xscore.c

经典生物信息学多序列比对工具clustalw

#include <stdio.h>
#include <stdarg.h>
#include <string.h>

#include <vibrant.h>
#include <document.h>

#include "clustalw.h"
#include "xmenu.h"

static void build_profile(int prf_length,int first_seq,int last_seq,sint matrix[NUMRES][NUMRES],
					sint *weight,sint **profile);
static void calc_colscores(Boolean update_seqs,Boolean update_scores);
static void calc_panel_segment_exceptions(PaneL p);
static void calc_weights(PaneL p);
static void remove_short_segments(PaneL p);


extern Boolean aln_mode;
extern Boolean profile1_empty,profile2_empty;

extern int score_cutoff;    /* cutoff for residue exceptions */
extern int score_hwin;    /* half window for summing alignment column scores */
extern int score_scale;
extern int segment_dnascale;
extern int length_cutoff; /* cutoffs for segment exceptions */
extern Boolean residue_exceptions;
extern Boolean segment_exceptions;
extern int score_matnum;
extern char score_mtrxname[];
extern int segment_matnum;
extern char segment_mtrxname[];
extern int score_dnamatnum;
extern char score_dnamtrxname[];
extern int segment_dnamatnum;
extern char segment_dnamtrxname[];
extern IteM segment_item;

extern double   **tmat;

extern short score_matrix[];
extern short score_aa_xref[];
extern short segment_matrix[];
extern short segment_aa_xref[];
extern short score_dnamatrix[];
extern short score_dna_xref[];
extern short segment_dnamatrix[];
extern short segment_dna_xref[];

extern WindoW mainw;
extern FonT datafont;
extern short idmat[];
extern short   def_dna_xref[],def_aa_xref[];
extern short   swgapdnamt[],clustalvdnamt[];  /* used for alignment scores */
extern short   gon80mt[],gon120mt[],gon250mt[],gon350mt[];
extern Boolean  dnaflag;
extern sint     max_aa;
extern sint     *seqlen_array;
extern char     **seq_array;
extern sint     gap_pos1, gap_pos2;
extern sint	*output_index;
extern spanel  seq_panel;        /* data for multiple alignment area */
extern spanel  prf_panel[];       /* data for profile alignment areas */

extern PrompT residue_cutofftext;
extern PrompT length_cutofftext;
extern PrompT scorescaletext;
extern PrompT segmentdnascaletext;
extern PrompT scoremattext;
extern PrompT segmentmattext;
extern PrompT scorednamattext;
extern PrompT segmentdnamattext;
extern PopuP show_seg_toggle;

extern GrouP score_matrix_list,seg_matrix_list;
extern GrouP score_dnamatrix_list,seg_dnamatrix_list;

static Char filename[FILENAMELEN]; /* used in temporary file selection window */



void draw_colscores(PaneL p)
{ 
	RecT  block,r;
	int i, b, x, y;
	panel_data data;

	UseWindow(mainw);
	Select(p);
	SelectFont(datafont);
	GetPanelExtra(p, &data);
	if(data.nseqs == 0) return;
	if(data.colscore == NULL) return;
	if(data.vcols<=0) return;

	ObjectRect (p, &r);
	InsetRect(&r,1,1);
	block.bottom=r.bottom;
	block.top=block.bottom-SCOREHEIGHT-1;
	block.left=r.left;
	block.right=r.right;
	data_colors();
	EraseRect(&block);

	Gray();
        r.left=block.left+data.charwidth;
	r.bottom=b=block.bottom;
	for(i=data.firstvcol;i<data.firstvcol+data.vcols && i<data.ncols;i++)
	{
		x=r.left;
		MoveTo(x,b);
		r.right=r.left+data.charwidth;
        	r.top=block.bottom-SCOREHEIGHT*(float)data.colscore[i]/100.0;
		PaintRect(&r);
		r.left+=data.charwidth;
	}
	black_on_white();
} 

 
void make_colscores(panel_data data)
{
/*	FILE *fd;*/
	int n,i,s,p,r,r1;
	short  *mat_xref, *matptr;
	float median,mean;
	float t,q1,q3,ul;
	float *seqdist,*sorteddist,diff;
	sint maxres;
	sint *seqvector;
	sint *freq,**profile;
        sint   matrix[NUMRES][NUMRES];
	Boolean include_gaps=FALSE;
	panel_data data1;

	if(dnaflag)
	{
		if (score_dnamatnum==1)
		{
			matptr = swgapdnamt;
			mat_xref = def_dna_xref;
		}
		else if (score_dnamatnum==2)
		{
			matptr = clustalvdnamt;
			mat_xref = def_dna_xref;
		}
		else
		{
			matptr = score_dnamatrix;
			mat_xref = score_dna_xref;
		}
	}
	else if (score_matnum==1)
	{
		matptr = idmat;
		mat_xref = def_aa_xref;
	}
	else if (score_matnum==2)
	{
		matptr = gon80mt;
		mat_xref = def_aa_xref;
	}
	else if (score_matnum==3)
	{
		matptr = gon120mt;
		mat_xref = def_aa_xref;
	}
	else if (score_matnum==4)
	{
		matptr = gon250mt;
		mat_xref = def_aa_xref;
	}
	else if (score_matnum==5)
	{
		matptr = gon350mt;
		mat_xref = def_aa_xref;
	}
	else
	{
		matptr = score_matrix;
		mat_xref = score_aa_xref;
	}
	maxres = get_matrix(matptr, mat_xref, matrix, FALSE, 100);
	if (maxres == 0)
	{
		error("matrix not found for aln score");
		return;
	}

	profile = (sint **) ckalloc( (data.ncols+2) * sizeof (sint *) );
	for(p=0; p<data.ncols; p++)
		profile[p] = (sint *) ckalloc( (max_aa+2) * sizeof(sint) );
	freq = (sint *) ckalloc( (max_aa+2) * sizeof (sint) );
 
	for(p=0;p<data.ncols;p++)
	{
		for(r=0;r<max_aa;r++)
			freq[r]=0;
		for(s=data.firstseq;s<data.firstseq+data.nseqs;s++)
			if(p<seqlen_array[s+1] && seq_array[s+1][p+1]>=0 && seq_array[s+1][p+1]<max_aa)
			{
				freq[seq_array[s+1][p+1]]++;
			}
		for(r=0;r<max_aa;r++)
		{
			profile[p][r]=0;
			for(r1=0;r1<max_aa;r1++)
				profile[p][r]+=freq[r1]*matrix[r1][r];
			profile[p][r]/=(float)data.nseqs;
		}
	}
/*
fprintf(fd,"Profile...\n");
for(r=0;r<max_aa;r++)
{
	for(p=0;p<data.ncols;p++)
		fprintf(fd,"%d\t",profile[p][r]);
	fprintf(fd,"\n");
}
*/
	seqvector = (sint *) ckalloc( (max_aa+2) * sizeof(sint) );
	seqdist=(float *)ckalloc((data.nseqs+1)*sizeof(float));
	sorteddist=(float *)ckalloc((data.nseqs+1)*sizeof(float));

    	for(p=0; p<data.ncols; p++)
	{
    		for(s=data.firstseq; s<data.firstseq+data.nseqs; s++)
		{
			if (p<seqlen_array[s+1])
				for (r=0;r<max_aa; r++)
					seqvector[r]=matrix[r][(int)seq_array[s+1][p+1]];
			else
				for (r=0;r<max_aa; r++)
					seqvector[r]=matrix[r][gap_pos1];
			seqdist[s-data.firstseq]=0.0;
			for(r=0;r<max_aa;r++)
			{
				diff=profile[p][r]-seqvector[r];
				diff/=1000.0;
				seqdist[s-data.firstseq]+=diff*diff;
			}
			seqdist[s-data.firstseq]=sqrt((double)seqdist[s-data.firstseq]);
		}
/*
fprintf(fd,"\n\nPosition %d:\n",p+1);
fprintf(fd,"Sequence Distances...\n");
for(s=0;s<data.nseqs;s++)
	fprintf(fd,"%.1f\t",seqdist[s]);
*/
/* calculate mean,median and rms of seq distances */
		mean=median=0.0;
		if(include_gaps)
		{
    			for(s=0; s<data.nseqs; s++)
				mean+=seqdist[s];
			mean/=data.nseqs;
			n=data.nseqs;
    			for(s=0; s<data.nseqs; s++)
					sorteddist[s]=seqdist[s];
		}
		else
		{
			n=0;
    			for(s=data.firstseq; s<data.firstseq+data.nseqs; s++)
				if(p<seqlen_array[s+1] && seq_array[s+1][p+1]>=0 && seq_array[s+1][p+1]<max_aa)
				{
					mean+=seqdist[s-data.firstseq];
					n++;
				}
			if(n>0) mean/=n;
    			for(s=data.firstseq,i=0; s<data.firstseq+data.nseqs; s++)
				if(p<seqlen_array[s+1] && seq_array[s+1][p+1]>=0 && seq_array[s+1][p+1]<max_aa)
					sorteddist[i++]=seqdist[s-data.firstseq];
		}
		sort_scores(sorteddist,0,n-1);
/*
fprintf(fd,"\nSorted:\n");
for(s=0;s<n;s++)
	fprintf(fd,"%.1f ",sorteddist[s]);
*/

		if(n == 0)
			median = 0;
		else if(n % 2 == 0)
			median=(sorteddist[n/2-1]+sorteddist[n/2])/2.0;
		else
			median=sorteddist[n/2];
		if(score_scale<=5)
			data.colscore[p]=exp((double)(-mean*(6-score_scale)/4.0))*100.0*n/data.nseqs;
		else
			data.colscore[p]=exp((double)(-mean/(4.0*(score_scale-4))))*100.0*n/data.nseqs;
/*
fprintf(fd,"\nMean %.1f Median %.1f Score %.1f\n",mean,median,data.colscore[p]);
*/
		if(n==0)
		{
			ul=0;
		}
		else
		{
			t = n/4.0 + 0.5;
			if(t - (int)t == 0.5)
			{
				q3=(sorteddist[(int)t]+sorteddist[(int)t+1])/2.0;
				q1=(sorteddist[n-(int)t]+sorteddist[n-(int)t-1])/2.0;
			}
			else if(t - (int)t > 0.5)
			{
				q3=sorteddist[(int)t+1];
				q1=sorteddist[n-(int)t-1];
			}
			else 
			{
				q3=sorteddist[(int)t];
				q1=sorteddist[n-(int)t];
			}
			if (n<4)ul=sorteddist[0];
			else ul=q3+(q3-q1)*((float)score_cutoff/2.0);
		}
/*
fprintf(fd,"\nMedian %.1f Q1 %.1f Q3 %.1f UL %.1f\n",median,q1,q3,ul);
fprintf(fd,"\nExceptions: ");
for(s=0;s<data.nseqs;s++)
	if(seqdist[s]>ul) fprintf(fd,"%d ",s+1);
*/
		for(s=data.firstseq;s<data.firstseq+data.nseqs;s++)
			if(seqdist[s-data.firstseq]>ul && p<seqlen_array[s+1] && seq_array[s+1][p+1]>=0 && seq_array[s+1][p+1]<max_aa)
				data.residue_exception[s-data.firstseq][p]=TRUE;
			else
				data.residue_exception[s-data.firstseq][p]=FALSE;
	}
/*
fclose(fd);
*/
	for(p=0;p<data.ncols;p++)
		ckfree(profile[p]);
	ckfree(profile);
	ckfree(freq);
	ckfree(seqvector);
	ckfree(seqdist);
	ckfree(sorteddist);


}

 
void sort_scores(float *scores,int f,int l)
{
	int i,last;

	if(f>=l) return;

	swap(scores,f,(f+l)/2);
	last=f;
	for(i=f+1;i<=l;i++)
	{
		if(scores[i]>scores[f])
			swap(scores,++last,i);
	}
	swap(scores,f,last);
	sort_scores(scores,f,last-1);
	sort_scores(scores,last+1,l);

}

void swap(float *scores,int s1, int s2)
{
	float temp;

	temp=scores[s1];
	scores[s1]=scores[s2];
	scores[s2]=temp;
}


void set_scorescale(BaR bar, GraphiC p, Nlm_Int2 newval, Nlm_Int2 oldval)
{
        char str[FILENAMELEN];
	panel_data data;
 
        score_scale = newval+1;

	calc_colscores(FALSE,TRUE);

	sprintf(str,"Score Plot Scale:   %2d",score_scale);
	SetTitle(scorescaletext,str);
}

void set_scorecutoff(BaR bar, GraphiC p, Nlm_Int2 newval, Nlm_Int2 oldval)
{
        char str[FILENAMELEN];
	int temp;
	panel_data data;
	temp=newval+1;

        score_cutoff = temp;

	calc_colscores(residue_exceptions,FALSE);
	sprintf(str,"Residue Exception Cutoff:   %2d",score_cutoff);
	SetTitle(residue_cutofftext,str);
}

 
 

void calc_segment_exceptions(IteM i)
{
	WatchCursor();
	segment_exceptions=TRUE;
	calc_seg_exceptions();
	show_segment_exceptions();
	SetValue(show_seg_toggle,1);
	SetStatus(segment_item,segment_exceptions);
	ArrowCursor();
}

void set_lengthcutoff(BaR bar, GraphiC p, Nlm_Int2 newval, Nlm_Int2 oldval)
{
        char str[100];
	int temp;
 
	temp=newval+1;

        length_cutoff = temp;
	sprintf(str,"Minimum Length of Segments:   %2d",length_cutoff);

	if(aln_mode==MULTIPLEM)
	{
		remove_short_segments(seq_panel.seqs);
	}
	else
	{
		remove_short_segments(prf_panel[0].seqs);
		remove_short_segments(prf_panel[1].seqs);
	}
	if(segment_exceptions) show_segment_exceptions();
	SetTitle(length_cutofftext,str);

}
 
 
void set_score_user_matrix(ButtoN but)
{

	if(get_user_matrixname(score_mtrxname,score_matrix,score_aa_xref,6,&score_matnum,scoremattext))
	{
		calc_colscores(residue_exceptions,TRUE);
		SetValue(score_matrix_list,score_matnum);
	}
}
 
void set_score_matrix(GrouP g)
{
	int tmp;

        tmp = GetValue(g);
	if(tmp>0 && tmp<6)
	{
		score_matnum=tmp;
	}
	else
	{
                if (score_mtrxname[0]=='\0')
		{
			get_user_matrixname(score_mtrxname,score_matrix,score_aa_xref,6,&score_matnum,scoremattext);
		}
		else score_matnum=6;
	}
	calc_colscores(residue_exceptions,TRUE);

	SetValue(score_matrix_list,score_matnum);
}
 
void set_segment_user_matrix(ButtoN but)
{

	if(get_user_matrixname(segment_mtrxname,segment_matrix,segment_aa_xref,5,&segment_matnum,segmentmattext))
	{
		calc_seg_exceptions();
		if(segment_exceptions) show_segment_exceptions();
		SetValue(seg_matrix_list,segment_matnum);
	}
}
 
 
void set_segment_matrix(GrouP g)
{
	int tmp;

        tmp = GetValue(g);
	if(tmp>0 && tmp<5)
	{
		segment_matnum=tmp;
	}
	else
	{
		if (segment_mtrxname[0]=='\0')
		{
			get_user_matrixname(segment_mtrxname,segment_matrix,segment_aa_xref,5,&segment_matnum,segmentmattext);
		}
		else segment_matnum=5;
	}

	calc_seg_exceptions();
	if(segment_exceptions) show_segment_exceptions();

	SetValue(seg_matrix_list,segment_matnum);
}