int main(int argc, char **argv)
{
/* Variable Declarations */
AjPStr code = NULL;
AjPFile mfptr = NULL;
AjPFile wfptr = NULL;
AjPFile outf = NULL;
EmbPPropMolwt *mwdata;
EmbPPropAmino *aadata;
float *dhstat = NULL;
char code1;
AjPStr code3 = NULL;
ajint idx = 0;
ajuint i;
ajuint iend;
AjPStr propstr = NULL;
float charge;
char csign;
/* ACD File Processing */
embInit("inforesidue", argc, argv);
code = ajAcdGetString("code");
mfptr = ajAcdGetDatafile("aadata");
wfptr = ajAcdGetDatafile("mwdata");
outf = ajAcdGetOutfile("outfile");
aadata = embPropEaminoRead(mfptr);
mwdata = embPropEmolwtRead(wfptr);
if(!embReadAminoDataFloatC(DAYHOFF_FILE,&dhstat,(float)0.001))
ajFatal("Set the EMBOSS_DATA environment variable");
/* Application logic */
ajStrFmtUpper(&code);
iend = ajStrGetLen(code);
ajFmtPrintF(outf, "%-4s %-5s %-20s %6s %9s %-30s %s\n",
"Code", "Short", "Mnemonic",
"Charge", "MolWt",
"Properties", "Ambiguity");
for(i=0; i<iend; i++)
{
code1=ajStrGetCharPos(code,i);
if(ajResidueExistsChar(code1))
{
idx = ajBasecodeToInt(code1);
ajResidueToTriplet(code1, &code3);
ajStrFmtTitle(&code3);
if(!embPropGetProperties(aadata[idx], &propstr))
ajStrAssignC(&propstr, "(none)");
charge = embPropGetCharge(aadata[idx]);
if(charge > 0.0)
csign = '+';
else if(charge < 0.0)
csign = '-';
else
csign = ' ';
ajFmtPrintF(outf, "%-4c %-5S %-20S %3c%3.1f %9.4f %-30S %S\n",
code1, code3, ajResidueGetMnemonic(code1),
csign, fabs(charge),
embPropMolwtGetMolwt(mwdata[idx]),
propstr, ajResidueGetCodes(code1));
}
else
{
ajFmtPrintF(outf, "%-4c %-5s %-20s %6s %9s %-30s %s\n",
code1, ".", "invalid", ".", ".", ".", ".");
}
}
/* Memory management and exit */
ajStrDel(&code);
ajStrDel(&code3);
ajStrDel(&propstr);
ajFileClose(&outf);
ajFileClose(&mfptr);
ajFileClose(&wfptr);
ajFileClose(&outf);
embPropAminoDel(&aadata);
embPropMolwtDel(&mwdata);
AJFREE(dhstat);
embExit();
return 0;
}
int main(int argc, char **argv)
{
AjPSeqall seqall;
AjPSeq a;
AjPStr substr;
AjPStr rname;
ajint be;
ajint en;
ajint len;
AjBool unfavoured;
AjBool overlap;
AjBool allpartials;
AjPStr menu;
AjPStr rag;
ajint n = 0;
ajint r = 0;
AjPFile outf = NULL;
AjPReport report = NULL;
AjPFeattable TabRpt = NULL;
AjPStr tmpStr = NULL;
AjPList l;
AjPList pa;
AjPFile mfptr = NULL;
AjBool nterm = ajFalse;
AjBool cterm = ajFalse;
AjBool dorag = ajFalse;
ajint ncomp;
ajint npart;
EmbPPropMolwt *mwdata = NULL;
AjBool mono;
embInit("digest", argc, argv);
seqall = ajAcdGetSeqall("seqall");
menu = ajAcdGetListSingle("menu");
dorag = ajAcdGetBoolean("ragging");
rag = ajAcdGetListSingle("termini");
unfavoured = ajAcdGetBoolean("unfavoured");
overlap = ajAcdGetBoolean("overlap");
allpartials = ajAcdGetBoolean("allpartials");
report = ajAcdGetReport("outfile");
mfptr = ajAcdGetDatafile("mwdata");
mono = ajAcdGetBoolean("mono");
/* obsolete. Can be uncommented in acd file and here to reuse */
/* outf = ajAcdGetOutfile("originalfile"); */
ajStrToInt(menu, &n);
--n;
ajStrToInt(rag, &r);
if(r==2 || r==4)
nterm = ajTrue;
if(r==3 || r==4)
cterm = ajTrue;
mwdata = embPropEmolwtRead(mfptr);
while(ajSeqallNext(seqall, &a))
{
substr = ajStrNew();
be = ajSeqGetBegin(a);
en = ajSeqGetEnd(a);
ajStrAssignSubC(&substr,ajSeqGetSeqC(a),be-1,en-1);
ajStrFmtUpper(&substr);
len = en-be+1;
l = ajListNew();
pa = ajListNew();
rname = ajStrNew();
TabRpt = ajFeattableNewSeq(a);
embPropCalcFragments(ajStrGetPtr(substr),n,&l,&pa,
unfavoured,overlap,
allpartials,&ncomp,&npart,&rname,
nterm, cterm, dorag, mwdata, mono);
if(outf)
ajFmtPrintF(outf,"DIGEST of %s from %d to %d Molwt=%10.3f\n\n",
ajSeqGetNameC(a),be,en,
embPropCalcMolwt(ajSeqGetSeqC(a),0,len-1,mwdata,mono));
if(!ncomp)
{
if(outf)
ajFmtPrintF(outf,
"Is not proteolytically digested using %s\n",
ajStrGetPtr(rname));
}
else
{
if(outf)
{
ajFmtPrintF(outf,"Complete digestion with %s "
"yields %d fragments:\n",
ajStrGetPtr(rname),ncomp);
digest_print_hits(l,outf,be,ajStrGetPtr(substr));
}
ajFmtPrintS(&tmpStr,
"Complete digestion with %S yields %d fragments",
rname,ncomp);
ajReportSetHeaderS(report, tmpStr);
digest_report_hits(TabRpt,l,be, ajStrGetPtr(substr));
ajReportWrite(report, TabRpt, a);
ajFeattableClear(TabRpt);
}
if(overlap && !allpartials && npart)
{
if(outf)
{
ajFmtPrintF(outf,
"\n\nPartial digest with %s yields %d extras.\n",
ajStrGetPtr(rname),npart);
ajFmtPrintF(outf,"Only overlapping partials shown:\n");
digest_print_hits(pa,outf,be,ajStrGetPtr(substr));
}
ajFmtPrintS(&tmpStr,
"\n\nPartial digest with %S yields %d extras.\n",
rname,npart);
ajFmtPrintAppS(&tmpStr,"Only overlapping partials shown:\n");
ajReportSetHeaderS(report, tmpStr);
digest_report_hits(TabRpt, pa,be,ajStrGetPtr(substr));
ajReportWrite(report, TabRpt, a);
ajFeattableClear(TabRpt);
}
if(allpartials && npart)
{
if(outf)
{
ajFmtPrintF(outf,
"\n\nPartial digest with %s yields %d extras.\n",
ajStrGetPtr(rname),npart);
ajFmtPrintF(outf,"All partials shown:\n");
digest_print_hits(pa,outf,be,ajStrGetPtr(substr));
}
ajFmtPrintS(&tmpStr,
"\n\nPartial digest with %S yields %d extras.\n",
rname,npart);
ajFmtPrintAppS(&tmpStr,"All partials shown:\n");
ajReportSetHeaderS(report, tmpStr);
digest_report_hits(TabRpt, pa,be, ajStrGetPtr(substr));
ajReportWrite(report, TabRpt, a);
ajFeattableClear(TabRpt);
}
}
embPropMolwtDel(&mwdata);
ajReportDel(&report);
ajFeattableDel(&TabRpt);
ajSeqDel(&a);
ajSeqallDel(&seqall);
ajStrDel(&rname);
ajStrDel(&substr);
ajListFree(&pa);
ajListFree(&l);
ajStrDel(&menu);
ajStrDel(&rag);
if(outf)
ajFileClose(&outf);
ajFileClose(&mfptr);
ajStrDel(&tmpStr);
embExit();
return 0;
}
