/* * intensities.c * * Extract intensities from patterns * * (c) 2006-2010 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #include #include #include #include #include "image.h" #include "intensities.h" #include "cell.h" #include "sfac.h" #include "diffraction.h" #define MAX_HITS (1024) struct reflhit { signed int h; signed int k; signed int l; double min_distance; int x; int y; }; static double sum_nearby_points(float *data, int width, int x, int y) { int dx, dy; double intensity = 0; for ( dx=-3; dx<=3; dx++ ) { for ( dy=-3; dy<=3; dy++ ) { intensity += data[(x+dx) + width*(y+dy)]; } } return intensity; } void output_intensities(struct image *image, UnitCell *cell) { int x, y; double ax, ay, az; double bx, by, bz; double cx, cy, cz; struct reflhit hits[MAX_HITS]; int n_hits = 0; int i; cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); for ( x=0; xwidth; x++ ) { for ( y=0; yheight; y++ ) { double hd, kd, ld; /* Indices with decimal places */ double dh, dk, dl; /* Distances in h,k,l directions */ signed int h, k, l; struct rvec q; double dist; int found = 0; int j; q = get_q(image, x, y, 1, NULL, 1.0/image->lambda); hd = q.u * ax + q.v * ay + q.w * az; kd = q.u * bx + q.v * by + q.w * bz; ld = q.u * cx + q.v * cy + q.w * cz; h = (signed int)rint(hd); k = (signed int)rint(kd); l = (signed int)rint(ld); dh = hd - h; dk = kd - k; dl = ld - l; dist = sqrt(pow(dh, 2.0) + pow(dk, 2.0) + pow(dl, 2.0)); if ( dist > 0.1 ) continue; for ( j=0; jorientation.w, image->orientation.x, image->orientation.y, image->orientation.z); for ( i=0; i= image->width ) continue; if ( hits[i].x - 3 < 0 ) continue; if ( hits[i].y + 3 >= image->height ) continue; if ( hits[i].y - 3 < 0 ) continue; intensity = sum_nearby_points(image->data, image->width, hits[i].x, hits[i].y); printf("%3i %3i %3i %6f (at %i,%i)\n", hits[i].h, hits[i].k, hits[i].l, intensity, hits[i].x, hits[i].y); } /* Blank line at end */ printf("\n"); }