/* Function: ReadA2M()
* Date: SRE, Sun Jun 6 17:11:29 1999 [bus from Madison 1999 worm mtg]
*
* Purpose: Parse an alignment read from an open A2M format
* alignment file. A2M is a single alignment format.
* Return the alignment, or NULL if we've already
* read the alignment.
*
* Args: afp - open alignment file
*
* Returns: MSA * - an alignment object.
* Caller responsible for an MSAFree()
*/
MSA *
ReadA2M(MSAFILE *afp)
{
MSA *msa;
char *buf;
char *name;
char *desc;
char *seq;
int idx;
int len1, len2;
if (feof(afp->f)) return NULL;
name = NULL;
msa = MSAAlloc(10, 0);
idx = 0;
while ((buf = MSAFileGetLine(afp)) != NULL)
{
if (*buf == '>')
{
buf++; /* skip the '>' */
if ((name = sre_strtok(&buf, WHITESPACE, &len1)) == NULL)
Die("Blank name in A2M file %s (line %d)\n", afp->fname, afp->linenumber);
desc = sre_strtok(&buf, "\n", &len2);
idx = GKIStoreKey(msa->index, name);
if (idx >= msa->nseqalloc) MSAExpand(msa);
msa->sqname[idx] = sre_strdup(name, len1);
if (desc != NULL) MSASetSeqDescription(msa, idx, desc);
msa->nseq++;
}
else if (name != NULL)
{
if ((seq = sre_strtok(&buf, WHITESPACE, &len1)) == NULL) continue;
msa->sqlen[idx] = sre_strcat(&(msa->aseq[idx]), msa->sqlen[idx], seq, len1);
}
}
if (name == NULL) { MSAFree(msa); return NULL; }
MSAVerifyParse(msa);
return msa;
}
/**
* @brief Write alignment to file.
*
* @param[in] mseq
* The mseq_t struct containing the aligned sequences
* @param[in] pcAlnOutfile
* The name of the output file
* @param[in] outfmt
* The alignment output format (defined in squid.h)
* @param[in] iWrap
* length of line for Clustal/Fasta format
*
* @return Non-zero on error
*
* @note We create a temporary squid MSA struct in here because we never
* use it within clustal. We might be better of using the old clustal
* output routines instead.
*
*/
int
WriteAlignment(mseq_t *mseq, const char *pcAlnOutfile, int outfmt, int iWrap, bool bResno)
{
int i; /* aux */
MSA *msa; /* squid's alignment structure */
FILE *pfOut = NULL;
int key; /* MSA struct internal index for sequence */
int alen; /* alignment length */
bool use_stdout;
assert(mseq!=NULL);
if (MSAFILE_UNKNOWN == outfmt) {
Log(&rLog, LOG_ERROR, "Unknown output format chosen");
return -1;
}
if (NULL == pcAlnOutfile) {
pfOut = stdout;
use_stdout = TRUE;
} else {
use_stdout = FALSE;
if (NULL == (pfOut = fopen(pcAlnOutfile, "w"))) {
Log(&rLog, LOG_ERROR, "Could not open file %s for writing", pcAlnOutfile);
return -1;
}
}
/* derive alignment length from first seq */
alen = strlen(mseq->seq[0]);
msa = MSAAlloc(mseq->nseqs, alen);
/* basic structure borrowed code from squid-1.9g/a2m.c:ReadA2M()
* we actually create a copy of mseq. keeping the pointers becomes
* messy when calling MSAFree()
*/
for (i=0; i<mseq->nseqs; i++) {
char *this_name = NULL; /* mseq sequence name */
char *this_seq = NULL; /* mseq sequence */
SQINFO *this_sqinfo = NULL; /* mseq sequence name */
int iI;
/* mseq->tree_order encodes to order in which sequences are listed in the guide-tree,
if the user wants the sequence output in the input-order then mseq->tree_order==NULL,
otherwise mseq->tree_order!=NULL, containing the indices of the sequences, FS, r274 -> */
iI = (NULL == mseq->tree_order) ? i : mseq->tree_order[i];
this_name = mseq->sqinfo[iI].name; /* mseq sequence name */
this_seq = mseq->seq[iI]; /* mseq sequence */
this_sqinfo = &mseq->sqinfo[iI]; /* mseq sequence name */
key = GKIStoreKey(msa->index, this_name);
msa->sqname[key] = sre_strdup(this_name, strlen(this_name));
/* setting msa->sqlen[idx] and msa->aseq[idx] */
msa->sqlen[key] = sre_strcat(&(msa->aseq[key]), msa->sqlen[key],
this_seq, strlen(this_seq));
if (this_sqinfo->flags & SQINFO_DESC) {
/* FIXME never get here ... */
MSASetSeqDescription(msa, key, this_sqinfo->desc);
}
/* FIXME extend this by copying more stuff according to flags.
* See MSAFileRead() in msa.c and used functions there
*
* Problem is that we never parse MSA information as we use squid'sSeqFile
*/
msa->nseq++;
} /* 0 <= i < mseq->nseqs */
/* FIXME Would like to, but can't use MSAVerifyParse(msa) here, as it
* will die on error. Need to implement our own version
*/
#if 0
MSAVerifyParse(msa);
#endif
/* The below is copy of MSAFileWrite() which originally only writes to stdout.
*/
/* Be sloppy and make a2m and fasta the same. same for vienna (which is
the same). same same. can can. boleh boleh */
if (outfmt==SQFILE_FASTA)
outfmt = MSAFILE_A2M;
if (outfmt==SQFILE_VIENNA)
outfmt = MSAFILE_VIENNA;
switch (outfmt) {
case MSAFILE_A2M:
/*WriteA2M(pfOut, msa, 0);*/
WriteA2M(pfOut, msa, iWrap);
break;
case MSAFILE_VIENNA:
/*WriteA2M(pfOut, msa, 1);*/
WriteA2M(pfOut, msa, INT_MAX);
break;
case MSAFILE_CLUSTAL:
WriteClustal(pfOut, msa, iWrap, TRUE==bResno ? 1 : 0, mseq->seqtype);
break;
case MSAFILE_MSF:
WriteMSF(pfOut, msa);
break;
case MSAFILE_PHYLIP:
WritePhylip(pfOut, msa);
break;
case MSAFILE_SELEX:
WriteSELEX(pfOut, msa);
break;
case MSAFILE_STOCKHOLM:
WriteStockholm(pfOut, msa);
break;
default:
Log(&rLog, LOG_FATAL, "internal error: %s",
"invalid output format should have been detected before");
}
if (use_stdout == FALSE) {
(void) fclose(pfOut);
Log(&rLog, LOG_INFO,
"Alignment written to %s", pcAlnOutfile);
}
MSAFree(msa);
return 0;
}
/**
* @brief Stripped down version of squid's alistat
*
*
* @param[in] prMSeq
* The alignment to analyse
* @param[in] bSampling
* For many sequences: samples from pool
* @param[in] bReportAll
* Report identities for all sequence pairs
*
* Don't have to worry about sequence case because our version of PairwiseIdentity is case insensitive
*/
void
AliStat(mseq_t *prMSeq, bool bSampling, bool bReportAll) {
/*
* bSampling = squid's do_fast
* bReportAll = squid's allreport
*/
float **ppdIdentMx; /* identity matrix (squid: imx) */
const int iNumSample = 1000; /* sample size (squid: nsample) */
MSA *msa; /* squid's alignment structure */
int small, large;
int bestj, worstj;
float sum;
float worst_worst, worst_best, best_best;
float avgid;
int i, j;
int nres; /* number of residues */
if (bSampling && bReportAll) {
Log(&rLog, LOG_WARN,
"Cannot report all and sample at the same time. Skipping %s()", __FUNCTION__);
return;
}
if (FALSE == prMSeq->aligned) {
Log(&rLog, LOG_WARN,
"Sequences are not aligned. Skipping %s()", __FUNCTION__);
return;
}
/* silence gcc warnings about uninitialized variables
*/
worst_worst = worst_best = best_best = 0.0;
bestj = worstj = -1;
/** mseq to squid msa
*
* FIXME code overlap with WriteAlignment. Make it a function and take
* code there (contains more comments) as template
*
*/
msa = MSAAlloc(prMSeq->nseqs,
/* derive alignment length from first seq */
strlen(prMSeq->seq[0]));
for (i=0; i<prMSeq->nseqs; i++) {
int key; /* MSA struct internal index for sequence */
char *this_name = prMSeq->sqinfo[i].name; /* prMSeq sequence name */
char *this_seq = prMSeq->seq[i]; /* prMSeq sequence */
SQINFO *this_sqinfo = &prMSeq->sqinfo[i]; /* prMSeq sequence name */
key = GKIStoreKey(msa->index, this_name);
msa->sqname[key] = sre_strdup(this_name, strlen(this_name));
/* setting msa->sqlen[idx] and msa->aseq[idx] */
msa->sqlen[key] = sre_strcat(&(msa->aseq[key]), msa->sqlen[key],
this_seq, strlen(this_seq));
if (this_sqinfo->flags & SQINFO_DESC) {
MSASetSeqDescription(msa, key, this_sqinfo->desc);
}
msa->nseq++;
}
nres = 0;
small = large = -1;
for (i = 0; i < msa->nseq; i++) {
int rlen; /* raw sequence length */
rlen = DealignedLength(msa->aseq[i]);
nres += rlen;
if (small == -1 || rlen < small) small = rlen;
if (large == -1 || rlen > large) large = rlen;
}
if (bSampling) {
avgid = AlignmentIdentityBySampling(msa->aseq, msa->alen,
msa->nseq, iNumSample);
} else {
float best, worst;
/* this might be slow...could use openmp inside squid */
MakeIdentityMx(msa->aseq, msa->nseq, &ppdIdentMx);
if (bReportAll) {
printf(" %-15s %5s %7s %-15s %7s %-15s\n",
"NAME", "LEN", "HIGH ID", "(TO)", "LOW ID", "(TO)");
printf(" --------------- ----- ------- --------------- ------- ---------------\n");
}
sum = 0.0;
worst_best = 1.0;
best_best = 0.0;
worst_worst = 1.0;
for (i = 0; i < msa->nseq; i++) {
worst = 1.0;
best = 0.0;
for (j = 0; j < msa->nseq; j++) {
/* closest seq to this one = best */
if (i != j && ppdIdentMx[i][j] > best) {
best = ppdIdentMx[i][j];
bestj = j;
}
if (ppdIdentMx[i][j] < worst) {
worst = ppdIdentMx[i][j];
worstj = j;
}
}
if (bReportAll) {
printf("* %-15s %5d %7.1f %-15s %7.1f %-15s\n",
msa->sqname[i], DealignedLength(msa->aseq[i]),
best * 100., msa->sqname[bestj],
worst * 100., msa->sqname[worstj]);
}
if (best > best_best) best_best = best;
if (best < worst_best) worst_best = best;
if (worst < worst_worst) worst_worst = worst;
for (j = 0; j < i; j++)
sum += ppdIdentMx[i][j];
}
avgid = sum / (float) (msa->nseq * (msa->nseq-1)/2.0);
if (bReportAll)
puts("");
FMX2Free(ppdIdentMx);
} /* else bSampling */
/* Print output
*/
if (msa->name != NULL)
printf("Alignment name: %s\n", msa->name);
/*printf("Format: %s\n", SeqfileFormat2String(afp->format));*/
printf("Number of sequences: %d\n", msa->nseq);
printf("Total # residues: %d\n", nres);
printf("Smallest: %d\n", small);
printf("Largest: %d\n", large);
printf("Average length: %.1f\n", (float) nres / (float) msa->nseq);
printf("Alignment length: %d\n", msa->alen);
printf("Average identity: %.2f%%\n", 100.*avgid);
if (! bSampling) {
printf("Most related pair: %.2f%%\n", 100.*best_best);
printf("Most unrelated pair: %.2f%%\n", 100.*worst_worst);
printf("Most distant seq: %.2f%%\n", 100.*worst_best);
}
/*
char *cs;
cs = MajorityRuleConsensus(msa->aseq, msa->nseq, msa->alen);
printf cs;
*/
MSAFree(msa);
}
/* Function: MSAFromAINFO()
* Date: SRE, Mon Jun 14 11:22:24 1999 [St. Louis]
*
* Purpose: Convert the old aseq/ainfo alignment structure
* to new MSA structure. Enables more rapid conversion
* of codebase to the new world order.
*
* Args: aseq - [0..nseq-1][0..alen-1] alignment
* ainfo - old-style optional info
*
* Returns: MSA *
*/
MSA *
MSAFromAINFO(char **aseq, AINFO *ainfo)
{
MSA *msa;
int i, j;
msa = MSAAlloc(ainfo->nseq, ainfo->alen);
for (i = 0; i < ainfo->nseq; i++)
{
strcpy(msa->aseq[i], aseq[i]);
msa->wgt[i] = ainfo->wgt[i];
msa->sqname[i] = sre_strdup(ainfo->sqinfo[i].name, -1);
msa->sqlen[i] = msa->alen;
GKIStoreKey(msa->index, msa->sqname[i]);
if (ainfo->sqinfo[i].flags & SQINFO_ACC)
MSASetSeqAccession(msa, i, ainfo->sqinfo[i].acc);
if (ainfo->sqinfo[i].flags & SQINFO_DESC)
MSASetSeqDescription(msa, i, ainfo->sqinfo[i].desc);
if (ainfo->sqinfo[i].flags & SQINFO_SS) {
if (msa->ss == NULL) {
msa->ss = MallocOrDie(sizeof(char *) * msa->nseqalloc);
msa->sslen = MallocOrDie(sizeof(int) * msa->nseqalloc);
for (j = 0; j < msa->nseqalloc; j++) {
msa->ss[j] = NULL;
msa->sslen[j] = 0;
}
}
MakeAlignedString(msa->aseq[i], msa->alen, ainfo->sqinfo[i].ss, &(msa->ss[i]));
msa->sslen[i] = msa->alen;
}
if (ainfo->sqinfo[i].flags & SQINFO_SA) {
if (msa->sa == NULL) {
msa->sa = MallocOrDie(sizeof(char *) * msa->nseqalloc);
msa->salen = MallocOrDie(sizeof(int) * msa->nseqalloc);
for (j = 0; j < msa->nseqalloc; j++) {
msa->sa[j] = NULL;
msa->salen[j] = 0;
}
}
MakeAlignedString(msa->aseq[i], msa->alen, ainfo->sqinfo[i].sa, &(msa->sa[i]));
msa->salen[i] = msa->alen;
}
}
/* note that sre_strdup() returns NULL when passed NULL */
msa->name = sre_strdup(ainfo->name, -1);
msa->desc = sre_strdup(ainfo->desc, -1);
msa->acc = sre_strdup(ainfo->acc, -1);
msa->au = sre_strdup(ainfo->au, -1);
msa->ss_cons = sre_strdup(ainfo->cs, -1);
msa->rf = sre_strdup(ainfo->rf, -1);
if (ainfo->flags & AINFO_TC) {
msa->cutoff[MSA_CUTOFF_TC1] = ainfo->tc1; msa->cutoff_is_set[MSA_CUTOFF_TC1] = TRUE;
msa->cutoff[MSA_CUTOFF_TC2] = ainfo->tc2; msa->cutoff_is_set[MSA_CUTOFF_TC2] = TRUE;
}
if (ainfo->flags & AINFO_NC) {
msa->cutoff[MSA_CUTOFF_NC1] = ainfo->nc1; msa->cutoff_is_set[MSA_CUTOFF_NC1] = TRUE;
msa->cutoff[MSA_CUTOFF_NC2] = ainfo->nc2; msa->cutoff_is_set[MSA_CUTOFF_NC2] = TRUE;
}
if (ainfo->flags & AINFO_GA) {
msa->cutoff[MSA_CUTOFF_GA1] = ainfo->ga1; msa->cutoff_is_set[MSA_CUTOFF_GA1] = TRUE;
msa->cutoff[MSA_CUTOFF_GA2] = ainfo->ga2; msa->cutoff_is_set[MSA_CUTOFF_GA2] = TRUE;
}
msa->nseq = ainfo->nseq;
msa->alen = ainfo->alen;
return msa;
}
