static void convert_mat(t_matrix *mat,t_mat *rms)
{
int i,j;
rms->n1 = mat->nx;
matrix2real(mat,rms->mat);
/* free input xpm matrix data */
for(i=0; i<mat->nx; i++)
sfree(mat->matrix[i]);
sfree(mat->matrix);
for(i=0; i<mat->nx; i++)
for(j=i; j<mat->nx; j++) {
rms->sumrms += rms->mat[i][j];
rms->maxrms = max(rms->maxrms, rms->mat[i][j]);
if (j!=i)
rms->minrms = min(rms->minrms, rms->mat[i][j]);
}
rms->nn = mat->nx;
}
void write_combined_matrix(int ecombine, char *fn,
int nmat, t_matrix *mat1, t_matrix *mat2,
real *cmin,real *cmax)
{
int i, j, k, nlevels;
t_mapping *map=NULL;
FILE *out;
real **rmat1, **rmat2;
real rhi, rlo;
out = ffopen(fn, "w");
for(k=0; k<nmat; k++) {
if ( mat2[k].nx!=mat1[k].nx || mat2[k].ny!=mat1[k].ny )
gmx_fatal(FARGS,"Size of frame %d in 1st (%dx%d) and 2nd matrix (%dx%d) do"
" not match.\n",k,mat1[k].nx,mat1[k].ny,mat2[k].nx,mat2[k].ny);
printf("Combining two %dx%d matrices\n",mat1[k].nx,mat1[k].ny);
rmat1 = matrix2real(&mat1[k], NULL);
rmat2 = matrix2real(&mat2[k], NULL);
rlo=1e38;
rhi=-1e38;
for(j=0; j<mat1[k].ny; j++)
for(i=0; i<mat1[k].nx; i++) {
switch (ecombine) {
case ecAdd: rmat1[i][j] += rmat2[i][j]; break;
case ecSub: rmat1[i][j] -= rmat2[i][j]; break;
case ecMult: rmat1[i][j] *= rmat2[i][j]; break;
case ecDiv: rmat1[i][j] /= rmat2[i][j]; break;
default:
gmx_fatal(FARGS,"No such combination rule %d for matrices",ecombine);
}
rlo = min(rlo, rmat1[i][j]);
rhi = max(rhi, rmat1[i][j]);
}
if (cmin)
rlo = *cmin;
if (cmax)
rhi = *cmax;
nlevels = max(mat1[k].nmap,mat2[k].nmap);
if (rhi==rlo)
fprintf(stderr,
"combination results in uniform matrix (%g), no output\n",rhi);
/*
else if (rlo>=0 || rhi<=0)
write_xpm(out, mat1[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, rhi, rhi<=0?red:white, rhi<=0?white:blue,
&nlevels);
else
write_xpm3(out, mat2[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, 0, rhi, red, white, blue, &nlevels);
*/
else
write_xpm(out, mat1[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, rhi, white, black, &nlevels);
}
fclose(out);
}
void write_combined_matrix(int ecombine, const char *fn,
int nmat, t_matrix *mat1, t_matrix *mat2,
real *cmin, real *cmax)
{
int i, j, k, nlevels;
t_mapping *map = NULL;
FILE *out;
real **rmat1, **rmat2;
real rhi, rlo;
out = ffopen(fn, "w");
for (k = 0; k < nmat; k++)
{
if (mat2[k].nx != mat1[k].nx || mat2[k].ny != mat1[k].ny)
{
gmx_fatal(FARGS, "Size of frame %d in 1st (%dx%d) and 2nd matrix (%dx%d) do"
" not match.\n", k, mat1[k].nx, mat1[k].ny, mat2[k].nx, mat2[k].ny);
}
printf("Combining two %dx%d matrices\n", mat1[k].nx, mat1[k].ny);
rmat1 = matrix2real(&mat1[k], NULL);
rmat2 = matrix2real(&mat2[k], NULL);
if (NULL == rmat1 || NULL == rmat2)
{
gmx_fatal(FARGS, "Could not extract real data from %s xpm matrices. Note that, e.g.,\n"
"g_rms and g_mdmat provide such data, but not do_dssp.\n",
(NULL == rmat1 && NULL == rmat2) ? "both" : "one of the" );
}
rlo = 1e38;
rhi = -1e38;
for (j = 0; j < mat1[k].ny; j++)
{
for (i = 0; i < mat1[k].nx; i++)
{
switch (ecombine)
{
case ecAdd: rmat1[i][j] += rmat2[i][j]; break;
case ecSub: rmat1[i][j] -= rmat2[i][j]; break;
case ecMult: rmat1[i][j] *= rmat2[i][j]; break;
case ecDiv: rmat1[i][j] /= rmat2[i][j]; break;
default:
gmx_fatal(FARGS, "No such combination rule %d for matrices", ecombine);
}
rlo = min(rlo, rmat1[i][j]);
rhi = max(rhi, rmat1[i][j]);
}
}
if (cmin)
{
rlo = *cmin;
}
if (cmax)
{
rhi = *cmax;
}
nlevels = max(mat1[k].nmap, mat2[k].nmap);
if (rhi == rlo)
{
fprintf(stderr,
"combination results in uniform matrix (%g), no output\n", rhi);
}
/*
else if (rlo>=0 || rhi<=0)
write_xpm(out, mat1[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, rhi, rhi<=0?red:white, rhi<=0?white:blue,
&nlevels);
else
write_xpm3(out, mat2[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, 0, rhi, red, white, blue, &nlevels);
*/
else
{
write_xpm(out, mat1[k].flags, mat1[k].title, mat1[k].legend,
mat1[k].label_x, mat1[k].label_y,
mat1[k].nx, mat1[k].ny, mat1[k].axis_x, mat1[k].axis_y,
rmat1, rlo, rhi, white, black, &nlevels);
}
}
ffclose(out);
}
