printf("\n\n");
	  continue;
	}

      if (T->right[v] > 0) esl_stack_IPush(ns, T->right[v]); else printf("Singleton:\n= %s\t%c\t%c\n\n", esl_keyhash_Get(kh, -T->right[v]), '-', '-'); 
      if (T->left[v]  > 0) esl_stack_IPush(ns, T->left[v]);  else printf("Singleton:\n= %s\t%c\t%c\n\n", esl_keyhash_Get(kh, -T->left[v]),  '-', '-');
 
    }

  esl_stack_Destroy(ns);
  esl_stack_Destroy(s2);
}
Пример #2
0
/* Function:  esl_wuss2ct()
* Incept:    SRE, Tue Feb 15 08:44:54 2005 [St. Louis]
*
* Purpose:   Given a secondary structure string <ss>, <0..len-1>,
*            in WUSS notation, convert it to a CT array, <1..len>,
*            in <ct>. Caller provides a <ct> allocated for at least 
*            <len+1> ints. <ct[i]> is the position that residue i
*            base pairs to, or 0 if i is unpaired. <ct[0]> is undefined
*            (but if you care: it is set to 0).
*            
*            WUSS notation is interpreted loosely here, as input
*            WUSS.  Any matching bracket pair or upper/lower case
*            alphabetic pair is interpreted as a base pair; any other
*            WUSS annotation is interpreted as unpaired.
*            
* Returns:   <eslOK> on success. Returns <eslESYNTAX> if the WUSS
*            string isn't valid.
*            
* Throws:    <eslEMEM> on allocation failure.           
*/
int 
esl_wuss2ct(char *ss, int len, int *ct)
{
    ESL_STACK *pda[27];     /* 1 secondary structure + up to 26 levels of pk's */
    int        i;
    int        pos, pair;
    int        status;      /* success or failure return status */

    /* Initialization: always initialize the main pda (0);
    * we'll init the pk pda's on demand.
    */
    if ((pda[0] = esl_stack_ICreate()) == NULL) goto FINISH;
    for (i = 1; i <= 26; i++) pda[i] = NULL;

    for (pos = 0; pos <= len; pos++) ct[pos] = 0;

    for (pos = 1; pos <= len; pos++)
    {
        if (!isprint((int) ss[pos-1]))  /* armor against garbage */
        { status = eslESYNTAX; goto FINISH; }

        /* left side of a pair: push position onto stack 0 (pos = 1..L) */
        else if (ss[pos-1] == '<' ||
            ss[pos-1] == '(' ||
            ss[pos-1] == '[' ||
            ss[pos-1] == '{')
        {
            if ((status = esl_stack_IPush(pda[0], pos)) != eslOK) goto FINISH;
        }

        /* right side of a pair; resolve pair; check for agreement */
        else if (ss[pos-1] == '>' || 
            ss[pos-1] == ')' ||
            ss[pos-1] == ']' ||
            ss[pos-1] == '}')
        {
            if (esl_stack_IPop(pda[0], &pair) == eslEOD)
            { status = eslESYNTAX; goto FINISH;} /* no closing bracket */
            else if ((ss[pair-1] == '<' && ss[pos-1] != '>') ||
                (ss[pair-1] == '(' && ss[pos-1] != ')') ||
                (ss[pair-1] == '[' && ss[pos-1] != ']') ||
                (ss[pair-1] == '{' && ss[pos-1] != '}'))
            { status = eslESYNTAX; goto FINISH; }  /* brackets don't match */
            else
            {
                ct[pos]  = pair;
                ct[pair] = pos;
            }
        }
        /* same stuff for pseudoknots */
        else if (isupper((int) ss[pos-1])) 
        {
            /* Create the PK stacks on demand.
            */
            i = ss[pos-1] - 'A' + 1;
            if (pda[i] == NULL) 
                if ((pda[i] = esl_stack_ICreate()) == NULL) 
                { status = eslEMEM; goto FINISH; }

                if ((status = esl_stack_IPush(pda[i], pos)) != eslOK) goto FINISH;
        }
        else if (islower((int) ss[pos-1])) 
        {
            i = ss[pos-1] - 'a' + 1;
            if (pda[i] == NULL || 
                esl_stack_IPop(pda[i], &pair) == eslEOD)
            { status = eslESYNTAX; goto FINISH;}
            else
            {
                ct[pos]  = pair;
                ct[pair] = pos;
            }
        }
        else if (strchr(":,_-.~", ss[pos-1]) == NULL)
        { status = eslESYNTAX; goto FINISH; } /* bogus character */
    }
    status = eslOK;

FINISH:
    for (i = 0; i <= 26; i++)
        if (pda[i] != NULL) 
        { /* nothing should be left on stacks */
            if (esl_stack_ObjectCount(pda[i]) != 0)
                status = eslESYNTAX;
            esl_stack_Destroy(pda[i]);
        }
        return status;
}
Пример #3
0
/* Function:  esl_ct2wuss()
* Incept:    SRE, Wed Feb 16 11:22:53 2005 [St. Louis]
*
* Purpose:   Convert a CT array <ct> for <n> residues (1..n) to a WUSS
*            format string <ss>. <ss> must be allocated for at least
*            n+1 chars (+1 for the terminal NUL). 
*
*            Currently limited to nonpseudoknotted structures. Attempting
*            to convert a pseudoknot-containing <ct> will return an
*            <eslEINVAL> error.
*
* Returns:   <eslOK> on success.
*            <eslEINVAL> if <ct> contains a pseudoknot.
* 
* Throws:    <eslEMEM> on allocation failure.
*            <eslEINCONCEIVABLE> on internal failure.
*/
int
esl_ct2wuss(int *ct, int n, char *ss)
{
    ESL_STACK *pda    = NULL;	/* main stack  */
    ESL_STACK *aux    = NULL;	/* aux storage */
    int        status = eslEMEM;	/* exit status 'til proven otherwise */
    int        i,j;
    int        nfaces;
    int        minface;

    ss[0] = '\0';	/* in case we abort, and caller does something dumb w/ ss */  

    if ((pda = esl_stack_ICreate()) == NULL) goto FINISH;
    if ((aux = esl_stack_ICreate()) == NULL) goto FINISH;

    for (j = 1; j <= n; j++)
    {
        if (ct[j] == 0)	/* unpaired: push j. */
        {
            if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
        }
        else if (ct[j] > j) /* left side of a bp: push j. */
        {
            if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
        }
        else   /* right side of a bp; main routine: resolve a subseq */
        {
            /* Pop back until we find the left partner of i;
            * store SS residues in aux;
            * keep track of #faces and the maximum face depth.
            */
            nfaces  = 0;
            minface = -1;
            while (1) 
            {
                if (esl_stack_IPop(pda, &i) != eslOK) goto FINISH;

                if (i < 0) 		/* a face counter */
                {
                    nfaces++;
                    if (i < minface) minface = i;
                }
                else if (ct[i] == j) 
                    break;		/* we found the i,j pair. */
                else if (ct[i] == 0) 
                {
                    if (esl_stack_IPush(aux, i) != eslOK) goto FINISH;
                }
                else /* ct[i]>0, != j: i is paired, but not to j: pseudoknot! */
                {
                    esl_stack_Destroy(pda); esl_stack_Destroy(aux);	 
                    ESL_EXCEPTION(eslEINVAL, "pseudoknots not permitted yet");
                }
            }

            /* Now we know i,j pair; and we know how many faces are
            * above them; and we know the max depth of those faces.
            * That's enough to label the pair in WUSS notation.
            * if nfaces == 0, minface is -1; <> a closing bp of a hairpin.
            * if nfaces == 1, inherit minface, we're continuing a stem.
            * if nfaces > 1, bump minface in depth; we're closing a bifurc.
            */
            if (nfaces > 1 && minface > -4) minface--;
            switch (minface) {
      case -1: ss[i-1] = '<'; ss[j-1] = '>'; break;
      case -2: ss[i-1] = '('; ss[j-1] = ')'; break;
      case -3: ss[i-1] = '['; ss[j-1] = ']'; break;
      case -4: ss[i-1] = '{'; ss[j-1] = '}'; break;
      default:
          esl_stack_Destroy(pda); esl_stack_Destroy(aux);
          ESL_EXCEPTION(eslEINCONCEIVABLE, "no such face code");
            }
            if (esl_stack_IPush(pda, minface) != eslOK) goto FINISH;

            /* Now, aux contains all the unpaired residues we need to label,
            * according to the # of faces "above" them:
            *  nfaces = 0: hairpin loop
            *  nfaces = 1: bulge or interior loop
            *  nfaces > 1: multifurc
            */
            while (esl_stack_IPop(aux, &i) == eslOK)
            {
                switch (nfaces) {
            case 0:  ss[i-1] = '_'; break;
            case 1:  ss[i-1] = '-'; break;
            default: ss[i-1] = ','; break; /* nfaces > 1 */
                }
            }

        } /* finished processing a subseq enclosed by a bp */
    } /* finished loop over j: end position on seq, 1..n*/

    /* Anything that's left in the pda is either a face counter
    * or external single-strand. Face counters are negative; 
    * position indices are positive.
    */
    while (esl_stack_IPop(pda, &i) == eslOK) 
        if (i > 0) ss[i-1] = ':';
    ss[n] = '\0';
    status = eslOK;

FINISH:
    if (pda != NULL) esl_stack_Destroy(pda);
    if (aux != NULL) esl_stack_Destroy(aux);
    return status;
}
Пример #4
0
/* Function:  esl_ct2simplewuss()
 * Incept:    ER, Wed Aug 22 13:31:54 EDT 2012 [Janelia]
 *
 * Purpose:   Convert a CT array <ct> for <n> residues (1..n) to a simple WUSS
 *            format string <ss>. <ss> must be allocated for at least
 *            n+1 chars (+1 for the terminal NUL). 
 *
 *            This function can be used with the <ct> of a secondary
 *            structure including arbitrary pseudoknots, or for the 
 *            <ct> or a tertiary structure (say cWH, tWH, cSS,... H bonds). 
 *
 *            The string <ss> has basepairs annotated as <>, Aa, Bb, ..., Zz;
 *            unpaired bases are annotated as '.'.
 *
 *            Attemting to convert a <ct> that requires more letters
 *            than [A-Z] will return an <eslEINVAL> error.
 *
 *            Attempting to convert a <ct> that involves triplet interactions
 *            will return an <eslEINVAL> error.
 *
 * Returns:   <eslOK> on success.
 * 
 * Throws:    <eslEMEM> on allocation failure.
 *            <eslEINCONCEIVABLE> on internal failure.
 */
int
esl_ct2simplewuss(int *ct, int n, char *ss)
{
  int        rb[26];                /* array that delimits the right bound of a pseudoknot character */
  ESL_STACK *pda    = NULL;         /* stack for "main" secondary structure */
  ESL_STACK *auxpk  = NULL;	    /* aux stack for pseudoknot */
  int       *cct    = NULL;         /* copy of ct vector */
  int        leftbound, rightbound; /* left and right bound to find basepairs belonging to a given pseudoknot */
  int        xpk = 0;               /* number of pseudoknot chararactes used */
  int        npk = 0;               /* number of pseudoknots */
  int        npairs = 0;            /* total number of basepairs */
  int        npairs_reached = 0;    /* number of basepairs found so far */
  int        found_partner;         /* true if we've found left partner of a given base in stack pda */
  int        i,j,k;                 /* sequence indices */
  int        x;                     /* index for pseudoknot characters */
  int        status = eslEMEM;	    /* exit status 'til proven otherwise */

  /* total number of basepairs */
  for (j = 1; j <= n; j ++) { if (ct[j] > 0 && j < ct[j]) npairs ++; }
  
  /* Copy of ct; if a pseudoknotted structure, cct will be modified later.
   */
  ESL_ALLOC(cct, sizeof(int)*(n+1));
  esl_vec_ICopy(ct, (n+1), cct);
  
  /* Initialize rightbounds for all 26 pseudoknot indices */
  for (x = 0; x < 26; x ++) rb[x] = -1;

  /* init ss[] to single stranded */
  for (j = 0; j < n; j ++) { ss[j] = '.'; }  
  ss[n] = '\0'; 
 
  /* Initialization*/
  if ((pda   = esl_stack_ICreate()) == NULL) goto FINISH;
  if ((auxpk = esl_stack_ICreate()) == NULL) goto FINISH;
  
  for (j = 1; j <= n; j++)
    {
      if (cct[j] == 0)	/* unpaired: push j. */
	{
	  if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
	}
      else if (cct[j] > j) /* left side of a bp: push j. */
	{
	  if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
	}
      else   /* right side of a bp; main routine: fingh the left partner */
	{
	  found_partner = FALSE;

	  /* Pop back until we find the left partner of j;
	   * In case this is not a nested structure, finding
	   * the left partner of j will require to put bases 
	   * aside into stack auxpk.
	   */	 
	  while (esl_stack_ObjectCount(pda)) 
	    {
	      if (esl_stack_IPop(pda, &i) != eslOK) goto FINISH;
	      
	      if (cct[i] == j)  /* we found the i,j pair. */
		{
		  found_partner = TRUE;
		  npairs_reached ++;	

		  ss[i-1] = '<';
		  ss[j-1] = '>';
		  break;
		}
	      
	      else if (cct[i] == 0) 
		{
		  if (ct[i] == 0) ss[i-1] = '.';
		}

	      else /* cct[i]>0, != j: i is paired, but not to j: pseudoknot! */
		{
		  /* i is in the way to find j's left partner. 
		   * Move i to stack auxpk; resolve pseudoknot(s) after we've found partern for j.
		   */ 
		  if (esl_stack_IPush(auxpk, i) != eslOK) goto FINISH;
		}
	    } 
	  
	  if (!found_partner) {
	    esl_stack_Destroy(pda); esl_stack_Destroy(auxpk); free(cct); 
	    ESL_EXCEPTION(eslEINVAL, "Cannot find left partner (%d) of base %d. Likely a triplet", ct[j], j);
	  }
	} /* finished finding the left partner of j */
      
      /* After we've found the left partner of j, resolve pks found along the way.
       * Then, remove the pseudoknotted based from cct so we can find the rest of the structure.
       */
      if (esl_stack_ObjectCount(auxpk)) {

	/* init for first pseudoknot */
	leftbound  = cct[j];
	rightbound = leftbound + 1;
	xpk        = -1;            /* start with 'A' if possible again */

	while (esl_stack_IPop(auxpk, &i) == eslOK) {

	  for (k = rightbound-1; k > leftbound; k --) 
	    {
	      if      (cct[k] == 0)          { continue; } 
	      else if (cct[k] >  rightbound) { continue; } 
	      else if (cct[k] == i)          { break; }                  /* i continues the given pseudoknot */
	      else                           { k = leftbound; break; }   /* a new pseudoknot */		    		
	    }
	  
	  if (k == leftbound) /* a new pseudoknot */
	    {
	      npk ++;
	      xpk ++;
	      /* figure out if we can use this alphabet index, or bump it up if necessary */
	      while (i < rb[xpk]) { xpk ++; }
	      
	      leftbound  = (rightbound < cct[i])? rightbound : cct[j];
	      rightbound = cct[i];
	    }
	      
	  npairs_reached ++;
	  if (xpk+(int)('a') <= (int)('z')) {

	    /* update the rightbound of this pk index if necessary */
	    if (cct[i] > rb[xpk]) rb[xpk] = cct[i];
	    
	    /* Add pk indices for this basepair */
	    ss[i-1]      = (char)(xpk+(int)('A'));
	    ss[cct[i]-1] = (char)(xpk+(int)('a'));
	    
	    /* remove pseudoknotted pair from cct */
	    cct[i]     = 0;
	    cct[ct[i]] = 0;
	  }
	  else  ESL_EXCEPTION(eslEINVAL, "Don't have enough letters to describe all different pseudoknots.");	      
	    	  
	} 	
      } /* while there is something in auxpk stack */

    } /* finished loop over j: end position on seq, 1..n*/ 
  
  status = eslOK;

 ERROR:
 FINISH:
  if (npairs != npairs_reached) 		  
    ESL_EXCEPTION(eslFAIL, "found %d out of %d pairs.", npairs_reached, npairs);
  if (pda   != NULL) esl_stack_Destroy(pda);
  if (auxpk != NULL) esl_stack_Destroy(auxpk);
  if (cct   != NULL) free(cct);
  return status;
}
Пример #5
0
/* Function:  esl_ct2wuss()
 * Incept:    SRE, Wed Feb 16 11:22:53 2005 [St. Louis]
 *
 * Purpose:   Convert a CT array <ct> for <n> residues (1..n) to a WUSS
 *            format string <ss>. <ss> must be allocated for at least
 *            n+1 chars (+1 for the terminal NUL). 
 *
 *            ER, Sat Aug 18 13:22:03 EDT 2012 
 *            esl\_ct2wuss() extended to deal with pseudoknots structures.
 *            Pseudoknots are annotated as AA...aa, BB...bb,..., ZZ..zz.
 *            Attemting to convert a <ct> that requires more letters
 *            than [A-Z] will return an <eslEINVAL> error.
 *
 *            Attempting to convert a <ct> that involves triplet interactions
 *            will return an <eslEINVAL> error.
 *
 * Returns:   <eslOK> on success.
 * 
 * Throws:    <eslEMEM> on allocation failure.
 *            <eslEINCONCEIVABLE> on internal failure.
 */
int
esl_ct2wuss(int *ct, int n, char *ss)
{
  int        rb[26];                /* array that delimits the right bound of a pseudoknot character */
  ESL_STACK *pda    = NULL;         /* stack for "main" secondary structure */
  ESL_STACK *auxpk  = NULL;	    /* aux stack for pseudoknot */
  ESL_STACK *auxss  = NULL;	    /* aux stack for single stranded */
  int       *cct    = NULL;         /* copy of ct vector */
  int        nfaces;                /* number of faces in a cWW structure */
  int        minface;               /* max depth of faces in a cWW structure */
  int        leftbound, rightbound; /* left and right bound to find basepairs belonging to a given pseudoknot */
  int        xpk = 0;               /* number of pseudoknot chararactes used */
  int        npk = 0;               /* number of pseudoknots */
  int        npairs = 0;            /* total number of basepairs */
  int        npairs_reached = 0;    /* number of basepairs found so far */
  int        found_partner;         /* true if we've found left partner of a given base in stack pda */
  int        i,j,k;                 /* sequence indices */
  int        x;                     /* index for pseudoknot characters */
  int        status = eslEMEM;	    /* exit status 'til proven otherwise */

  /* total number of basepairs */
  for (j = 1; j <= n; j ++) { if (ct[j] > 0 && j < ct[j]) npairs ++; }
  
  /* Copy of ct; if a pseudoknotted structure, cct will be modified later.
   */
  ESL_ALLOC(cct, sizeof(int)*(n+1));
  esl_vec_ICopy(ct, (n+1), cct);
  
  /* Initialize rightbounds for all 26 pseudoknot indices */
  for (x = 0; x < 26; x ++) rb[x] = -1;

  /* init ss[] to single stranded */
  for (j = 0; j < n; j ++) { ss[j] = ':'; }  
  ss[n] = '\0'; 
 
  /* Initialization*/
  if ((pda   = esl_stack_ICreate()) == NULL) goto FINISH;
  if ((auxpk = esl_stack_ICreate()) == NULL) goto FINISH;
  if ((auxss = esl_stack_ICreate()) == NULL) goto FINISH;
  
  for (j = 1; j <= n; j++)
    {
      if (cct[j] == 0)	/* unpaired: push j. */
	{
	  if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
	}
      else if (cct[j] > j) /* left side of a bp: push j. */
	{
	  if (esl_stack_IPush(pda, j) != eslOK) goto FINISH;
	}
      else   /* right side of a bp; main routine: fingh the left partner */
	{
	  found_partner = FALSE;
	  /* Pop back until we find the left partner of j;
	   * In case this is not a nested structure, finding
	   * the left partner of j will require to put bases 
	   * aside into stack auxpk.
	   *
	   * After we find the left partner of j,
	   * store single stranded residues in auxss;
	   * keep track of #faces and the maximum face depth.
	   */
	  nfaces  = 0;
	  minface = -1;
	 
	  while (esl_stack_ObjectCount(pda)) 
	    {
	      if (esl_stack_IPop(pda, &i) != eslOK) goto FINISH;
	      
	      if (i < 0) 		/* a face counter */
		{
		  nfaces++;
		  if (i < minface) minface = i;
		}

	      else if (cct[i] == j)  /* we found the i,j pair. */
		{
		  found_partner = TRUE;
		  npairs_reached ++;	
		  /* Now we know i,j pair; and we know how many faces are
		   * above them; and we know the max depth of those faces.
		   * That's enough to label the pair in WUSS notation.
		   * if nfaces == 0, minface is -1; <> a closing bp of a hairpin.
		   * if nfaces == 1, inherit minface, we're continuing a stem.
		   * if nfaces > 1, bump minface in depth; we're closing a bifurc.
		   */
		  if (nfaces > 1 && minface > -4) minface--;
		  switch (minface) {
		  case -1: ss[i-1] = '<'; ss[j-1] = '>'; break;
		  case -2: ss[i-1] = '('; ss[j-1] = ')'; break;
		  case -3: ss[i-1] = '['; ss[j-1] = ']'; break;
		  case -4: ss[i-1] = '{'; ss[j-1] = '}'; break;
		  default:
		    esl_stack_Destroy(pda); esl_stack_Destroy(auxpk); esl_stack_Destroy(auxss); free(cct); 
		    ESL_EXCEPTION(eslEINCONCEIVABLE, "no such face code");
		  }
		  if (esl_stack_IPush(pda, minface) != eslOK) goto FINISH;
		  
		  /* Now, aux contains all the unpaired residues we need to label,
		   * according to the # of faces "above" them:
		   *  nfaces = 0: hairpin loop
		   *  nfaces = 1: bulge or interior loop
		   *  nfaces > 1: multifurc
		   */
		  while (esl_stack_IPop(auxss, &i) == eslOK)
		    {
		      switch (nfaces) {
			
		      case 0:  ss[i-1] = '_'; break;
		      case 1:  ss[i-1] = '-'; break;
		      default: ss[i-1] = ','; break; /* nfaces > 1 */
		      }
		    }
		  break;
		}
	      
	      else if (cct[i] == 0) 
		{
		  /* add to auxss only if originally sigle stranded */
		  if (ct[i] == 0) { if (esl_stack_IPush(auxss, i) != eslOK) goto FINISH; }
		}

	      else /* cct[i]>0, != j: i is paired, but not to j: pseudoknot! */
		{
		  /* i is in the way to find j's left partner. 
		   * Move i to stack auxpk; resolve pseudoknot(s) after we've found partern for j.
		   */ 
		  if (esl_stack_IPush(auxpk, i) != eslOK) goto FINISH;
		}
	    } 
	  
	  if (!found_partner) {
	    esl_stack_Destroy(pda); esl_stack_Destroy(auxpk); esl_stack_Destroy(auxss); free(cct); 
	    ESL_EXCEPTION(eslEINVAL, "Cannot find left partner (%d) of base %d. Likely a triplet", ct[j], j);
	  }
	} /* finished finding the left partner of j */
      
      /* After we've found the left partner of j, resolve pks found along the way.
       * Then, remove the pseudoknotted based from cct so we can find the rest of the structure.
       */
      if (esl_stack_ObjectCount(auxpk)) {

	/* init for first pseudoknot */
	leftbound  = cct[j];
	rightbound = leftbound + 1;
	xpk        = -1;            /* start with 'A' if possible again */

	while (esl_stack_IPop(auxpk, &i) == eslOK) {

	  for (k = rightbound-1; k > leftbound; k --) 
	    {
	      if      (cct[k] == 0)          { continue; } 
	      else if (cct[k] >  rightbound) { continue; } 
	      else if (cct[k] == i)          { break; }                  /* i continues the given pseudoknot */
	      else                           { k = leftbound; break; }   /* a new pseudoknot */		    		
	    }
	  
	  if (k == leftbound) /* a new pseudoknot */
	    {
	      npk ++;
	      xpk ++;
	      /* figure out if we can use this alphabet index, or bump it up if necessary */
	      while (i < rb[xpk]) { xpk ++; }
	      
	      leftbound  = (rightbound < cct[i])? rightbound : cct[j];
	      rightbound = cct[i];
	    }
	      
	  npairs_reached ++;
	  if (xpk+(int)('a') <= (int)('z')) {

	    /* update the rightbound of this pk index if necessary */
	    if (cct[i] > rb[xpk]) rb[xpk] = cct[i];
	    
	    /* Add pk indices for this basepair */
	    ss[i-1]      = (char)(xpk+(int)('A'));
	    ss[cct[i]-1] = (char)(xpk+(int)('a'));
	    
	    /* remove pseudoknotted pair from cct */
	    cct[i]     = 0;
	    cct[ct[i]] = 0;
	  }
	  else  ESL_EXCEPTION(eslEINVAL, "Don't have enough letters to describe all different pseudoknots.");	      
	    	  
	} 	
      } /* while there is something in auxpk stack */

    } /* finished loop over j: end position on seq, 1..n*/ 
  
  status = eslOK;

 ERROR:
 FINISH:
  if (npairs != npairs_reached) 		  
    ESL_EXCEPTION(eslFAIL, "found %d out of %d pairs.", npairs_reached, npairs);
  if (pda   != NULL) esl_stack_Destroy(pda);
  if (auxpk != NULL) esl_stack_Destroy(auxpk);
  if (auxss != NULL) esl_stack_Destroy(auxss);
  if (cct   != NULL) free(cct);
  return status;
}