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);
}
/* 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;
}
/* 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;
}
/* 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;
}
/* 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;
}