diff options
author | Thomas White <taw@bitwiz.org.uk> | 2010-03-28 13:34:43 +0200 |
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committer | Thomas White <taw@bitwiz.org.uk> | 2010-03-28 13:34:43 +0200 |
commit | fede813224e32f690ba22c7f0a1f22d05b1de8a3 (patch) | |
tree | 95c50578e901d9cd3c4813828281db7ae28b23a7 /src/intensities.c | |
parent | f15dc3d8b88c7a4a7054309fbcd5756de8a7fc0b (diff) |
Move contents of intensities.{c,h} to peaks.{c,h}
Diffstat (limited to 'src/intensities.c')
-rw-r--r-- | src/intensities.c | 149 |
1 files changed, 0 insertions, 149 deletions
diff --git a/src/intensities.c b/src/intensities.c deleted file mode 100644 index b0eef542..00000000 --- a/src/intensities.c +++ /dev/null @@ -1,149 +0,0 @@ -/* - * intensities.c - * - * Extract intensities from patterns - * - * (c) 2006-2010 Thomas White <taw@physics.org> - * - * Part of CrystFEL - crystallography with a FEL - * - */ - - -#include <stdlib.h> -#include <math.h> -#include <stdio.h> -#include <assert.h> - -#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; x<image->width; x++ ) { - for ( y=0; y<image->height; 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; j<n_hits; j++ ) { - if ( (hits[j].h == h) && (hits[j].k == k) - && (hits[j].l == l) ) { - - if ( dist < hits[j].min_distance ) { - hits[j].min_distance = dist; - hits[j].x = x; - hits[j].y = y; - } - - found = 1; - - } - } - - if ( !found ) { - hits[n_hits].min_distance = dist; - hits[n_hits].x = x; - hits[n_hits].y = y; - hits[n_hits].h = h; - hits[n_hits].k = k; - hits[n_hits].l = l; - n_hits++; - assert(n_hits < MAX_HITS); - } - - } - } - - STATUS("Found %i reflections\n", n_hits); - - /* Explicit printf() used here (not normally allowed) because - * we really want to output to stdout */ - printf("New pattern: %7.5f %7.5f %7.5f %7.5f\n", - image->orientation.w, image->orientation.x, - image->orientation.y, image->orientation.z); - for ( i=0; i<n_hits; i++ ) { - - double intensity; - - /* Bounds check */ - if ( hits[i].x + 3 >= 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"); -} |