static void remap_RemoveMinMax(AjPList restrictlist,
AjPTable hittable, ajint mincuts, ajint maxcuts)
{
AjIList miter; /* iterator for matches list */
EmbPMatMatch m = NULL; /* restriction enzyme match structure */
PValue value;
AjPStr key = NULL;
AjPStr keyv = NULL;
key = ajStrNew();
/* if no hits then ignore much of this routine */
if(ajListGetLength(restrictlist))
{
/* count the enzymes */
miter = ajListIterNewread(restrictlist);
while((m = ajListIterGet(miter)) != NULL)
{
ajStrAssignS(&key, m->cod);
/* increment the count of key */
value = (PValue) ajTableFetchmodS(hittable, key);
if(value == NULL)
{
AJNEW0(value);
value->count = 1;
value->iso = ajStrNew();
ajStrAssignS(&(value->iso), m->iso);
keyv = ajStrNew();
ajStrAssignS(&keyv,key);
ajTablePut(hittable, (void *)keyv, (void *)value);
}
else
value->count++;
}
ajListIterDel(&miter);
/* now remove enzymes from restrictlist if <mincuts | >maxcuts */
miter = ajListIterNew(restrictlist);
while((m = ajListIterGet(miter)) != NULL)
{
value = (PValue) ajTableFetchmodS(hittable, (m->cod));
if(value->count < mincuts || value->count > maxcuts)
{
ajListIterRemove(miter);
embMatMatchDel(&m);
}
}
ajListIterDel(&miter);
}
ajStrDel(&key);
return;
}
AjBool ensCacheSynchronise(EnsPCache cache)
{
AjIList iter = NULL;
CachePNode node = NULL;
if(!cache)
return ajFalse;
iter = ajListIterNew(cache->List);
while(!ajListIterDone(iter))
{
node = (CachePNode) ajListIterGet(iter);
if(cache->Write && node->Value && node->Dirty)
{
(*cache->Write)(node->Value);
node->Dirty = ajFalse;
}
}
ajListIterDel(&iter);
return ajTrue;
}
static void remap_RenamePreferred(const AjPList list, const AjPTable table,
AjPList newlist)
{
AjIList iter = NULL;
AjPStr key = NULL;
const AjPStr value = NULL;
AjPStr name = NULL;
iter = ajListIterNewread(list);
while((key = (AjPStr)ajListIterGet(iter)))
{
/*
** If a key-value entry found, write the new value to the new list
** else write the old key name to the new list
*/
value = ajTableFetchS(table, key);
name = ajStrNew();
if(value)
{
ajDebug("Rename: %S renamed to %S\n", key, value);
ajStrAssignS(&name, value);
}
else
{
ajDebug("Rename: %S not found\n", key);
ajStrAssignS(&name, key);
}
ajListstrPushAppend(newlist, name);
}
ajListIterDel(&iter);
return;
}
static void assemblyexceptionadaptorFetchAll(const void *key,
void **value,
void *cl)
{
AjIList iter = NULL;
EnsPAssemblyexception ae = NULL;
if(!key)
return;
if(!value)
return;
if(!*value)
return;
if(!cl)
return;
iter = ajListIterNew(*((AjPList *) value));
while(!ajListIterDone(iter))
{
ae = (EnsPAssemblyexception) ajListIterGet(iter);
ajListPushAppend((AjPList) cl,
(void *) ensAssemblyexceptionNewRef(ae));
}
ajListIterDel(&iter);
return;
}
static void primersearch_print_hits(const AjPList primerList, AjPFile outf)
{
/* iterate through list of hits */
AjIList lIter;
ajint count = 1;
lIter = ajListIterNewread(primerList);
while(!ajListIterDone(lIter))
{
Primer primer = ajListIterGet(lIter);
AjIList hIter = ajListIterNewread(primer->hitlist);
count = 1;
ajFmtPrintF(outf, "\nPrimer name %s\n", ajStrGetPtr(primer->Name));
while(!ajListIterDone(hIter))
{
PHit hit = ajListIterGet(hIter);
ajFmtPrintF(outf, "Amplimer %d\n", count);
ajFmtPrintF(outf, "\tSequence: %s %s \n\t%s\n",
ajStrGetPtr(hit->seqname),
ajStrGetPtr(hit->acc), ajStrGetPtr(hit->desc));
ajFmtPrintF(outf, "\t%s hits forward strand at %d with %d "
"mismatches\n",
ajStrGetPtr(hit->forward), hit->forward_pos,
hit->forward_mismatch);
ajFmtPrintF(outf, "\t%s hits reverse strand at [%d] with %d "
"mismatches\n",
ajStrGetPtr(hit->reverse), (hit->reverse_pos),
(hit->reverse_mismatch));
ajFmtPrintF(outf, "\tAmplimer length: %d bp\n", hit->amplen);
count++;
}
ajListIterDel(&hIter);
}
ajListIterDel(&lIter);
return;
}
AjBool ajPatlistSeqGetNext (AjPPatlistSeq thys, AjPPatternSeq* pattern)
{
if (!thys->Iter)
thys->Iter = ajListIterNew(thys->Patlist);
if (!ajListIterDone(thys->Iter))
*pattern = ajListIterGet(thys->Iter);
else
{
ajPatlistSeqRewind(thys);
return ajFalse;
}
return ajTrue;
}
static void splitter_AddSubSeqFeat(AjPFeattable ftable, ajuint start,
ajuint end, const AjPSeq oldseq)
{
AjPFeattable old_feattable = NULL;
AjIList iter = NULL;
old_feattable = ajSeqGetFeatCopy(oldseq);
if(!old_feattable)
return;
iter = ajListIterNewread(old_feattable->Features);
while(!ajListIterDone(iter))
{
AjPFeature gf = ajListIterGet(iter);
AjPFeature copy = NULL;
if (((ajFeatGetEnd(gf) < start + 1) &&
(gf->End2 == 0 || gf->End2 < start + 1)) ||
((ajFeatGetStart(gf) > end + 1) &&
(gf->Start2 == 0 || gf->Start2 > end + 1)))
{
continue;
}
copy = ajFeatNewFeat(gf);
copy->Start = copy->Start - start;
copy->End = copy->End - start;
if (copy->Start2 > 0)
copy->Start2 = copy->Start2 - start;
if (copy->End2 > 0)
copy->End2 = copy->End2 - start;
ajFeatTrimOffRange (copy, 0, 1, end - start + 1, AJTRUE, AJTRUE);
ajFeattableAdd(ftable, copy);
}
ajFeattableDel(&old_feattable);
ajListIterDel(&iter);
return;
}
static void primersearch_clean_hitlist(AjPList* hlist)
{
AjIList lIter;
lIter = ajListIterNewread(*hlist);
while(!ajListIterDone(lIter))
{
EmbPMatMatch fm = ajListIterGet(lIter);
embMatMatchDel(&fm);
}
ajListFree(hlist);
ajListFree(hlist);
ajListIterDel(&lIter);
return;
}
static void dastestSaveMappedFeatures(const AjPFeattable fttable,
const AjPStr ffname,
AjPFile outf, ajint maxfeatures)
{
AjPFeature feature = NULL;
AjIList iterfts = NULL;
AjPFeattabOut ftout = NULL;
AjPFile ffile = NULL;
AjPStr ffnamee = ajStrNew();
ajint i=0;
if (fttable == NULL)
{
ajWarn("null feature table, %S", ffname);
return;
}
ajFmtPrintS(&ffnamee, "%S.mapped.dasgff", ffname);
ffile = ajFileNewOutNameS(ffnamee);
iterfts = ajListIterNew(fttable->Features);
ftout= ajFeattabOutNewCSF("gff3",NULL,"",ffile);
ajFmtPrintF(outf, "Number of features %d\n",
ajListGetLength(fttable->Features));
while(!ajListIterDone(iterfts) && i++ < maxfeatures)
{
feature = ajListIterGet(iterfts);
ajFmtPrintF(outf,
"feature id:%S orientation:%c start:%d stop:%d\n",
feature->Label,
feature->Strand,
feature->Start, feature->End);
}
ajListIterDel(&iterfts);
ajFeattableWriteDasgff(ftout, fttable);
ajFeattabOutDel(&ftout);
ajFileClose(&ffile);
ajStrDel(&ffnamee);
return;
}
/* @funcstatic skipredundant_ClearList **************************************
**
** Clears a list of sequences from a sequence set.
** The sequences are copied
**
** @param [u] list [AjPList] List
** @return [AjBool] True on success
******************************************************************************/
static AjBool skipredundant_ClearList (AjPList list)
{
EmbPDmxNrseq seq_tmp = NULL;
AjIList iter;
if(!list)
return ajFalse;
iter = ajListIterNew(list);
while(!ajListIterDone(iter))
{
seq_tmp = (EmbPDmxNrseq)ajListIterGet(iter);
embDmxNrseqDel(&seq_tmp);
}
ajListIterDel(&iter);
return ajTrue;
}
static AjBool cacheNodeRemove(EnsPCache cache, const CachePNode node)
{
AjIList iter = NULL;
CachePNode lnode = NULL;
if(!cache)
return ajFalse;
if(!node)
return ajFalse;
/* Remove the node from the AJAX List. */
iter = ajListIterNew(cache->List);
while(!ajListIterDone(iter))
{
lnode = (CachePNode) ajListIterGet(iter);
if(lnode == node)
{
ajListIterRemove(iter);
break;
}
}
ajListIterDel(&iter);
/* Remove the node from the AJAX Table. */
ajTableRemove(cache->Table, node->Key);
/* Update the cache statistics. */
cache->Bytes -= node->Bytes;
cache->Count--;
cache->Removed++;
return ajTrue;
}
static void supermatcher_matchListOrder(void **x,void *cl)
{
EmbPWordMatch p;
AjPList ordered;
ajint offset;
AjIList listIter;
concat *con;
concat *c=NULL;
p = (EmbPWordMatch)*x;
ordered = (AjPList) cl;
offset = (*p).seq1start-(*p).seq2start;
/* iterate through ordered list to find if it exists already*/
listIter = ajListIterNewread(ordered);
while(!ajListIterDone( listIter))
{
con = ajListIterGet(listIter);
if(con->offset == offset)
{
/* found so add count and set offset to the new value */
con->offset = offset;
con->total+= (*p).length;
con->count++;
ajListPushAppend(con->list,p);
ajListIterDel(&listIter);
return;
}
}
ajListIterDel(&listIter);
/* not found so add it */
AJNEW(c);
c->offset = offset;
c->total = (*p).length;
c->count = 1;
c->list = ajListNew();
ajListPushAppend(c->list,p);
ajListPushAppend(ordered, c);
return;
}
/* @funcstatic sigscanlig_WriteResults ****************************************
**
** Function to write SIGSCANLIG results file.
**
** @param [r] results [AjPList] List of Lighit objects.
** @param [r] resultsf [AjPFile] Results file.
**
** @return [ajint] 1 if score1<score2, 0 if score1==score2, else -1.
** @@
******************************************************************************/
void sigscanlig_WriteResults(AjPList results, AjPFile resultsf)
{
AjIList iter = NULL; /* Iterator. */
SigPLighit lighit = NULL;
iter = ajListIterNew(results);
ajFmtPrintF(resultsf, "%-10s%-10s%-10s%-10s\n",
"LIGID", "PATCHES", "SITES", "SCORE");
while((lighit = (SigPLighit) ajListIterGet(iter)))
ajFmtPrintF(resultsf, "%-10S%-10d%-10d%-10.2f\n",
lighit->ligid, lighit->np, lighit->ns, lighit->score);
ajListIterDel(&iter);
return;
}
static void primersearch_primer_search(const AjPList primerList,
const AjPSeq seq)
{
AjIList listIter;
/* test each list node against this sequence */
listIter = ajListIterNewread(primerList);
while(!ajListIterDone(listIter))
{
Primer curr_primer = ajListIterGet(listIter);
primersearch_scan_seq(curr_primer, seq, AJFALSE);
primersearch_scan_seq(curr_primer, seq, AJTRUE);
}
ajListIterDel(&listIter);
return;
}
AjBool ensAssemblyexceptionadaptorFetchAllBySeqregionIdentifier(
const EnsPAssemblyexceptionadaptor aea,
ajuint srid,
AjPList aes)
{
AjIList iter = NULL;
AjPList list = NULL;
EnsPAssemblyexception ae = NULL;
if(ajDebugTest("ensAssemblyexceptionadaptorFetchAllBySeqregionIdentifier"))
ajDebug("ensAssemblyexceptionadaptorFetchAllBySeqregionIdentifier\n"
" aea %p\n"
" srid %u\n"
" aes %p\n",
aea,
srid,
aes);
if(!aea)
return ajFalse;
if(!aes)
return ajFalse;
list = (AjPList) ajTableFetch(aea->CacheBySeqregionIdentifier,
(const void *) &srid);
iter = ajListIterNew(list);
while(!ajListIterDone(iter))
{
ae = (EnsPAssemblyexception) ajListIterGet(iter);
ajListPushAppend(aes, (void *) ensAssemblyexceptionNewRef(ae));
}
ajListIterDel(&iter);
return ajTrue;
}
static AjPTable dastestGetTitleCount(const AjPDasServer server)
{
AjIList iter = NULL;
AjPTable titlecount = NULL;
AjPDasSource source = NULL;
AjPStr title = NULL;
ajuint* count = NULL;
titlecount = ajTablestrNewCaseConst(ajListGetLength(server->sources)+20);
iter = ajListIterNew(server->sources);
while(!ajListIterDone(iter))
{
source = ajListIterGet(iter);
title = source->title;
count = ajTableFetchmodS(titlecount,title);
if (count != NULL)
{
(*count)++;
}
else
{
AJNEW(count);
*count = 1;
ajTablePut(titlecount, title, (void*)count);
}
}
ajListIterDel(&iter);
return titlecount;
}
AjBool ajResquerylistClone(const AjPList src, AjPList dest)
{
AjIList iter;
AjPResquery qryout = NULL;
AjPResquery qryin = NULL;
if(ajListGetLength(dest))
return ajFalse;
iter = ajListIterNewread(src);
while ((qryin = (AjPResquery) ajListIterGet(iter)))
{
qryout = ajResqueryNewResquery(qryin);
ajListPushAppend(dest, qryout);
}
ajListIterDel(&iter);
return ajTrue;
}
AjBool ajRestermlistClone(const AjPList src, AjPList dest)
{
AjIList iter;
AjPResterm termout = NULL;
AjPResterm termin = NULL;
if(ajListGetLength(dest))
return ajFalse;
iter = ajListIterNewread(src);
while ((termin = (AjPResterm) ajListIterGet(iter)))
{
termout = ajRestermNewResterm(termin);
ajListPushAppend(dest, termout);
}
ajListIterDel(&iter);
return ajTrue;
}
static void extractfeat_FeatureFilter(AjPFeattable featab,
const AjPStr source, const AjPStr type,
ajint sense, AjBool testscore,
float minscore, float maxscore,
const AjPStr tag, const AjPStr value)
{
AjIList iter = NULL;
AjPFeature gf = NULL;
/*
** 'tagsmatch' is set true if a parent of a join()
** has matching tag/values.
** Remember the value of a the pattern match to the tags
** of the parent of a join() because the children of the join()
** don't contain the tags information in their gf's
*/
AjBool tagsmatch = ajFalse;
/* foreach feature in the feature table */
if(featab)
{
iter = ajListIterNew(featab->Features);
while(!ajListIterDone(iter))
{
gf = (AjPFeature)ajListIterGet(iter);
if(!extractfeat_MatchFeature(gf, source, type, sense, testscore,
minscore, maxscore, tag, value,
&tagsmatch))
{
/* no match, so delete feature from feature table */
ajFeatDel(&gf);
ajListIterRemove(iter);
}
}
ajListIterDel(&iter);
}
return;
}
static void primersearch_free_primer(void **x, void *cl)
{
Primer* p;
Primer primdata;
AjIList lIter;
(void) cl; /* make it used */
p = (Primer*) x;
primdata = *p;
primersearch_free_pguts(&primdata->forward);
primersearch_free_pguts(&primdata->reverse);
ajStrDel(&primdata->Name);
/* clean up hitlist */
lIter = ajListIterNewread(primdata->hitlist);
while(!ajListIterDone(lIter))
{
PHit phit = ajListIterGet(lIter);
ajStrDel(&phit->forward);
ajStrDel(&phit->reverse);
ajStrDel(&phit->seqname);
ajStrDel(&phit->acc);
ajStrDel(&phit->desc);
AJFREE(phit);
}
ajListFree(&primdata->hitlist);
ajListFree(&primdata->hitlist);
ajListIterDel(&lIter);
AJFREE(primdata);
return;
}
static void remap_RestrictPreferred(const AjPList l, const AjPTable t)
{
AjIList iter = NULL;
EmbPMatMatch m = NULL;
const AjPStr value = NULL;
AjPStr newiso = NULL;
AjBool found; /* name found in isoschizomer list */
/* for parsing value->iso string */
AjPStrTok tok = NULL;
char tokens[] = " ,";
AjPStr code = NULL;
iter = ajListIterNewread(l);
while((m = (EmbPMatMatch)ajListIterGet(iter)))
{
found = ajFalse;
/* get prototype name */
value = ajTableFetchS(t, m->cod);
if(value)
{
ajStrAssignC(&newiso, "");
/* parse isoschizomer names from m->iso */
ajStrTokenDel(&tok);
tok = ajStrTokenNewC(m->iso, tokens);
while(ajStrTokenNextParseC(&tok, tokens, &code))
{
if(ajStrGetLen(newiso) > 0)
ajStrAppendC(&newiso, ",");
/* found the prototype name? */
if(!ajStrCmpCaseS(code, value))
{
ajStrAppendS(&newiso, m->cod);
found = ajTrue;
}
else
ajStrAppendS(&newiso, code);
}
ajStrTokenDel(&tok);
/* if the name was not replaced, then add it in now */
if(!found)
{
if(ajStrGetLen(newiso) > 0)
ajStrAppendC(&newiso, ",");
ajStrAppendS(&newiso, m->cod);
}
ajDebug("RE: %S -> %S iso=%S newiso=%S\n", m->cod, value,
m->iso, newiso);
/* replace the old iso string with the new one */
ajStrAssignS(&m->iso, newiso);
/* rename the enzyme to the prototype name */
ajStrAssignS(&m->cod, value);
}
}
ajListIterDel(&iter);
ajStrDel(&newiso);
ajStrDel(&code);
ajStrTokenDel(&tok);
return;
}
/* @funcstatic sigscanlig_score_ligands_site *********************************
**
** Writes score data for ligands (Lighit objects) from individual hits to
** signatures (Hit objects). Site score method is used. List of hit objects
** must be sorted by ligand type and site number.
**
** @param [r] hits [const AjPList] List of hit objects.
** @return [AjBool] True on success
** @@
******************************************************************************/
AjPList sigscanlig_score_ligands_site(AjPList hits)
{
AjPList ret = NULL;
AjIList iter = NULL; /* Iterator. */
EmbPHit hit = NULL;
AjPStr prev_ligand = NULL;
SigPLighit lighit = NULL;
ajint prevsn = -1; /* Previous site number */
float score = 0.0; /* Score for current ligand */
ajint nhits = 0; /* No. of hits (patches) for current
ligand. */
ajint nsites = 0; /* No. of sites for current ligand */
float score_site = 0.0; /* Score for this site. */
ajint patch_cnt = 0; /* No. of patches in current site. */
ret = ajListNew();
prev_ligand = ajStrNew();
iter = ajListIterNew(hits);
/* Hits are already sorted by ligid & site number */
while((hit = (EmbPHit) ajListIterGet(iter)))
{
/* ajFmtPrint("Current hit: %S (ligid: %S, sn: %d) score: %f\n",
hit->Acc, hit->Sig->Ligid, hit->Sig->sn, hit->Score); */
/* New site */
if(hit->Sig->sn != prevsn)
{
if(patch_cnt)
score_site /= patch_cnt;
score += score_site;
patch_cnt = 0;
score_site = 0;
}
/* New ligand */
if((!ajStrMatchS(hit->Sig->Ligid, prev_ligand)))
{
if(nsites)
score /= nsites;
if(lighit)
{
/* lighit->ns = snarr_siz; */
lighit->ns = nsites;
lighit->np = nhits;
lighit->score = score;
ajStrAssignS(&lighit->ligid, prev_ligand);
ajListPushAppend(ret, lighit);
}
lighit = sigscanlig_LighitNew();
nsites = 0;
nhits=0;
prevsn = -1;
score = 0;
}
/* Increment count of sites and hits/patches (for current
ligand) and patches (for current site) */
if(hit->Sig->sn != prevsn)
nsites++;
score_site += hit->Score;
nhits++;
patch_cnt++;
ajStrAssignS(&prev_ligand, hit->Sig->Ligid);
prevsn = hit->Sig->sn;
}
/* Process last hit */
if(patch_cnt)
score_site /= patch_cnt;
score += score_site;
if(nsites)
score /= nsites;
if(lighit)
{
/* lighit->ns = snarr_siz; */
lighit->ns = nsites;
lighit->np = nhits;
lighit->score = score;
ajStrAssignS(&lighit->ligid, prev_ligand);
ajListPushAppend(ret, lighit);
}
ajListSort(ret, sigscanlig_MatchinvScore);
ajListIterDel(&iter);
ajStrDel(&prev_ligand);
return ret;
}
AjPList sigscanlig_score_ligands_patch(AjPList hits)
{
AjPList ret = NULL;
AjIList iter = NULL; /* Iterator. */
EmbPHit hit = NULL;
AjPStr prev_ligand = NULL;
SigPLighit lighit = NULL;
float score = 0.0;
ajint nhits = 0; /* No. of hits (patches) for current ligand. */
ajint nsites = 0; /* No. of sites for current ligand. */
ajint prevsn = -1; /* Previous site number */
ret = ajListNew();
prev_ligand = ajStrNew();
iter = ajListIterNew(hits);
while((hit = (EmbPHit) ajListIterGet(iter)))
{
/* New ligand */
if((!ajStrMatchS(hit->Sig->Ligid, prev_ligand)))
{
if(nhits)
score /= nhits;
if(lighit)
{
lighit->ns = nsites;
lighit->np = nhits;
lighit->score = score;
ajStrAssignS(&lighit->ligid, prev_ligand);
ajListPushAppend(ret, lighit);
}
lighit = sigscanlig_LighitNew();
nsites = 0;
nhits=0;
prevsn = -1;
score = 0;
}
/* Increment count of sites and hits/patches (for current ligand)
and patches (for current site) */
if(hit->Sig->sn != prevsn)
nsites++;
score+= hit->Score;
nhits++;
ajStrAssignS(&prev_ligand, hit->Sig->Ligid);
prevsn = hit->Sig->sn;
}
/* Process last hit */
if(nhits)
score /= nhits;
if(lighit)
{
lighit->ns = nsites;
lighit->np = nhits;
lighit->score = score;
ajStrAssignS(&lighit->ligid, prev_ligand);
ajListPushAppend(ret, lighit);
}
ajListSort(ret, sigscanlig_MatchinvScore);
ajListIterDel(&iter);
ajStrDel(&prev_ligand);
return ret;
}
static AjBool sigscanlig_SignatureAlignWriteBlock(AjPFile outf,
AjPList hits)
/*
static AjBool sigscanlig_SignatureAlignWriteBlock(AjPFile outf,
AjPList siglist,
AjPList hits)
*/
{
/*
** A line of the alignment (including accession number, a space and the
** sequence) in the output file is 70 characters long. An index number is
** also printed after this 70 character field.
*/
ajint wid1 = 0; /*Temp. width of Accession Number */
ajint mwid1 = 0; /*
** Max. width of Accession Number or the string
** "Number".
** This is the field width the accession numbers
** will be printed into
*/
ajint mwid2 = 0; /* Width of region to print sequence into */
ajint len = 0; /* Temp. length of sequence */
ajint mlen = 0; /* Max. length of sequence */
const char *ptrp = NULL; /* Pointer to sequence string */
const char *ptrs = NULL; /* Pointer to alignment string */
ajint idx = 0; /* Start position for printing */
ajint niter = 0; /*
** No. iterations of loop for printing out
** sequence blocks
*/
ajint fwid1 = 70; /*
** Including accession number, a space, 7 characters
** for the first index number, and the sequence
*/
ajint fwid2 = 7; /* Field width for the first index number */
ajint num = 0; /* Index number for alignment */
ajint y = 0; /* Loop counter */
AjIList iter = NULL;
AjIList itersig = NULL;
EmbPHit hit = NULL;
ajint hitcnt=0; /* Counter for current hit */
AjPStr label = NULL;
/* Check args */
/* if(!outf || !hits || !siglist)
return ajFalse; */
if(!outf || !hits)
return ajFalse;
/* Cycle through hits to find longest width of accession number. */
len=0;
mlen=0;
wid1=0;
mwid1=0;
label = ajStrNew();
iter = ajListIterNew(hits);
while((hit = (EmbPHit) ajListIterGet(iter)))
{
if((wid1=MAJSTRGETLEN(hit->Sig->Ligid))>mwid1)
mwid1 = wid1;
if((len=MAJSTRGETLEN(hit->Seq))>mlen)
mlen = len;
}
ajListIterDel(&iter);
ajListIterDel(&itersig);
/* Assign field widths and number of iterations for printing. */
if((wid1 = strlen("SIGNATURE"))>mwid1)
mwid1 = wid1;
mwid1++; /* A space */
mwid1 += 8; /* 2 underscores + 2 integers in 3 char spacing each. */
mwid2 = fwid1-fwid2-mwid1;
niter = (ajint)ceil( ((double)mlen/(double)mwid2));
/* Print header info and SCOP classification records of signature */
ajFmtPrintF(outf,
"# DE Alignment of query sequence against library of "
"signatures\n");
/* Main loop for printing alignment. */
iter = ajListIterNew(hits);
while((hit = (EmbPHit) ajListIterGet(iter)))
{
/* Get pointer to sequence & alignment string. */
ptrp = ajStrGetPtr(hit->Seq);
ptrs = ajStrGetPtr(hit->Alg);
/* Print spacer */
ajFmtPrintF(outf, "# XX\n");
ajFmtPrintF(outf, "# ");
/* if((!sigscanlig_WriteFastaHit(outf, siglist, hits,
hitcnt, ajFalse)))
ajFatal("Bad args to sigscanlig_WriteFasta"); */
if((!sigscanlig_WriteFastaHit(outf, hits, hitcnt, ajFalse)))
ajFatal("Bad args to sigscanlig_WriteFasta");
ajFmtPrintF(outf, "\n# XX\n");
/* Loop for each protein in Hitlist. */
for(num=0, idx=0, y=0;y<niter;y++)
{
num+=mwid2;
ajFmtPrintS(&label, "%S_%d_%d",
hit->Sig->Ligid, hit->Sig->sn, hit->Sig->pn);
/* There is some of the sequence left to print. */
if(idx<MAJSTRGETLEN(hit->Seq))
{
ajFmtPrintF(outf,"%-*S%-*d%-*.*s %d\n",
mwid1, hit->Acc, fwid2,
(num-mwid2+1), mwid2, mwid2, ptrp+idx, num);
ajFmtPrintF(outf,"%-*S%-*c%-*.*s\n",
mwid1, label, fwid2, '-', mwid2,
mwid2, ptrs+idx);
}
/* Printed all the sequence already. */
else
{
ajFmtPrintF(outf,"%-*S%-*d%-*.*s %d\n",
mwid1, hit->Acc, fwid2,
(num-mwid2+1), mwid2, mwid2, ".", num);
ajFmtPrintF(outf,"%-*S%-*c%-*.*s\n",
mwid1, label, fwid2, '-', mwid2,
mwid2, "." );
}
idx += mwid2;
}
hitcnt++;
}
ajListIterDel(&iter);
ajListIterDel(&itersig);
ajStrDel(&label);
return ajTrue;
}
void ajResourceTrace(const AjPResource thys)
{
AjIList iter;
AjPStr tmpstr;
ajuint i;
AjPReslink reslink = NULL;
AjPResquery resqry = NULL;
AjPResterm resterm = NULL;
if(!thys)
{
ajDebug("ajResourceTrace NULL\n");
return;
}
ajDebug("\najResourceTrace\n");
ajDebug(" Id: %S\n", thys->Id);
ajDebug(" Acc: %S\n", thys->Acc);
ajDebug(" Name: %S\n", thys->Name);
ajDebug(" Desc: %S\n", thys->Desc);
ajDebug(" Url: %S\n", thys->Url);
ajDebug(" Idalt: %Lu\n", ajListGetLength(thys->Idalt));
if(ajListGetLength(thys->Idalt))
{
i=0;
iter = ajListIterNewread(thys->Idalt);
while(!ajListIterDone(iter))
{
tmpstr = ajListIterGet(iter);
ajDebug("%15d: %S\n", ++i, tmpstr);
}
ajListIterDel(&iter);
}
ajDebug(" Cat: %Lu\n", ajListGetLength(thys->Cat));
if(ajListGetLength(thys->Cat))
{
i = 0;
iter = ajListIterNewread(thys->Cat);
while(!ajListIterDone(iter))
{
tmpstr = ajListIterGet(iter);
ajDebug("%15d: %S\n", ++i, tmpstr);
}
ajListIterDel(&iter);
}
ajDebug(" Taxon: %Lu\n", ajListGetLength(thys->Taxon));
if(ajListGetLength(thys->Taxon))
{
i = 0;
iter = ajListIterNewread(thys->Taxon);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, resterm->Id, resterm->Name);
}
ajListIterDel(&iter);
}
ajDebug(" Edamtpc: %Lu\n", ajListGetLength(thys->Edamtpc));
if(ajListGetLength(thys->Edamtpc))
{
i = 0;
iter = ajListIterNewread(thys->Edamtpc);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, resterm->Id, resterm->Name);
}
ajListIterDel(&iter);
}
ajDebug(" Edamdat: %Lu\n", ajListGetLength(thys->Edamdat));
if(ajListGetLength(thys->Edamdat))
{
i = 0;
iter = ajListIterNewread(thys->Edamdat);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, resterm->Id, resterm->Name);
}
ajListIterDel(&iter);
}
ajDebug(" Edamid: %Lu\n", ajListGetLength(thys->Edamid));
if(ajListGetLength(thys->Edamid))
{
i = 0;
iter = ajListIterNewread(thys->Edamid);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, resterm->Id, resterm->Name);
}
ajListIterDel(&iter);
}
ajDebug(" Edamfmt: %Lu\n", ajListGetLength(thys->Edamfmt));
if(ajListGetLength(thys->Edamfmt))
{
i = 0;
iter = ajListIterNewread(thys->Edamfmt);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, resterm->Id, resterm->Name);
}
ajListIterDel(&iter);
}
ajDebug(" Xref: %Lu\n", ajListGetLength(thys->Xref));
if(ajListGetLength(thys->Xref))
{
i = 0;
iter = ajListIterNewread(thys->Xref);
while(!ajListIterDone(iter))
{
reslink = ajListIterGet(iter);
ajDebug("%15d: %S | %S\n", ++i, reslink->Source, reslink->Term);
}
ajListIterDel(&iter);
}
ajDebug(" Query: %Lu\n", ajListGetLength(thys->Query));
if(ajListGetLength(thys->Query))
{
i = 0;
iter = ajListIterNewread(thys->Query);
while(!ajListIterDone(iter))
{
resqry = ajListIterGet(iter);
ajDebug("%15d: %S | %S | %S | %S\n",
++i, resqry->Datatype, resqry->Format,
resqry->Term, resqry->Url);
}
ajListIterDel(&iter);
}
ajDebug(" Example: %Lu\n", ajListGetLength(thys->Example));
if(ajListGetLength(thys->Example))
{
i = 0;
iter = ajListIterNewread(thys->Example);
while(!ajListIterDone(iter))
{
tmpstr = ajListIterGet(iter);
ajDebug("%15d: %S\n", ++i, tmpstr);
}
ajListIterDel(&iter);
}
return;
}
AjBool ajResourceGetDbdata(const AjPResource resource, AjPQuery qry,
AjBool findformat(const AjPStr format,
ajint *iformat))
{
AjIList iter;
AjPResquery resqry = NULL;
ajint format;
AjBool ret = ajFalse;
if(!resource)
return ajFalse;
qry->InDrcat = ajTrue;
ajStrAssignC(&qry->DbType, ajNamQueryGetDatatypeC(qry));
ajDebug("ajResourceGetDbdata dbtype %S %d\n", qry->DbType, qry->DataType);
if(qry->DataType == AJDATATYPE_URL)
{
ajStrAssignC(&qry->Method, "urlonly");
qry->QueryType = AJQUERY_ENTRY;
qry->HasAcc = ajFalse;
iter = ajListIterNewread(resource->Query);
while(!ajListIterDone(iter))
{
resqry = ajListIterGet(iter);
ajDebug("ajResourceGetDbdata test fmt: '%S' edam: '%S'\n",
resqry->Format, resqry->FormatTerm);
if(ajStrMatchC(resqry->FormatTerm, "2331"))
{
ajDebug(" OK fmt: '%S' edam: '%S' url '%S'\n",
resqry->Format, resqry->FormatTerm, resqry->Url);
ajStrAssignS(&qry->Formatstr, resqry->FormatTerm);
ajStrAssignS(&qry->DbUrl, resqry->Url);
ret = ajTrue;
}
}
ajListIterDel(&iter);
}
else
{
ajStrAssignC(&qry->Method, "url");
qry->QueryType = AJQUERY_ENTRY;
qry->HasAcc = ajFalse;
iter = ajListIterNewread(resource->Query);
while(!ajListIterDone(iter))
{
resqry = ajListIterGet(iter);
ajDebug("ajResourceGetDbdata test fmt: '%S' edam: '%S'\n",
resqry->Format, resqry->FormatTerm);
if(findformat(resqry->Format, &format))
{
ajDebug(" OK fmt: '%S' url '%S'\n",
resqry->Format, resqry->Url);
ajStrAssignS(&qry->Formatstr, resqry->Format);
ajStrAssignS(&qry->DbUrl, resqry->Url);
ret = ajTrue;
}
if(ajStrGetLen(resqry->FormatTerm) &&
findformat(resqry->FormatTerm, &format))
{
ajDebug(" OK edam: '%S' url '%S'\n",
resqry->FormatTerm, resqry->Url);
ajStrAssignS(&qry->Formatstr, resqry->FormatTerm);
ajStrAssignS(&qry->DbUrl, resqry->Url);
ret = ajTrue;
}
}
ajListIterDel(&iter);
}
return ret;
}
void ajResourceDel(AjPResource *Presource)
{
AjPResource thys;
AjPReslink reslink;
AjPResquery resqry;
AjPResterm resterm;
AjIList iter;
if(!Presource) return;
if(!(*Presource)) return;
thys = *Presource;
ajStrDel(&thys->Id);
ajListstrFreeData(&thys->Idalt);
ajStrDel(&thys->Acc);
ajStrDel(&thys->Name);
ajStrDel(&thys->Desc);
ajStrDel(&thys->Url);
ajStrDel(&thys->Urllink);
ajStrDel(&thys->Urlrest);
ajStrDel(&thys->Urlsoap);
ajListstrFreeData(&thys->Cat);
iter = ajListIterNewread(thys->Taxon);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajRestermDel(&resterm);
}
ajListIterDel(&iter);
ajListFree(&thys->Taxon);
iter = ajListIterNewread(thys->Edamdat);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajRestermDel(&resterm);
}
ajListIterDel(&iter);
ajListFree(&thys->Edamdat);
iter = ajListIterNewread(thys->Edamfmt);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajRestermDel(&resterm);
}
ajListIterDel(&iter);
ajListFree(&thys->Edamfmt);
iter = ajListIterNewread(thys->Edamid);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajRestermDel(&resterm);
}
ajListIterDel(&iter);
ajListFree(&thys->Edamid);
iter = ajListIterNewread(thys->Edamtpc);
while(!ajListIterDone(iter))
{
resterm = ajListIterGet(iter);
ajRestermDel(&resterm);
}
ajListIterDel(&iter);
ajListFree(&thys->Edamtpc);
iter = ajListIterNewread(thys->Xref);
while(!ajListIterDone(iter))
{
reslink = ajListIterGet(iter);
ajReslinkDel(&reslink);
}
ajListIterDel(&iter);
ajListFree(&thys->Xref);
iter = ajListIterNewread(thys->Query);
while(!ajListIterDone(iter))
{
resqry = ajListIterGet(iter);
ajResqueryDel(&resqry);
}
ajListIterDel(&iter);
ajListFree(&thys->Query);
ajListstrFreeData(&thys->Example);
ajStrDel(&thys->Db);
ajStrDel(&thys->Setdb);
ajStrDel(&thys->Full);
ajStrDel(&thys->Qry);
ajStrDel(&thys->Formatstr);
ajStrDel(&thys->Filename);
ajStrDel(&thys->TextPtr);
AJFREE(*Presource);
*Presource = NULL;
return;
}
static void remap_NoCutList(AjPFile outfile, const AjPTable hittable,
AjBool html, const AjPStr enzymes, AjBool blunt,
AjBool sticky, ajuint sitelen, AjBool commercial,
AjBool ambiguity, AjBool limit,
const AjPTable retable)
{
/* for iterating over hittable */
PValue value;
void **keyarray = NULL; /* array for table */
void **valarray = NULL; /* array for table */
ajint i;
/* list of enzymes that cut */
AjPList cutlist;
AjIList citer; /* iterator for cutlist */
AjPStr cutname = NULL;
AjBool found;
/* for parsing value->iso string */
AjPStrTok tok;
char tokens[] = " ,";
AjPStr code = NULL;
const char *p;
/* for reading in enzymes names */
AjPFile enzfile = NULL;
AjPStr *ea;
ajint ne; /* number of enzymes */
AjBool isall = ajTrue;
/* list of enzymes that don't cut */
AjPList nocutlist;
AjIList niter; /* iterator for nocutlist */
AjPStr nocutname = NULL;
/* count of rejected enzymes not matching criteria */
ajint rejected_count = 0;
EmbPPatRestrict enz;
/* for renaming preferred isoschizomers */
AjPList newlist;
/*
**
** Make a list of enzymes('cutlist') that hit
** including the isoschizomer names
**
*/
ajDebug("Make a list of all enzymes that cut\n");
cutlist = ajListstrNew();
nocutlist = ajListstrNew();
ajTableToarrayKeysValues(hittable, &keyarray, &valarray);
for(i = 0; keyarray[i]; i++)
{
value = (PValue) valarray[i];
cutname = ajStrNew();
ajStrAssignRef(&cutname, keyarray[i]);
ajListstrPushAppend(cutlist, cutname);
/* Add to cutlist all isoschizomers of enzymes that cut */
ajDebug("Add to cutlist all isoschizomers of enzymes that cut\n");
/* start token to parse isoschizomers names */
tok = ajStrTokenNewC(value->iso, tokens);
while(ajStrTokenNextParseC(&tok, tokens, &code))
{
cutname = ajStrNew();
ajStrAssignS(&cutname, code);
ajListstrPushAppend(cutlist, cutname);
}
ajStrTokenDel(&tok);
}
ajStrDel(&code);
AJFREE(keyarray);
AJFREE(valarray);
/*
** Read in list of enzymes ('nocutlist') - either all or
** the input enzyme list.
** Exclude those that don't match the selection criteria - count these.
*/
ajDebug("Read in a list of all input enzyme names\n");
ne = 0;
if(!enzymes)
isall = ajTrue;
else
{
/* get input list of enzymes into ea[] */
ne = ajArrCommaList(enzymes, &ea);
if(ajStrMatchCaseC(ea[0], "all"))
isall = ajTrue;
else
{
isall = ajFalse;
for(i=0; i<ne; ++i)
ajStrRemoveWhite(&ea[i]);
}
}
enzfile = ajDatafileNewInNameC(ENZDATA);
/* push all enzyme names without the required criteria onto nocutlist */
enz = embPatRestrictNew();
while(!ajFileIsEof(enzfile))
{
if(!embPatRestrictReadEntry(enz, enzfile))
continue;
/*
** If user entered explicit enzyme list, then check to see if
** this is one of that explicit list
*/
if(!isall)
{
found = AJFALSE;
for(i=0; i<ne; ++i)
if(ajStrMatchCaseS(ea[i], enz->cod))
{
found = AJTRUE;
break;
}
if(!found) /* not in the explicit list */
continue;
ajDebug("RE %S is in the input explicit list of REs\n", enz->cod);
}
/* ignore ncuts==0 as they are unknown */
if(!enz->ncuts)
{
/* number of cut positions */
ajDebug("RE %S has an unknown number of cut positions\n",
enz->cod);
continue;
}
ajDebug("RE %S has a known number of cut sites\n", enz->cod);
if(enz->len < sitelen)
{
/* recognition site length */
ajDebug("RE %S does not have a long enough recognition site\n",
enz->cod);
rejected_count++;
continue;
}
if(!blunt && enz->blunt)
{
/* blunt/sticky */
ajDebug("RE %S is blunt\n", enz->cod);
rejected_count++;
continue;
}
if(!sticky && !enz->blunt)
{
/* blunt/sticky */
ajDebug("RE %S is sticky\n", enz->cod);
rejected_count++;
continue;
}
/* commercially available enzymes have uppercase patterns */
p = ajStrGetPtr(enz->pat);
/*
** The -commercial qualifier is only used if we are searching
** through 'all' of the REBASE database - if we have specified an
** explicit list of enzymes then they are searched for whether or
** not they are commercially available
*/
if((*p >= 'a' && *p <= 'z') && commercial && isall)
{
ajDebug("RE %S is not commercial\n", enz->cod);
rejected_count++;
continue;
}
if(!ambiguity && remap_Ambiguous(enz->pat)) {
ajDebug("RE %S is ambiguous\n", enz->cod);
rejected_count++;
continue;
}
ajDebug("RE %S matches all required criteria\n", enz->cod);
code = ajStrNew();
ajStrAssignS(&code, enz->cod);
ajListstrPushAppend(nocutlist, code);
}
embPatRestrictDel(&enz);
ajFileClose(&enzfile);
for(i=0; i<ne; ++i)
if(ea[i])
ajStrDel(&ea[i]);
if(ne)
AJFREE(ea);
/*
** Change names of enzymes in the non-cutter list
** to that of preferred (prototype)
** enzyme name so that the isoschizomers of cutters
** will be removed from the
** non-cutter list in the next bit.
** Remove duplicate prototype names.
*/
if(limit)
{
newlist = ajListstrNew();
remap_RenamePreferred(nocutlist, retable, newlist);
ajListstrFreeData(&nocutlist);
nocutlist = newlist;
ajListSortUnique(nocutlist, remap_cmpcase, remap_strdel);
}
/*
** Iterate through the list of input enzymes removing those that are in
** the cutlist.
*/
ajDebug("Remove from the nocutlist all enzymes and isoschizomers "
"that cut\n");
/*
** This steps down both lists at the same time, comparing names and
** iterating to the next name in whichever list whose name compares
** alphabetically before the other. Where a match is found, the
** nocutlist item is deleted.
*/
ajListSort(nocutlist, remap_cmpcase);
ajListSort(cutlist, remap_cmpcase);
citer = ajListIterNewread(cutlist);
niter = ajListIterNew(nocutlist);
/*
while((cutname = (AjPStr)ajListIterGet(citer)) != NULL)
ajDebug("dbg cutname = %S\n", cutname);
*/
nocutname = (AjPStr)ajListIterGet(niter);
cutname = (AjPStr)ajListIterGet(citer);
ajDebug("initial cutname, nocutname: '%S' '%S'\n", cutname, nocutname);
while(nocutname != NULL && cutname != NULL)
{
i = ajStrCmpCaseS(cutname, nocutname);
ajDebug("compare cutname, nocutname: %S %S ", cutname, nocutname);
ajDebug("ajStrCmpCase=%d\n", i);
if(i == 0)
{
/* match - so remove from nocutlist */
ajDebug("ajListstrRemove %S\n", nocutname);
ajListstrIterRemove(niter);
nocutname = (AjPStr)ajListIterGet(niter);
/*
** Don't increment the cutname list pointer here
** - there may be more than one entry in the nocutname
** list with the same name because we have converted
** isoschizomers to their preferred name
*/
/* cutname = (AjPStr)ajListIterGet(citer); */
}
else if(i == -1)
/* cutlist name sorts before nocutlist name */
cutname = (AjPStr)ajListIterGet(citer);
else if(i == 1)
/* nocutlist name sorts before cutlist name */
nocutname = (AjPStr)ajListIterGet(niter);
}
ajListIterDel(&citer);
ajListIterDel(&niter);
ajListstrFreeData(&cutlist);
/* Print the resulting list of those that do not cut*/
ajDebug("Print out the list\n");
/* print the title */
if(html)
ajFmtPrintF(outfile, "<H2>");
ajFmtPrintF(outfile, "\n\n# Enzymes that do not cut\n\n");
if(html)
ajFmtPrintF(outfile, "</H2>\n");
if(html)
ajFmtPrintF(outfile, "<PRE>");
/* ajListSort(nocutlist, ajStrVcmp);*/
niter = ajListIterNewread(nocutlist);
i = 0;
while((nocutname = (AjPStr)ajListIterGet(niter)) != NULL)
{
ajFmtPrintF(outfile, "%-10S", nocutname);
/* new line after every 7 names printed */
if(i++ == 7)
{
ajFmtPrintF(outfile, "\n");
i = 0;
}
}
ajListIterDel(&niter);
/* end the output */
ajFmtPrintF(outfile, "\n");
if(html) {ajFmtPrintF(outfile, "</PRE>\n");}
/*
** Print the count of rejected enzymes
** N.B. This is the count of ALL rejected enzymes including all
** isoschizomers
*/
if(html)
ajFmtPrintF(outfile, "<H2>");
ajFmtPrintF(outfile,
"\n\n# No. of cutting enzymes which do not match the\n"
"# SITELEN, BLUNT, STICKY, COMMERCIAL, AMBIGUOUS criteria\n\n");
if(html)
ajFmtPrintF(outfile, "</H2>\n");
ajFmtPrintF(outfile, "%d\n", rejected_count);
ajDebug("Tidy up\n");
ajListstrFreeData(&nocutlist);
ajListstrFreeData(&cutlist);
return;
}
int main(int argc, char **argv)
{
AjPList sigin = NULL; /* Signature input file names. */
AjPStr signame = NULL; /* Name of signature file. */
AjPFile sigf = NULL; /* Signature input file. */
EmbPSignature sig = NULL; /* Signature. */
AjPList siglist = NULL; /* List of signatures. */
AjIList sigiter = NULL; /* Iterator for siglist. */
AjBool sigok = ajFalse; /* True if signature processed ok. */
EmbPHit hit = NULL; /* Hit to store signature-sequence match. */
AjPList hits = NULL; /* List of hits */
AjPList ligands = NULL; /* List of top-scoring ligands. */
AjPSeqall database=NULL; /* Protein sequences to match signature
against. */
AjPSeq seq = NULL; /* Current sequence. */
AjPMatrixf sub =NULL; /* Residue substitution matrix. */
float gapo =0.0; /* Gap insertion penalty. */
float gape =0.0; /* Gap extension penalty. */
AjPStr nterm=NULL; /* Holds N-terminal matching options from
acd. */
ajint ntermi=0; /* N-terminal option as int. */
AjPFile hitsf =NULL; /* Hits output file.
sequence matches. */
AjPDirout hitsdir=NULL; /* Directory of hits files (output). */
AjPFile alignf =NULL; /* Alignment output file. */
AjPDirout aligndir=NULL; /* Directory of alignment files (output). */
AjPFile resultsf =NULL; /* Results file (output). */
AjPDirout resultsdir=NULL; /* Directory of results files (output). */
AjPStr mode = NULL; /* Mode, 1: Patch score mode, 2:
Site score mode. */
ajint modei = 0; /* Selected mode as integer. */
SigPLighit lighit = NULL;
embInitPV("sigscanlig", argc, argv, "SIGNATURE",VERSION);
/* GET VALUES FROM ACD */
sigin = ajAcdGetDirlist("siginfilesdir");
database = ajAcdGetSeqall("dbseqall");
sub = ajAcdGetMatrixf("sub");
gapo = ajAcdGetFloat("gapo");
gape = ajAcdGetFloat("gape");
nterm = ajAcdGetListSingle("nterm");
hitsdir = ajAcdGetOutdir("hitsoutdir");
aligndir = ajAcdGetOutdir("alignoutdir");
resultsdir = ajAcdGetOutdir("resultsoutdir");
mode = ajAcdGetListSingle("mode");
/*Assign N-terminal matching option etc. */
ajFmtScanS(nterm, "%d", &ntermi);
modei = (ajint) ajStrGetCharFirst(mode)-48;
/* READ & PROCESS SIGNATURES */
siglist = ajListNew();
while(ajListPop(sigin, (void **) &signame))
{
/* Read signature files, compile signatures and populate list. */
sigok = ajFalse;
if((sigf = ajFileNewInNameS(signame)))
if((sig = embSignatureReadNew(sigf)))
if(embSignatureCompile(&sig, gapo, gape, sub))
{
sigok=ajTrue;
ajListPushAppend(siglist, sig);
/*
ajFmtPrint("Id: %S\nDomid: %S\nLigid: %S\nns: %d\n"
"sn: %d\nnp: %d\npn: %d\nminpatch: %d\n"
"maxgap: %d\n",
sig->Id, sig->Domid, sig->Ligid, sig->ns,
sig->sn, sig->np, sig->pn, sig->minpatch,
sig->maxgap); */
}
if(!sigok)
{
ajWarn("Could not process %S", signame);
embSignatureDel(&sig);
ajFileClose(&sigf);
ajStrDel(&signame);
continue;
}
ajFileClose(&sigf);
ajStrDel(&signame);
}
ajListFree(&sigin);
/* ALIGN EACH QUERY SEQUENCE TO LIST OF SIGNATURE */
while(ajSeqallNext(database, &seq))
{
/* Do sequence-signature alignment and save results */
hits = ajListNew();
sigiter = ajListIterNew(siglist);
while((sig = (EmbPSignature) ajListIterGet(sigiter)))
{
if(embSignatureAlignSeq(sig, seq, &hit, ntermi))
{
hit->Sig = sig;
ajListPushAppend(hits, hit);
hit=NULL; /* To force reallocation by embSignatureAlignSeq */
}
/* There has to be a hit for each signature for correct
generation of the LHF by sigscanlig_WriteFasta. So push
an empty hit if necessary. 'hit'=NULL forces
reallocation by embSignatureAlignSeq. */
/*
else
{
hit = embHitNew();
ajListPushAppend(hits, hit);
hit=NULL;
}
*/
}
ajListIterDel(&sigiter);
/* Rank-order the list of hits by score */
ajListSort(hits, embMatchinvScore);
/* Write ligand hits & alignment files (output) */
hitsf = ajFileNewOutNameDirS(ajSeqGetNameS(seq), hitsdir);
alignf = ajFileNewOutNameDirS(ajSeqGetNameS(seq), aligndir);
resultsf = ajFileNewOutNameDirS(ajSeqGetNameS(seq), resultsdir);
/* if((!sigscanlig_WriteFasta(hitsf, siglist, hits)))
ajFatal("Bad args to sigscanlig_WriteFasta"); */
if((!sigscanlig_WriteFasta(hitsf, hits)))
ajFatal("Bad args to sigscanlig_WriteFasta");
if((!sigscanlig_SignatureAlignWriteBlock(alignf, hits)))
ajFatal("Bad args to sigscanlig_SignatureAlignWriteBlock");
/* if((!sigscanlig_SignatureAlignWriteBlock(alignf, siglist, hits)))
ajFatal("Bad args to sigscanlig_SignatureAlignWriteBlock"); */
/* Sort list of hits by ligand type and site number.
Process list of ligands and print out. */
ajListSortTwo(hits, embMatchLigid, embMatchSN);
if(modei==1)
ligands = sigscanlig_score_ligands_patch(hits);
else if(modei==2)
ligands = sigscanlig_score_ligands_site(hits);
else
ajFatal("Unrecognised mode");
sigscanlig_WriteResults(ligands, resultsf);
ajFileClose(&hitsf);
ajFileClose(&alignf);
ajFileClose(&resultsf);
/* Memory management */
while(ajListPop(hits, (void **) &hit))
embHitDel(&hit);
ajListFree(&hits);
while(ajListPop(ligands, (void **) &lighit))
sigscanlig_LigHitDel(&lighit);
ajListFree(&ligands);
}
/* MEMORY MANAGEMENT */
while(ajListPop(siglist, (void **) &sig))
embSignatureDel(&sig);
ajListFree(&siglist);
ajSeqallDel(&database);
ajMatrixfDel(&sub);
ajStrDel(&nterm);
ajDiroutDel(&hitsdir);
ajDiroutDel(&aligndir);
ajDiroutDel(&resultsdir);
ajStrDel(&mode);
embExit();
return 0;
}
int main(int argc, char **argv)
{
AjPList list = NULL;
AjPSeq seq;
AjPSeq seq2;
AjPStr aa0str = 0;
AjPStr aa1str = 0;
const char *s1;
const char *s2;
char *strret = NULL;
ajuint i;
ajuint j;
ajuint k;
ajint l;
ajint abovethresh;
ajint total;
ajint starti = 0;
ajint startj = 0;
ajint windowsize;
float thresh;
AjPGraph graph = NULL;
AjPGraph xygraph = NULL;
float flen1;
float flen2;
ajuint len1;
ajuint len2;
AjPTime ajtime = NULL;
time_t tim;
AjBool boxit=AJTRUE;
/* Different ticks as they need to be different for x and y due to
length of string being important on x */
ajuint acceptableticksx[]=
{
1,10,50,100,500,1000,1500,10000,
500000,1000000,5000000
};
ajuint acceptableticks[]=
{
1,10,50,100,200,500,1000,2000,5000,10000,15000,
500000,1000000,5000000
};
ajint numbofticks = 10;
float xmargin;
float ymargin;
float ticklen;
float tickgap;
float onefifth;
float k2;
float max;
char ptr[10];
AjPMatrix matrix = NULL;
ajint** sub;
AjPSeqCvt cvt;
AjPStr subt = NULL;
ajint b1;
ajint b2;
ajint e1;
ajint e2;
AjPStr se1;
AjPStr se2;
ajint ithresh;
AjBool stretch;
PPoint ppt = NULL;
float xa[1];
float ya[1];
AjPGraphdata gdata=NULL;
AjPStr tit = NULL;
AjIList iter = NULL;
float x1 = 0.;
float x2 = 0.;
float y1 = 0.;
float y2 = 0.;
ajuint tui;
se1 = ajStrNew();
se2 = ajStrNew();
embInit("dotmatcher", argc, argv);
seq = ajAcdGetSeq("asequence");
seq2 = ajAcdGetSeq("bsequence");
stretch = ajAcdGetToggle("stretch");
graph = ajAcdGetGraph("graph");
xygraph = ajAcdGetGraphxy("xygraph");
windowsize = ajAcdGetInt("windowsize");
ithresh = ajAcdGetInt("threshold");
matrix = ajAcdGetMatrix("matrixfile");
sub = ajMatrixGetMatrix(matrix);
cvt = ajMatrixGetCvt(matrix);
thresh = (float)ithresh;
ajtime = ajTimeNew();
tim = time(0);
ajTimeSetLocal(ajtime, tim);
b1 = ajSeqGetBegin(seq);
b2 = ajSeqGetBegin(seq2);
e1 = ajSeqGetEnd(seq);
e2 = ajSeqGetEnd(seq2);
len1 = ajSeqGetLen(seq);
len2 = ajSeqGetLen(seq2);
tui = ajSeqGetLen(seq);
flen1 = (float) tui;
tui = ajSeqGetLen(seq2);
flen2 = (float) tui;
ajStrAssignSubC(&se1,ajSeqGetSeqC(seq),b1-1,e1-1);
ajStrAssignSubC(&se2,ajSeqGetSeqC(seq2),b2-1,e2-1);
ajSeqAssignSeqS(seq,se1);
ajSeqAssignSeqS(seq2,se2);
s1 = ajStrGetPtr(ajSeqGetSeqS(seq));
s2 = ajStrGetPtr(ajSeqGetSeqS(seq2));
aa0str = ajStrNewRes(1+len1); /* length plus trailing blank */
aa1str = ajStrNewRes(1+len2);
list = ajListNew();
for(i=0;i<len1;i++)
ajStrAppendK(&aa0str,(char)ajSeqcvtGetCodeK(cvt, *s1++));
for(i=0;i<len2;i++)
ajStrAppendK(&aa1str,(char)ajSeqcvtGetCodeK(cvt, *s2++));
max = (float)len1;
if(len2 > max)
max = (float) len2;
xmargin = ymargin = max *(float)0.15;
ticklen = xmargin*(float)0.1;
onefifth = xmargin*(float)0.2;
subt = ajStrNewC((strret=
ajFmtString("(windowsize = %d, threshold = %3.2f %D)",
windowsize,thresh,ajtime)));
if(!stretch)
{
if( ajStrGetLen(ajGraphGetSubtitleS(graph)) <=1)
ajGraphSetSubtitleS(graph,subt);
ajGraphOpenWin(graph, (float)0.0-ymargin,(max*(float)1.35)+ymargin,
(float)0.0-xmargin,(float)max+xmargin);
ajGraphicsDrawposTextAtmid(flen1*(float)0.5,
(float)0.0-(xmargin/(float)2.0),
ajGraphGetXlabelC(graph));
ajGraphicsDrawposTextAtlineJustify((float)0.0-(xmargin*(float)0.75),
flen2*(float)0.5,
(float)0.0-(xmargin*(float)0.75),flen1,
ajGraphGetYlabelC(graph),0.5);
ajGraphicsSetCharscale(0.5);
}
s1= ajStrGetPtr(aa0str);
s2 = ajStrGetPtr(aa1str);
for(j=0; (ajint)j < (ajint)len2-windowsize;j++)
{
i =0;
total = 0;
abovethresh =0;
k = j;
for(l=0;l<windowsize;l++)
total = total + sub[(ajint)s1[i++]][(ajint)s2[k++]];
if(total >= thresh)
{
abovethresh=1;
starti = i-windowsize;
startj = k-windowsize;
}
while(i < len1 && k < len2)
{
total = total - sub[(ajint)s1[i-windowsize]]
[(ajint)s2[k-windowsize]];
total = total + sub[(ajint)s1[i]][(ajint)s2[k]];
if(abovethresh)
{
if(total < thresh)
{
abovethresh = 0;
/* draw the line */
dotmatcher_pushpoint(&list,(float)starti,(float)startj,
(float)i-1,(float)k-1,stretch);
}
}
else if(total >= thresh)
{
starti = i-windowsize;
startj = k-windowsize;
abovethresh= 1;
}
i++;
k++;
}
if(abovethresh)
/* draw the line */
dotmatcher_pushpoint(&list,(float)starti,(float)startj,
(float)i-1,(float)k-1,
stretch);
}
for(i=0; (ajint)i < (ajint)len1-windowsize;i++)
{
j = 0;
total = 0;
abovethresh =0;
k = i;
for(l=0;l<windowsize;l++)
total = total + sub[(ajint)s1[k++]][(ajint)s2[j++]];
if(total >= thresh)
{
abovethresh=1;
starti = k-windowsize;
startj = j-windowsize;
}
while(k < len1 && j < len2)
{
total = total - sub[(ajint)s1[k-windowsize]]
[(ajint)s2[j-windowsize]];
total = total + sub[(ajint)s1[k]][(ajint)s2[j]];
if(abovethresh)
{
if(total < thresh)
{
abovethresh = 0;
/* draw the line */
dotmatcher_pushpoint(&list,(float)starti,(float)startj,
(float)k-1,(float)j-1,stretch);
}
}
else if(total >= thresh)
{
starti = k-windowsize;
startj = j-windowsize;
abovethresh= 1;
}
j++;
k++;
}
if(abovethresh)
/* draw the line */
dotmatcher_pushpoint(&list,(float)starti,(float)startj,
(float)k-1,(float)j-1,
stretch);
}
if(boxit && !stretch)
{
ajGraphicsDrawposRect(0.0,0.0,flen1, flen2);
i=0;
while(acceptableticksx[i]*numbofticks < len1)
i++;
if(i<=13)
tickgap = (float)acceptableticksx[i];
else
tickgap = (float)acceptableticksx[10];
ticklen = xmargin*(float)0.1;
onefifth = xmargin*(float)0.2;
if(len2/len1 > 10 )
{
/* if a lot smaller then just label start and end */
ajGraphicsDrawposLine((float)0.0,(float)0.0,(float)0.0,(float)0.0-ticklen);
sprintf(ptr,"%d",b1-1);
ajGraphicsDrawposTextAtmid((float)0.0,(float)0.0-(onefifth),ptr);
ajGraphicsDrawposLine(flen1,(float)0.0,
flen1,(float)0.0-ticklen);
sprintf(ptr,"%d",len1+b1-1);
ajGraphicsDrawposTextAtmid(flen1,(float)0.0-(onefifth),ptr);
}
else
for(k2=0.0;k2<len1;k2+=tickgap)
{
ajGraphicsDrawposLine(k2,(float)0.0,k2,(float)0.0-ticklen);
sprintf(ptr,"%d",(ajint)k2+b1-1);
ajGraphicsDrawposTextAtmid(k2,(float)0.0-(onefifth),ptr);
}
i = 0;
while(acceptableticks[i]*numbofticks < len2)
i++;
tickgap = (float)acceptableticks[i];
ticklen = ymargin*(float)0.01;
onefifth = ymargin*(float)0.02;
if(len1/len2 > 10 )
{
/* if a lot smaller then just label start and end */
ajGraphicsDrawposLine((float)0.0,(float)0.0,(float)0.0-ticklen,(float)0.0);
sprintf(ptr,"%d",b2-1);
ajGraphicsDrawposTextAtend((float)0.0-(onefifth),(float)0.0,ptr);
ajGraphicsDrawposLine((float)0.0,flen2,(float)0.0-ticklen,
flen2);
sprintf(ptr,"%d",len2+b2-1);
ajGraphicsDrawposTextAtend((float)0.0-(onefifth),flen2,ptr);
}
else
for(k2=0.0;k2<len2;k2+=tickgap)
{
ajGraphicsDrawposLine((float)0.0,k2,(float)0.0-ticklen,k2);
sprintf(ptr,"%d",(ajint)k2+b2-1);
ajGraphicsDrawposTextAtend((float)0.0-(onefifth),k2,ptr);
}
}
if(!stretch)
ajGraphicsClose();
else /* the xy graph for -stretch */
{
tit = ajStrNew();
ajFmtPrintS(&tit,"%S",ajGraphGetTitleS(xygraph));
gdata = ajGraphdataNewI(1);
xa[0] = (float)b1;
ya[0] = (float)b2;
ajGraphSetTitleC(xygraph,ajStrGetPtr(tit));
ajGraphSetXlabelC(xygraph,ajSeqGetNameC(seq));
ajGraphSetYlabelC(xygraph,ajSeqGetNameC(seq2));
ajGraphdataSetTypeC(gdata,"2D Plot Float");
ajGraphdataSetTitleS(gdata,subt);
ajGraphdataSetMinmax(gdata,(float)b1,(float)e1,(float)b2,
(float)e2);
ajGraphdataSetTruescale(gdata,(float)b1,(float)e1,(float)b2,
(float)e2);
ajGraphxySetXstartF(xygraph,(float)b1);
ajGraphxySetXendF(xygraph,(float)e1);
ajGraphxySetYstartF(xygraph,(float)b2);
ajGraphxySetYendF(xygraph,(float)e2);
ajGraphxySetXrangeII(xygraph,b1,e1);
ajGraphxySetYrangeII(xygraph,b2,e2);
if(list)
{
iter = ajListIterNewread(list);
while((ppt = ajListIterGet(iter)))
{
x1 = ppt->x1+b1-1;
y1 = ppt->y1+b2-1;
x2 = ppt->x2+b1-1;
y2 = ppt->y2+b2-1;
ajGraphAddLine(xygraph,x1,y1,x2,y2,0);
AJFREE(ppt);
}
ajListIterDel(&iter);
}
ajGraphdataAddXY(gdata,xa,ya);
ajGraphDataReplace(xygraph,gdata);
ajGraphxyDisplay(xygraph,ajFalse);
ajGraphicsClose();
ajStrDel(&tit);
}
ajListFree(&list);
ajSeqDel(&seq);
ajSeqDel(&seq2);
ajGraphxyDel(&graph);
ajGraphxyDel(&xygraph);
ajMatrixDel(&matrix);
ajTimeDel(&ajtime);
/* deallocate memory */
ajStrDel(&aa0str);
ajStrDel(&aa1str);
ajStrDel(&se1);
ajStrDel(&se2);
ajStrDel(&subt);
AJFREE(strret); /* created withing ajFmtString */
embExit();
return 0;
}
