Exemplo n.º 1
0
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;
}
Exemplo n.º 2
0
int main(int argc, char **argv)
{
    ajint begin, end;
    AjPSeqall seqall;
    AjPSeq seq;
    EmbPShow ss;
    AjPFile outfile;
    AjPStr tablename;
    ajint table;
    AjPRange uppercase;
    AjPRange highlight;
    AjBool threeletter;
    AjBool numberseq;
    AjBool nameseq;
    ajint width;
    ajint length;
    ajint margin;
    AjBool description;
    ajint offset;
    AjBool html;
    AjPStr descriptionline;
    ajint orfminsize;
    AjPTrn trnTable;
    AjBool translation;
    AjBool reverse;
    AjBool cutlist;
    AjBool flat;
    EmbPMatMatch mm = NULL;

    AjPStr *framelist;
    AjBool frames[6];   /* frames to be translated 1 to 3, -1 to -3 */
	 
    /* stuff for tables and lists of enzymes and hits */
    ajint default_mincuts = 1;
    ajint default_maxcuts = 2000000000;
    AjPTable hittable; /* enzyme hits */

    /* stuff lifted from Alan's 'restrict.c' */
    AjPStr enzymes = NULL;
    ajint mincuts;
    ajint maxcuts;
    ajint sitelen;
    AjBool single;
    AjBool blunt;
    AjBool sticky;
    AjBool ambiguity;
    AjBool plasmid;
    AjBool commercial;
    AjBool limit;
    AjBool methyl;
    AjPFile enzfile  = NULL;
    AjPFile equfile  = NULL;
    AjPFile methfile = NULL;
    AjPTable retable = NULL;
    ajint hits;
    AjPList restrictlist = NULL;

    embInit("remap", argc, argv);

    seqall      = ajAcdGetSeqall("sequence");
    outfile     = ajAcdGetOutfile("outfile");
    tablename   = ajAcdGetListSingle("table");
    uppercase   = ajAcdGetRange("uppercase");
    highlight   = ajAcdGetRange("highlight");
    threeletter = ajAcdGetBoolean("threeletter");
    numberseq   = ajAcdGetBoolean("number");
    width       = ajAcdGetInt("width");
    length      = ajAcdGetInt("length");
    margin      = ajAcdGetInt("margin");
    nameseq     = ajAcdGetBoolean("name");
    description = ajAcdGetBoolean("description");
    offset      = ajAcdGetInt("offset");
    html        = ajAcdGetBoolean("html");
    orfminsize  = ajAcdGetInt("orfminsize");
    translation = ajAcdGetBoolean("translation");
    reverse     = ajAcdGetBoolean("reverse");
    cutlist     = ajAcdGetBoolean("cutlist");
    flat        = ajAcdGetBoolean("flatreformat");
    framelist   = ajAcdGetList("frame");
    
    /*  restriction enzyme stuff */
    mincuts    = ajAcdGetInt("mincuts");
    maxcuts    = ajAcdGetInt("maxcuts");
    sitelen    = ajAcdGetInt("sitelen");
    single     = ajAcdGetBoolean("single");
    blunt      = ajAcdGetBoolean("blunt");
    sticky     = ajAcdGetBoolean("sticky");
    ambiguity  = ajAcdGetBoolean("ambiguity");
    plasmid    = ajAcdGetBoolean("plasmid");
    commercial = ajAcdGetBoolean("commercial");
    limit      = ajAcdGetBoolean("limit");
    enzymes    = ajAcdGetString("enzymes");
    methfile   = ajAcdGetDatafile("mfile");
    methyl     = ajAcdGetBoolean("methylation");
    
    if(!blunt  && !sticky)
	ajFatal("Blunt/Sticky end cutters shouldn't both be disabled.");

    /* get the number of the genetic code used */
    ajStrToInt(tablename, &table);
    trnTable = ajTrnNewI(table);

    /* read the local file of enzymes names */
    remap_read_file_of_enzyme_names(&enzymes);

    /* get the frames to be translated */
    remap_GetFrames(framelist, frames);
	 
    while(ajSeqallNext(seqall, &seq))
    {
	/* get begin and end positions */
	begin = ajSeqGetBegin(seq)-1;
	end   = ajSeqGetEnd(seq)-1;

	/* do the name and description */
	if(nameseq)
	{
	    if(html)
		ajFmtPrintF(outfile, "<H2>%S</H2>\n",
				   ajSeqGetNameS(seq));
	    else
		ajFmtPrintF(outfile, "%S\n", ajSeqGetNameS(seq));
	}

	if(description)
	{
	    /*
	    **  wrap the description line at the width of the sequence
	    **  plus margin
	    */
	    if(html)
		ajFmtPrintF(outfile, "<H3>%S</H3>\n",
				   ajSeqGetDescS(seq));
	    else
	    {
		descriptionline = ajStrNew();
		ajStrAssignS(&descriptionline, ajSeqGetDescS(seq));
		ajStrFmtWrap(&descriptionline, width+margin);
		ajFmtPrintF(outfile, "%S\n", descriptionline);
		ajStrDel(&descriptionline);
	    }
	}

	/* get the restriction cut sites */
	/*
	**  most of this is lifted from the program 'restrict.c' by Alan
	**  Bleasby
	 */
	if(single)
	    maxcuts=mincuts=1;
	retable = ajTablestrNew(EQUGUESS);
	enzfile = ajDatafileNewInNameC(ENZDATA);
	if(!enzfile)
	    ajFatal("Cannot locate enzyme file. Run REBASEEXTRACT");

	if(limit)
	{
	    equfile = ajDatafileNewInNameC(EQUDATA);
	    if(!equfile)
		limit = ajFalse;
	    else
		remap_read_equiv(&equfile, &retable, commercial);
	}

	ajFileSeek(enzfile, 0L, 0);
	restrictlist = ajListNew();
	/* search for hits, but don't use mincuts and maxcuts criteria yet */
	hits = embPatRestrictMatch(seq, begin+1, end+1, enzfile, methfile,
                                   enzymes, sitelen,plasmid, ambiguity,
                                   default_mincuts, default_maxcuts, blunt,
                                   sticky, commercial, methyl,
				   restrictlist);

	ajDebug("Remap found %d hits\n", hits);

	if(hits)
	{
	    /* this bit is lifted from printHits */
	    embPatRestrictRestrict(restrictlist, hits, !limit,
					  ajFalse);
	    if(limit)
		remap_RestrictPreferred(restrictlist,retable);
	}


	ajFileClose(&enzfile);
	ajFileClose(&methfile);


	/*
	** Remove those violating the mincuts and maxcuts
	** criteria, but save them in hittable for printing out later.
	** Keep a count of how many hits each enzyme gets in hittable.
	*/
        hittable = ajTablestrNewCase(TABLEGUESS);
	remap_RemoveMinMax(restrictlist, hittable, mincuts, maxcuts);


	/* make the Show Object */
	ss = embShowNew(seq, begin, end, width, length, margin, html, offset);

	if(html)
	    ajFmtPrintF(outfile, "<PRE>");

	/* create the format to display */
	embShowAddBlank(ss);
	embShowAddRE(ss, 1, restrictlist, plasmid, flat);
	embShowAddSeq(ss, numberseq, threeletter, uppercase, highlight);

	if(!numberseq)
	    embShowAddTicknum(ss);
	embShowAddTicks(ss);

	if(reverse)
	{
	    embShowAddComp(ss, numberseq);
	    embShowAddRE(ss, -1, restrictlist, plasmid, flat);
	}


	if(translation)
	{
	    if(reverse)
		embShowAddBlank(ss);

            if(frames[0])	    
	      embShowAddTran(ss, trnTable, 1, threeletter,
			     numberseq, NULL, orfminsize,
			     AJFALSE, AJFALSE, AJFALSE, AJFALSE);
            if(frames[1])
	      embShowAddTran(ss, trnTable, 2, threeletter,
			     numberseq, NULL, orfminsize,
			     AJFALSE, AJFALSE, AJFALSE, AJFALSE);
            if(frames[2])
	      embShowAddTran(ss, trnTable, 3, threeletter,
			     numberseq, NULL, orfminsize,
			     AJFALSE, AJFALSE, AJFALSE, AJFALSE);
	    
	    if(reverse)
	    {
		embShowAddTicks(ss);
                if(frames[5])
		  embShowAddTran(ss, trnTable, -3, threeletter,
			         numberseq, NULL, orfminsize,
			         AJFALSE, AJFALSE, AJFALSE, AJFALSE);
                if(frames[4])
		  embShowAddTran(ss, trnTable, -2, threeletter,
			         numberseq, NULL, orfminsize,
			         AJFALSE, AJFALSE, AJFALSE, AJFALSE);
                if(frames[3])
		  embShowAddTran(ss, trnTable, -1, threeletter,
			         numberseq, NULL, orfminsize,
			         AJFALSE, AJFALSE, AJFALSE, AJFALSE);
	    }
	}

	embShowPrint(outfile, ss);

	/* display a list of the Enzymes that cut and don't cut */
	if(cutlist)
	{
	    remap_CutList(outfile, hittable,
	    		limit, html, mincuts, maxcuts);
	    remap_NoCutList(outfile, hittable, html, enzymes, blunt,
			sticky, sitelen, commercial, ambiguity, 
			limit, retable);
	}

	/* add a gratuitous newline at the end of the sequence */
	ajFmtPrintF(outfile, "\n");

	/* tidy up */
	embShowDel(&ss);

	while(ajListPop(restrictlist,(void **)&mm))
	    embMatMatchDel(&mm);
	ajListFree(&restrictlist);

        remap_DelTable(&hittable);

	ajTablestrFree(&retable);
    }


    ajTrnDel(&trnTable);

    ajSeqallDel(&seqall);
    ajSeqDel(&seq);
    ajFileClose(&outfile);
    ajStrDel(&tablename);
    ajStrDel(&enzymes);
    ajStrDelarray(&framelist);

    ajRangeDel(&uppercase);
    ajRangeDel(&highlight);

    embExit();

    return 0;
}
Exemplo n.º 3
0
int main(int argc, char **argv)
{
    AjPSeqall seqall;
    AjPSeq seq   = NULL;
    AjPReport outf = NULL;
    AjPFile inf  = NULL;

    ajint begin;
    ajint end;

    AjPList l = NULL;

    AjPStr strand = NULL;
    AjPStr substr = NULL;
    AjPStr line   = NULL;
    AjPStr name   = NULL;
    AjPStr acc    = NULL;
    AjPStr bf     = NULL;
    AjPStr menu;
    AjPStr pattern  = NULL;
    AjPStr opattern = NULL;
    AjPStr pname    = NULL;
    AjPStr key      = NULL;
    AjPStr value    = NULL;
    AjPTable atable = NULL;
    AjPTable btable = NULL;
    
    ajint mismatch;
    ajint minlength;
    
    ajint sum;
    ajint v;

    char cp;
    const char *p;


    embInit("tfscan", argc, argv);

    seqall     = ajAcdGetSeqall("sequence");
    outf       = ajAcdGetReport("outfile");
    mismatch   = ajAcdGetInt("mismatch");
    minlength  = ajAcdGetInt("minlength");
    menu       = ajAcdGetListSingle("menu");

    pname = ajStrNew();
    cp=ajStrGetCharFirst(menu);

    if(cp=='F')
	ajStrAssignC(&pname,"tffungi");
    else if(cp=='I')
	ajStrAssignC(&pname,"tfinsect");
    else if(cp=='O')
	ajStrAssignC(&pname,"tfother");
    else if(cp=='P')
	ajStrAssignC(&pname,"tfplant");
    else if(cp=='V')
	ajStrAssignC(&pname,"tfvertebrate");
    else if(cp=='C')
	inf = ajAcdGetDatafile("custom");

    if(cp!='C')
    {
	inf = ajDatafileNewInNameS(pname);
	if(!inf)
	    ajFatal("Either EMBOSS_DATA undefined or TFEXTRACT needs running");
    }

    name     = ajStrNew();
    acc      = ajStrNew();
    bf       = ajStrNewC("");
    substr   = ajStrNew();
    line     = ajStrNew();
    pattern  = ajStrNewC("AA");
    opattern = ajStrNew();

    while(ajSeqallNext(seqall, &seq))
    {
	begin=ajSeqallGetseqBegin(seqall);
	end=ajSeqallGetseqEnd(seqall);
	ajStrAssignC(&name,ajSeqGetNameC(seq));
	strand=ajSeqGetSeqCopyS(seq);

	ajStrAssignSubC(&substr,ajStrGetPtr(strand),begin-1,end-1);
	ajStrFmtUpper(&substr);

	l=ajListNew();
	atable = ajTablestrNew(1000);
	btable = ajTablestrNew(1000);
	
	sum=0;
	while(ajReadlineTrim(inf,&line))
	{
	    p = ajStrGetPtr(line);

	    if(!*p || *p=='#' || *p=='\n' || *p=='!')
		continue;

	    ajFmtScanS(line,"%S%S%S",&pname,&pattern,&acc);
	    p += ajStrGetLen(pname);
	    while(*p && *p==' ')
		++p;
	    p += ajStrGetLen(pattern);
	    while(*p && *p==' ')
		++p;
	    p += ajStrGetLen(acc);
	    while(*p && *p==' ')
		++p;

	    ajStrAssignS(&opattern,pattern);
	    ajStrAssignC(&bf,p); /* rest of line */
	    
	    v = embPatVariablePattern(pattern,substr,pname,l,0,
				      mismatch,begin);
	    if(v)
	    {
		key = ajStrNewS(pname);
		value = ajStrNewS(acc);
		ajTablePut(atable,(void *)key,(void *)value);
		key = ajStrNewS(pname);
		value = ajStrNewS(bf);
		ajTablePut(btable,(void *)key,(void *)value);
	    }
	    sum += v;
	}

	if(sum)
	    tfscan_print_hits(&l,sum,outf,atable,seq,minlength,
			      btable);

	ajFileSeek(inf,0L,0);
	ajListFree(&l);
	ajTablestrFree(&atable);
	ajTablestrFree(&btable);
	ajStrDel(&strand);
    }

    ajStrDel(&line);
    ajStrDel(&name);
    ajStrDel(&acc);
    ajStrDel(&pname);
    ajStrDel(&opattern);
    ajStrDel(&bf);
    ajStrDel(&pattern);
    ajStrDel(&substr);
    ajSeqDel(&seq);
    ajFileClose(&inf);
    ajReportClose(outf);
    ajReportDel(&outf);

    ajSeqallDel(&seqall);
    ajSeqDel(&seq);
    ajStrDel(&menu);

    embExit();

    return 0;
}
Exemplo n.º 4
0
int main(int argc, char **argv)
{
    AjPSeq seq;
    AjPGraph graph = 0;
    AjPFile   outf = NULL;
    AjPFile file   = NULL;
    AjPStr buffer  = NULL;
    float twist[4][4][4];
    float roll[4][4][4];
    float tilt[4][4][4];
    float rbend;
    float rcurve;
    float bendscale;
    float curvescale;
    float twistsum = (float) 0.0;
    float pi       = (float) 3.14159;
    float pifac    = (pi/(float) 180.0);
    float pi2      = pi/(float) 2.0;
    ajint *iseq    = NULL;
    float *x;
    float *y;
    float *xave;
    float *yave;
    float *curve;
    float *bend;
    const char *ptr;
    ajint i;
    ajint ii;
    ajint k;
    ajint j;
    char residue[2];
    float maxbend;
    float minbend;
    float bendfactor;
    float maxcurve;
    float mincurve;
    float curvefactor;

    float fxp;
    float fyp;
    float yincr;
    float yy1;
    ajint ixlen;
    ajint iylen;
    ajint ixoff;
    ajint iyoff;
    float ystart;
    float defheight;
    float currentheight;
    ajint count;
    ajint portrait = 0;
    ajint title    = 0;
    ajint numres;
    ajint ibeg;
    ajint iend;
    ajint ilen;
    AjPStr sstr = NULL;
    ajint ipos;
    float dx;
    float dy;
    float rxsum;
    float rysum;
    float yp1;
    float yp2;
    double td;
    
    embInit("banana", argc, argv);
    seq    = ajAcdGetSeq("sequence");
    file   = ajAcdGetDatafile("anglesfile");
    outf   = ajAcdGetOutfile("outfile");
    graph  = ajAcdGetGraph("graph");
    numres = ajAcdGetInt("residuesperline");

    ibeg = ajSeqGetBegin(seq);
    iend = ajSeqGetEnd(seq);

    ajStrAssignSubS(&sstr, ajSeqGetSeqS(seq), ibeg-1, iend-1);
    ilen = ajStrGetLen(sstr);

    AJCNEW0(iseq,ilen+1);
    AJCNEW0(x,ilen+1);
    AJCNEW0(y,ilen+1);
    AJCNEW0(xave,ilen+1);
    AJCNEW0(yave,ilen+1);
    AJCNEW0(curve,ilen+1);
    AJCNEW0(bend,ilen+1);

    ptr= ajStrGetPtr(sstr);

    for(ii=0;ii<ilen;ii++)
    {
	if(*ptr=='A' || *ptr=='a')
	    iseq[ii+1] = 0;
	else if(*ptr=='T' || *ptr=='t')
	    iseq[ii+1] = 1;
	else if(*ptr=='G' || *ptr=='g')
	    iseq[ii+1] = 2;
	else if(*ptr=='C' || *ptr=='c')
	    iseq[ii+1] = 3;
	else
	    ajErr("%c is not an ATCG hence not valid",*ptr);

	ptr++;
    }


    if(!file)
	ajErr("Banana failed to open angle file");

    ajReadline(file,&buffer);		/* 3 junk lines */
    ajReadline(file,&buffer);
    ajReadline(file,&buffer);

    for(k=0;k<4;k++)
	for(ii=0;ii<4;ii++)
	{
	    if(ajReadline(file,&buffer))
	    {
		sscanf(ajStrGetPtr(buffer),"%f,%f,%f,%f",
		       &twist[ii][0][k],&twist[ii][1][k],&twist[ii][2][k],
		       &twist[ii][3][k]);
	    }
	    else
		ajErr("Error reading angle file");

	    for(j=0;j<4;j++)
		twist[ii][j][k] *= pifac;
	}


    for(k=0;k<4;k++)
	for(ii=0;ii<4;ii++)
	    if(ajReadline(file,&buffer))
	    {
		sscanf(ajStrGetPtr(buffer),"%f,%f,%f,%f",&roll[ii][0][k],
		       &roll[ii][1][k],&roll[ii][2][k],&roll[ii][3][k]);
	    }
	    else
		ajErr("Error reading angle file");


    for(k=0;k<4;k++)
	for(ii=0;ii<4;ii++)
	    if(ajReadline(file,&buffer))
		sscanf(ajStrGetPtr(buffer),"%f,%f,%f,%f",&tilt[ii][0][k],
		       &tilt[ii][1][k],&tilt[ii][2][k],&tilt[ii][3][k]);
	    else
		ajErr("Error reading angle file");


    if(ajReadline(file,&buffer))
	sscanf(ajStrGetPtr(buffer),"%f,%f,%f,%f",&rbend,&rcurve,
	       &bendscale,&curvescale);
    else
	ajErr("Error reading angle file");

    ajFileClose(&file);
    ajStrDel(&buffer);


    for(ii=1;ii<ilen-1;ii++)
    {
	twistsum += twist[iseq[ii]][iseq[ii+1]][iseq[ii+2]];
	dx = (roll[iseq[ii]][iseq[ii+1]][iseq[ii+2]]*sinfban(twistsum)) +
	    (tilt[iseq[ii]][iseq[ii+1]][iseq[ii+2]]*sinfban(twistsum-pi2));
	dy = roll[iseq[ii]][iseq[ii+1]][iseq[ii+2]]*cosfban(twistsum) +
	    tilt[iseq[ii]][iseq[ii+1]][iseq[ii+2]]*cosfban(twistsum-pi2);

	x[ii+1] = x[ii]+dx;
	y[ii+1] = y[ii]+dy;

    }

    for(ii=6;ii<ilen-6;ii++)
    {
	rxsum = 0.0;
	rysum = 0.0;
	for(k=-4;k<=4;k++)
	{
	    rxsum+=x[ii+k];
	    rysum+=y[ii+k];
	}
	rxsum+=(x[ii+5]*(float)0.5);
	rysum+=(y[ii+5]*(float)0.5);
	rxsum+=(x[ii-5]*(float)0.5);
	rysum+=(y[ii-5]*(float)0.5);

	xave[ii] = rxsum*(float)0.1;
	yave[ii] = rysum*(float)0.1;
    }

    for(i=(ajint)rbend+1;i<=ilen-(ajint)rbend-1;i++)
    {
	td = sqrt(((x[i+(ajint)rbend]-x[i-(ajint)rbend])*
		   (x[i+(ajint)rbend]-x[i-(ajint)rbend])) +
		  ((y[i+(ajint)rbend]-y[i-(ajint)rbend])*
		   (y[i+(ajint)rbend]-y[i-(ajint)rbend])));
	bend[i] = (float) td;
	bend[i]*=bendscale;
    }

    for(i=(ajint)rcurve+6;i<=ilen-(ajint)rcurve-6;i++)
    {
	td = sqrt(((xave[i+(ajint)rcurve]-
		    xave[i-(ajint)rcurve])*(xave[i+(ajint)rcurve]-
					    xave[i-(ajint)rcurve]))+
		  ((yave[i+(ajint)rcurve]-yave[i-(ajint)rcurve])*
		   (yave[i+(ajint)rcurve]-yave[i-(ajint)rcurve])));
	curve[i] = (float) td;
    }
    

    if(outf)
    {
	ajFmtPrintF(outf,"Base   Bend      Curve\n");
	ptr = ajStrGetPtr(sstr);
	for(ii=1;ii<=ilen;ii++)
	{
	    ajFmtPrintF(outf,"%c    %6.1f   %6.1f\n",
			*ptr, bend[ii], curve[ii]);
	    ptr++;
	}
	ajFileClose(&outf);
    }

    if(graph)
    {
	maxbend  = minbend  = 0.0;
	maxcurve = mincurve = 0.0;
	for(ii=1;ii<=ilen;ii++)
	{
	    if(bend[ii] > maxbend)
		maxbend = bend[ii];
	    if(bend[ii] < minbend)
		minbend = bend[ii];
	    if(curve[ii] > maxcurve)
		maxcurve = curve[ii];
	    if(curve[ii] < mincurve)
		mincurve = curve[ii];
	}

	ystart = 75.0;

	ajGraphAppendTitleS(graph, ajSeqGetUsaS(seq));

        ajGraphicsSetPagesize(960, 768);

	ajGraphOpenWin(graph,(float)-1.0, (float)numres+(float)10.0,
		       (float)0.0, ystart+(float)5.0);

	ajGraphicsGetParamsPage(&fxp,&fyp,&ixlen,&iylen,&ixoff,&iyoff);

	if(portrait)
        {
            ixlen = 768;
            iylen = 960;
        }
        else
        {
            ixlen = 960;
            iylen = 768;
        }

	ajGraphicsGetCharsize(&defheight,&currentheight);
	if(!currentheight)
	{
	    defheight = currentheight = (float) 4.440072;
	    currentheight = defheight *
		((float)ixlen/ ((float)(numres)*(currentheight+(float)1.0)))
		    /currentheight;
	}
	ajGraphicsSetCharscale(((float)ixlen/((float)(numres)*
					  (currentheight+(float)1.0)))/
			    currentheight);
	ajGraphicsGetCharsize(&defheight,&currentheight);

	yincr = (currentheight + (float)3.0)*(float)0.3;

	if(!title)
	    yy1 = ystart;
	else
	    yy1 = ystart-(float)5.0;

	count = 1;

	residue[1]='\0';

	bendfactor = (3*yincr)/maxbend;
	curvefactor = (3*yincr)/maxcurve;

	ptr = ajStrGetPtr(sstr);

	yy1 = yy1-(yincr*((float)5.0));
	for(ii=1;ii<=ilen;ii++)
	{
	    if(count > numres)
	    {
		yy1 = yy1-(yincr*((float)5.0));
		if(yy1<1.0)
		{
		    if(!title)
			yy1=ystart;
		    else
			yy1 = ystart-(float)5.0;

		    yy1 = yy1-(yincr*((float)5.0));
		    ajGraphNewpage(graph,AJFALSE);
		}
		count = 1;
	    }
	    residue[0] = *ptr;

	    ajGraphicsDrawposTextAtend((float)(count)+(float)2.0,yy1,residue);

	    if(ii>1 && ii < ilen)
	    {
		yp1 = yy1+yincr + (bend[ii]*bendfactor);
		yp2 = yy1+yincr + (bend[ii+1]*bendfactor);
		ajGraphicsDrawposLine((float)count+(float)1.5,yp1,
			    (float)(count)+(float)2.5,yp2);
	    }

	    ipos = ilen-(ajint)rcurve-7;
	    if(ipos < 0)
		ipos = 0;

	    if(ii>rcurve+5 && ii<ipos)
	    {
		yp1 = yy1+yincr + (curve[ii]*curvefactor);
		yp2 = yy1+yincr + (curve[ii+1]*curvefactor);
		ajGraphicsDrawposLine((float)count+(float)1.7,yp1,
			    (float)(count)+(float)2.3,yp2);
	    }

	    ajGraphicsDrawposLine((float)count+(float)1.5,yy1+yincr,
			(float)(count)+(float)2.5,yy1+yincr);

	    count++;
	    ptr++;
	}

	ajGraphicsClose();
    }

    AJFREE(iseq);
    AJFREE(x);
    AJFREE(y);
    AJFREE(xave);
    AJFREE(yave);
    AJFREE(curve);
    AJFREE(bend);

    ajStrDel(&sstr);

    ajSeqDel(&seq);
    ajFileClose(&file);
    ajFileClose(&outf);
    ajGraphxyDel(&graph);

    embExit();

    return 0;
}
Exemplo n.º 5
0
int main(int argc, char **argv)
{

    AjPSeq   seq   = NULL;
    AjPFile  angles   = NULL;
    AjPFile  energies = NULL;
    AjPFile  result   = NULL;

    AjPTable angletable  = NULL;
    AjPTable energytable = NULL;

    AjPStr       nucs   = NULL;
    const AjPStr valstr = NULL;

    const char * dinuc = NULL;
    ajint    len;
    ajint    begin;
    ajint    end;
    ajint    i;
    float  val;
    float  anglesum  = 0.0;
    float  energysum = 0.0;
    float  twists    = 0.0;

    float  basesperturn  = 0.0;
    float  energyperbase = 0.0;

    embInit ("btwisted", argc, argv);

    seq    = ajAcdGetSeq ("sequence");
    angles  = ajAcdGetDatafile("angledata");
    energies  = ajAcdGetDatafile("energydata");
    result = ajAcdGetOutfile ("outfile");


    nucs = ajStrNew();

    angletable  = btwisted_getdinucdata(angles);
    energytable = btwisted_getdinucdata(energies);

    ajFileClose(&angles);
    ajFileClose(&energies);

    begin = ajSeqGetBegin(seq);
    end   = ajSeqGetEnd(seq);

    len   = end-begin+1;

    dinuc = ajSeqGetSeqC(seq);

    for(i=begin-1; i<end-1; ++i)
    {
	ajStrAssignSubC(&nucs,dinuc,i,i+1);
	if(!(valstr = ajTableFetchS(angletable, nucs)))
	    ajFatal("Incomplete table");

	ajStrToFloat(valstr,&val);
	anglesum += val;
	if(!(valstr = ajTableFetchS(energytable, nucs)))
	    ajFatal("Incomplete table");

	ajStrToFloat(valstr,&val);
	energysum += val;
    }

    twists        = anglesum / (float)360.0 ;
    basesperturn  = (float) len * (float)360.0 /anglesum;
    energyperbase = energysum/(float) (len-1);

    ajFmtPrintF(result, "# Output from BTWISTED\n");
    ajFmtPrintF(result, "# Twisting calculated from %d to %d of %s\n",
		begin, end, ajSeqGetNameC(seq));
    ajFmtPrintF(result,"Total twist (degrees): %.1f\n", anglesum);
    ajFmtPrintF(result,"Total turns : %.2f\n", twists);
    ajFmtPrintF(result,"Average bases per turn: %.2f\n", basesperturn);
    ajFmtPrintF(result,"Total stacking energy : %.2f\n", energysum);
    ajFmtPrintF(result,"Average stacking energy per dinucleotide: %.2f\n",
		energyperbase);

    ajTablestrFree(&angletable);
    ajTablestrFree(&energytable);

    ajStrDel(&nucs);
    ajFileClose(&result);
    ajSeqDel(&seq);

    embExit ();

    return 0;
}
Exemplo n.º 6
0
int main(int argc, char **argv)
{
    AjPSeqall seqall;
    AjPSeq seq     = NULL;
    AjPStr seqcmp  = NULL;
    AjPStr enzymes = NULL;
    AjPFile outf   = NULL;
    ajint begin;
    ajint end;
    ajint min;
    ajint max;
    ajint sitelen;
    AjBool alpha;
    AjBool single;
    AjBool blunt;
    AjBool ambiguity;
    AjBool sticky;
    AjBool plasmid;
    AjBool threeprime;
    AjBool commercial;
    AjBool html;
    AjBool limit;
    AjBool frags;
    AjBool methyl;
    AjPFile dfile;

    AjPFile enzfile  = NULL;
    AjPFile equfile  = NULL;
    AjPFile methfile = NULL;
    
    AjPStr name = NULL;

    AjPTable table = NULL;

    ajint hits;

    AjPList l = NULL;

    embInit("restover", argc, argv);

    seqall    = ajAcdGetSeqall("sequence");
    seqcmp    = ajAcdGetString("seqcomp");
    ajStrFmtUpper(&seqcmp);
    outf      = ajAcdGetOutfile("outfile");

    /*
    ** Some of these are not needed but I left them in case someone wants to
    ** use them some time ...
    */
    enzymes   = ajStrNewC("all");

    min        = ajAcdGetInt("min");
    max        = ajAcdGetInt("max");
    sitelen    = 2;
    threeprime = ajAcdGetBoolean("threeprime");
    blunt      = ajAcdGetBoolean("blunt");
    sticky     = ajAcdGetBoolean("sticky");
    single     = ajAcdGetBoolean("single");
    html       = ajAcdGetBoolean("html");
    alpha      = ajAcdGetBoolean("alphabetic");
    ambiguity  = ajAcdGetBoolean("ambiguity");
    plasmid    = ajAcdGetBoolean("plasmid");
    commercial = ajAcdGetBoolean("commercial");
    limit      = ajAcdGetBoolean("limit");
    frags      = ajAcdGetBoolean("fragments");
    methyl     = ajAcdGetBoolean("methylation");
    dfile      = ajAcdGetDatafile("datafile");
    methfile   = ajAcdGetDatafile("mfile");

    if(single)
	max = min = 1;

    table = ajTablestrNew(EQUGUESS);
    l = ajListNew();

    if(threeprime)
	ajStrReverse(&seqcmp);

    /* read the local file of enzymes names */
    restover_read_file_of_enzyme_names(&enzymes);

    if(!dfile)
    {
	enzfile = ajDatafileNewInNameC(ENZDATA);
	if(!enzfile)
	    ajFatal("Cannot locate enzyme file. Run REBASEEXTRACT");
    }
    else
    {
	enzfile = dfile;
    }



    if(limit)
    {
	equfile = ajDatafileNewInNameC(EQUDATA);
	if(!equfile)
	    limit=ajFalse;
	else
	{
	    restover_read_equiv(equfile,table);
	    ajFileClose(&equfile);
	}
    }



    while(ajSeqallNext(seqall, &seq))
    {
	begin = ajSeqallGetseqBegin(seqall);
	end   = ajSeqallGetseqEnd(seqall);
	ajFileSeek(enzfile,0L,0);
	ajSeqFmtUpper(seq);

	hits = embPatRestrictMatch(seq,begin,end,enzfile,methfile,enzymes,
                                   sitelen,plasmid,ambiguity,min,max,blunt,
                                   sticky,commercial,methyl,l);
	ajDebug("hits:%d listlen:%u\n", hits, ajListGetLength(l));
	if(hits)
	{
	    name = ajStrNewC(ajSeqGetNameC(seq));
	    restover_printHits(seq, seqcmp, outf,l,name,hits,begin,end,
			       min,max,plasmid,
			       sitelen,limit,table,alpha,frags,
			       html);
	    ajStrDel(&name);
	}

	ajListFree(&l);
    }


    ajListFree(&l);
    ajSeqDel(&seq);
    ajFileClose(&outf);
    ajFileClose(&dfile);
    ajFileClose(&enzfile);
    ajFileClose(&equfile);
    ajFileClose(&methfile);

    ajSeqallDel(&seqall);
    ajStrDel(&seqcmp);
    ajStrDel(&enzymes);
    ajStrDel(&name);

    ajTablestrFree(&table);

    embExit();

    return 0;
}
Exemplo n.º 7
0
int main(ajint argc, char **argv)
{
  /* Variable declarations */
  AjPFile   inf_edam   = NULL;  /* Name of EDAM data (input) file   */
  AjPFile   acdoutf    = NULL;  /* Name of ACD (output) file        */
  
  AjPList   acdinlist  = NULL;  /* List of ACD file names (input)   */
  AjPFile   acdinf     = NULL;  /* Name of ACD (input) file         */
  AjPStr    acdname    = NULL;  /* Name of current acd file         */
  AjPDirout acdoutdir  = NULL;  /* Directory for ACD files (output) */

  AjPFile   inf_ktype  = NULL;  /* Name of knowntypes.standard file */
  
  PEdam   edam         = NULL;  /* EDAM relations data              */
  PKtype  ktype        = NULL;  /* Data from knowntype.standard     */


  
  /* Read data from acd. */
  embInitP("acdrelations",argc,argv,"MYEMBOSS");
    
  /* ACD data handling */
  inf_edam   = ajAcdGetDatafile("infileedam");
  inf_ktype  = ajAcdGetInfile("infiletype");
  acdinlist  = ajAcdGetDirlist("indir");  
  acdoutdir  = ajAcdGetOutdir("outdir");
  
  /* Read data file */  
  edam  = ajEdamNew();
  ktype = ajKtypeNew();
    
  acdrelations_readdatfile(inf_edam, &edam);
  acdrelations_readtypefile(inf_ktype, &ktype);


  /*  Main application loop. Process each ACD file in turn.  */
  while(ajListPop(acdinlist,(void **)&acdname))
  {
      if(!(acdinf = ajFileNewInNameS(acdname)))   
          ajFatal("Cannot open input ACD file %S\n", acdname);
      
      ajFilenameTrimPath(&acdname);
            
      if(!(acdoutf = ajFileNewOutNameDirS(acdname, acdoutdir)))
          ajFatal("Cannot open output ACD file %S\n", acdname);

      acdrelations_procacdfile(acdinf, acdoutf, edam, ktype);
      
      ajFileClose(&acdinf);
      ajFileClose(&acdoutf);
  }
  
  /* Clean up and exit */
  ajFileClose(&inf_edam);
  ajFileClose(&inf_ktype);
  ajListFree(&acdinlist);
  ajDiroutDel(&acdoutdir);

  ajEdamDel(&edam);

  ajExit();
  return 0;
}
Exemplo n.º 8
0
int main(ajint argc, char **argv)
{

    AjPFile datafile;
    AjPFile outf = NULL;
    AjPSeqall seqall;
    AjPSeq ajseq = NULL;
    ajuint i;
    ajint verb;
    ajint window;
    ajint pt;
    ajint which;
    ajint weighted;
    ajint t  = 0;
    ajint tc = 0;
    ajint mode;
    ajint min_seg;
    const AjPStr seqdes;

    float min_P;

    struct hept_pref *h;


    embInit("newcoils",argc,argv);

    window   = ajAcdGetInt("window");
    weighted = ajAcdGetInt("weighted");
    verb     = ajAcdGetInt("verb");
    mode     = ajAcdGetInt("mode");
    min_P    = ajAcdGetFloat("minp");
    min_seg  = ajAcdGetInt("minseg");
    outf     = ajAcdGetOutfile("outfile");
    datafile = ajAcdGetDatafile("datafile");
    seqall   = ajAcdGetSeqall("sequence");

    ajseq = ajSeqNew();

    h = newcoils_read_matrix(datafile);

    if(verb)
    {
	for(i=0; i<strlen(NCAAs); ++i)
	    if(NCAAs[i] != '_')
	    {
		pt = (int)(NCAAs[i]-'A');
		ajFmtPrintF(outf,"AA %c %4.2f %4.2f %4.2f %4.2f %4.2f %4.2f "
			    "%4.2f\n",NCAAs[i],h->m[pt][0],h->m[pt][1],
			    h->m[pt][2],h->m[pt][3],h->m[pt][4],
			    h->m[pt][5],h->m[pt][6]);
	    }

	for(i=0; i<(ajuint)h->n; ++i)
	    ajFmtPrintF(outf,"Window %4d %1d %f %f %f %f %f\n",h->f[i].win,
			h->f[i].w,h->f[i].m_cc,h->f[i].sd_cc,h->f[i].m_g,
			h->f[i].sd_g,h->f[i].sc);
    }

    /* See if there is a file for the chosen window length/weight scheme */
    which = -1;
    for(i=0; i<(ajuint)h->n; ++i)
    {
	if((h->f[i].win == window) && (h->f[i].w == weighted))
	{				/* match */
	    if(verb)
		ajFmtPrintF(outf,"Found fitting data for win %4d w %d\n",
			    window,weighted);
	    which = i;
	}
    }

    while(ajSeqallNext(seqall, &ajseq))
    {

	seqdes = ajSeqGetDescS(ajseq);
	newcoils_pred_coils(outf,ajSeqGetSeqC(ajseq),ajSeqGetNameC(ajseq),
			    seqdes,h,window,
			    which,weighted,mode,min_P,&t,&tc,min_seg); 

    }

    if (outf)
	ajFileClose(&outf);

    ajSeqDel(&ajseq);

    embExit();
    return 0;
}
Exemplo n.º 9
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;
}