bool update_forcefield(FILE *fplog,
int nfile,t_filenm fnm[],t_forcerec *fr,
int natoms,rvec x[],matrix box)
{
static int ntry,ntried;
int i,j;
bool bDone;
/* First time around we have to read the parameters */
if (nparm == 0) {
range = read_range(ftp2fn(efDAT,nfile,fnm),&nparm);
if (nparm == 0)
gmx_fatal(FARGS,"No correct parameter info in %s",ftp2fn(efDAT,nfile,fnm));
snew(param_val,nparm);
if (opt2bSet("-ga",nfile,fnm)) {
/* Genetic algorithm time */
ga = init_ga(fplog,opt2fn("-ga",nfile,fnm),nparm,range);
}
else {
/* Determine the grid size */
ntry = 1;
for(i=0; (i<nparm); i++)
ntry *= range[i].np;
ntried = 0;
fprintf(fplog,"Going to try %d different combinations of %d parameters\n",
ntry,nparm);
}
}
if (ga) {
update_ga(fplog,range,ga);
}
else {
/* Increment the counter
* Non-trivial, since this is nparm nested loops in principle
*/
for(i=0; (i<nparm); i++) {
if (param_val[i] < (range[i].np-1)) {
param_val[i]++;
for(j=0; (j<i); j++)
param_val[j] = 0;
ntried++;
break;
}
}
if (i == nparm) {
fprintf(fplog,"Finished with %d out of %d iterations\n",ntried+1,ntry);
return TRUE;
}
}
/* Now do the real updating */
update_ff(fr,nparm,range,param_val);
/* Update box and coordinates if necessary */
scale_box(natoms,x,box);
return FALSE;
}
void sip_rescan_matches(Tcl_Interp *interp,
seq_result *s_result,
int id,
int min_score)
{
int i, j;
double coords[2];
int index;
char *seq1, *seq2;
int seq1_len, seq2_len;
int score;
int start;
int x, y;
int index1, index2;
double wx0, wy0, wx1, wy1;
Tcl_Obj *graph_obj = (Tcl_Obj *) s_result->data;
element *e = s_result->e;
int result_id = s_result->id;
in_sim_spans *input = s_result->input;
double invert_y;
char cmd[1024];
plot_data *result;
Graph *graph;
double m, c, pos;
d_box bbox;
result = find_plot_data(e, result_id);
graph = Tcl_GetGraphFromObj(graph_obj);
if (result->hidden) {
return;
}
index1 = GetSeqNum(s_result->seq_id[HORIZONTAL]);
index2 = GetSeqNum(s_result->seq_id[VERTICAL]);
/* if either index is -1; the corresponding seq must have been deleted */
if ((index1 == -1) || (index2 == -1)) {
return;
}
seq1 = GetSeqSequence(index1);
seq2 = GetSeqSequence(index2);
seq1_len = GetSeqLength(index1);
seq2_len = GetSeqLength(index2);
#if 0
Tcl_GetCommandInfo(interp, output->raster_win, &info);
raster = (Tk_Raster*)info.clientData;
opts[0] = "-fg";
opts[1] = "purple";
opts[2] = NULL;
index = CreateDrawEnviron(interp, raster, 2, opts);
SetDrawEnviron(output->interp, raster, index);
RasterGetWorldScroll(raster, &wx0, &wy0, &wx1, &wy1);
#endif
start = (int)(input->win_length / 2);
/* printing */
for (i = 0; i < graph->p_arrays[0].n_pts; i++) {
x = graph->p_arrays[0].p_array[i].x - start;
y = graph->p_arrays[0].p_array[i].y - start;
for (j = 0; j < input->win_length; j++, x++, y++) {
if ((x < 1) || (y < 1) || (x > seq1_len) || (y > seq2_len)) {
continue;
}
score = score_matrix[char_lookup[seq1[x - 1]]]
[char_lookup[seq2[y - 1]]];
if (score >= min_score) {
/* printf("j %d x %d y %d score %d \n", j, x, y, score); */
printf("x %d y %d %d %d\n", x, y, score, min_score);
/*
coords[0] = x;
coords[1] = (int)wy1 - y + wy0;
*/
invert_y = graph->dim.y1 - y + graph->dim.y0;
sprintf(cmd, "%s create line %d %f %d %f -fill purple -width %d -tag rescan", e->win, x, invert_y,
x+1, invert_y+1, result->line_width);
if (TCL_ERROR == Tcl_Eval(interp, cmd))
printf("ERROR %s\n", interp->result);
/* RasterDrawPoints(raster, coords, 1); */
}
}
}
/* tk_RasterRefresh(raster); */
printf("dim %f %f\n", graph->dim.y1, graph->dim.y0);
sprintf(cmd, "%s create line %d %f %d %f -fill pink -width 10 -tag rescan", e->win, 500, graph->dim.y1 - 500+ graph->dim.y0, 500, graph->dim.y1 - 500+ graph->dim.y0);
Tcl_Eval(interp, cmd);
bbox = scale_box(e);
/* use the data min and max so all graphs are to their own scale */
if (e->orientation & HORIZONTAL) {
m = (e->world->visible->y2 - e->world->visible->y1) /
(e->world->total->y2 - e->world->total->y1);
c = e->world->visible->y2 - (m * e->world->total->y2);
bbox.y1 = m * graph->dim.y0 + c;
bbox.y2 = m * graph->dim.y1 + c;
}
if (e->orientation & VERTICAL) {
m = (e->world->visible->x2 - e->world->visible->x1) /
(e->world->total->x2 - e->world->total->x1);
c = e->world->visible->x2 - (m * e->world->total->x2);
/* note that graph->dim never changes orientation */
if (!(e->orientation & HORIZONTAL)) {
/* vertical only */
bbox.x1 = m * graph->dim.y0 + c;
bbox.x2 = m * graph->dim.y1 + c;
} else {
/* dot plot */
bbox.x1 = m * graph->dim.x0 + c;
bbox.x2 = m * graph->dim.x1 + c;
}
}
{
double x_origin, y_origin;
double sf_x, sf_y;
int p_x1, p_y1, p_x2, p_y2;
int i;
double w_x1, w_x2, w_y1, w_y2;
/* initialise world coords */
w_x1 = bbox.x1;
w_x2 = bbox.x2;
w_y1 = bbox.y1;
w_y2 = bbox.y2;
p_x1 = e->pixel->x;
p_x2 = e->pixel->x + e->pixel->width;
p_y1 = (double)e->pixel->y;
p_y2 = (double)e->pixel->y + e->pixel->height;
if (e->orientation & HORIZONTAL) {
p_x1 = e->c->column[e->column_index]->pixel->x;
p_x2 = e->c->column[e->column_index]->pixel->x + e->c->column[e->column_index]->pixel->width;
}
if (e->orientation & VERTICAL) {
p_y1 = e->c->row[e->row_index]->pixel->y;
p_y2 = e->c->row[e->row_index]->pixel->y + e->c->row[e->row_index]->pixel->height;
}
x_origin = calc_zoom_origin(w_x1, p_x1, w_x2, p_x2);
sf_x = calc_zoom_sf((double)p_x1, w_x1, p_x2, w_x2);
y_origin = calc_zoom_origin(w_y1, p_y1, w_y2, p_y2);
sf_y = calc_zoom_sf(p_y1, w_y1, p_y2, w_y2);
sprintf(cmd, "%s scale rescan %f %f %f %f \n",
e->win, x_origin, y_origin, sf_x, sf_y);
printf("scale %s\n", cmd);
Tcl_Eval(interp, cmd);
}
/*
e->scrollregion_func(interp, e, e->world->total,
e->c->column[e->column_index]->pixel,
e->c->row[e->row_index]->pixel);
*/
}
