static void strip_dssp(char *dsspfile,int nres,
bool bPhobres[],real t,
real *acc,FILE *fTArea,
t_matrix *mat,int average_area[])
{
static bool bFirst=TRUE;
static char *ssbuf;
FILE *tapeout;
static int xsize,frame;
char buf[STRLEN+1];
char SSTP;
int i,nr,iacc;
real iaccf,iaccb;
t_xpmelmt c;
tapeout=ffopen(dsspfile,"r");
/* Skip header */
do {
fgets2(buf,STRLEN,tapeout);
} while (strstr(buf,"KAPPA") == NULL);
if (bFirst) {
snew(ssbuf,nres+10);
}
iaccb=iaccf=0;
for(nr=0; (fgets2(buf,STRLEN,tapeout) != NULL); nr++) {
SSTP=buf[16]==' ' ? '~' : buf[16];
ssbuf[nr]=SSTP;
buf[39]='\0';
sscanf(&(buf[34]),"%d",&iacc);
acc[nr]=iacc;
average_area[nr]+=iacc;
if (bPhobres[nr])
iaccb+=iacc;
else
iaccf+=iacc;
}
ssbuf[nr]='\0';
if (bFirst) {
sprintf(mat->title,"Secondary structure");
mat->legend[0]=0;
sprintf(mat->label_x,"%s",time_label());
sprintf(mat->label_y,"Residue");
mat->bDiscrete=TRUE;
mat->ny=nr;
snew(mat->axis_y,nr);
for(i=0; i<nr; i++)
mat->axis_y[i]=i+1;
mat->axis_x=NULL;
mat->matrix=NULL;
xsize=0;
frame=0;
bFirst=FALSE;
}
if (frame>=xsize) {
xsize+=10;
srenew(mat->axis_x,xsize);
srenew(mat->matrix,xsize);
}
mat->axis_x[frame]=t;
snew(mat->matrix[frame],nr);
c.c2=0;
for(i=0; i<nr; i++) {
c.c1=ssbuf[i];
mat->matrix[frame][i] = max(0,searchcmap(mat->nmap,mat->map,c));
}
frame++;
mat->nx=frame;
if (fTArea)
fprintf(fTArea,"%10g %10g %10g\n",t,0.01*iaccb,0.01*iaccf);
fclose(tapeout);
}
static int strip_dssp(char *dsspfile,int nres,
bool bPhobres[],real t,
real *acc,FILE *fTArea,
t_matrix *mat,int average_area[])
{
static bool bFirst=TRUE;
static char *ssbuf;
FILE *tapeout;
static int xsize,frame;
char buf[STRLEN+1];
char SSTP;
int i,nr,iacc,nresidues;
int naccf,naccb; /* Count hydrophobic and hydrophilic residues */
real iaccf,iaccb;
t_xpmelmt c;
tapeout=ffopen(dsspfile,"r");
/* Skip header */
do {
fgets2(buf,STRLEN,tapeout);
} while (strstr(buf,"KAPPA") == NULL);
if (bFirst) {
/* Since we also have empty lines in the dssp output (temp) file,
* and some line content is saved to the ssbuf variable,
* we need more memory than just nres elements. To be shure,
* we allocate 2*nres-1, since for each chain there is a
* separating line in the temp file. (At most each residue
* could have been defined as a separate chain.) */
snew(ssbuf,2*nres-1);
}
iaccb=iaccf=0;
nresidues = 0;
naccf = 0;
naccb = 0;
for(nr=0; (fgets2(buf,STRLEN,tapeout) != NULL); nr++) {
if (buf[13] == '!') /* Chain separator line has '!' at pos. 13 */
SSTP='='; /* Chain separator sign '=' */
else
SSTP=buf[16]==' ' ? '~' : buf[16];
ssbuf[nr]=SSTP;
buf[39]='\0';
/* Only calculate solvent accessible area if needed */
if ((NULL != acc) && (buf[13] != '!'))
{
sscanf(&(buf[34]),"%d",&iacc);
acc[nr]=iacc;
/* average_area and bPhobres are counted from 0...nres-1 */
average_area[nresidues]+=iacc;
if (bPhobres[nresidues])
{
naccb++;
iaccb+=iacc;
}
else
{
naccf++;
iaccf+=iacc;
}
/* Keep track of the residue number (do not count chain separator lines '!') */
nresidues++;
}
}
ssbuf[nr]='\0';
if (bFirst) {
if (0 != acc)
fprintf(stderr, "%d residues were classified as hydrophobic and %d as hydrophilic.\n", naccb, naccf);
sprintf(mat->title,"Secondary structure");
mat->legend[0]=0;
sprintf(mat->label_x,"%s",time_label());
sprintf(mat->label_y,"Residue");
mat->bDiscrete=TRUE;
mat->ny=nr;
snew(mat->axis_y,nr);
for(i=0; i<nr; i++)
mat->axis_y[i]=i+1;
mat->axis_x=NULL;
mat->matrix=NULL;
xsize=0;
frame=0;
bFirst=FALSE;
}
if (frame>=xsize) {
xsize+=10;
srenew(mat->axis_x,xsize);
srenew(mat->matrix,xsize);
}
mat->axis_x[frame]=t;
snew(mat->matrix[frame],nr);
c.c2=0;
for(i=0; i<nr; i++) {
c.c1=ssbuf[i];
mat->matrix[frame][i] = max(0,searchcmap(mat->nmap,mat->map,c));
}
frame++;
mat->nx=frame;
if (fTArea)
fprintf(fTArea,"%10g %10g %10g\n",t,0.01*iaccb,0.01*iaccf);
fclose(tapeout);
/* Return the number of lines found in the dssp file (i.e. number
* of redidues plus chain separator lines).
* This is the number of y elements needed for the area xpm file */
return nr;
}