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/*
* refine.c
*
* Refine the reconstruction
*
* (c) 2007-2008 Thomas White <taw27@cam.ac.uk>
*
* dtr - Diffraction Tomography Reconstruction
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <gtk/gtk.h>
#include <math.h>
#include <stdlib.h>
#include <stdio.h>
#include <assert.h>
#include <string.h>
#include "control.h"
#include "displaywindow.h"
#include "image.h"
#include "reproject.h"
#include "mapping.h"
/* A simplex is an array of ten of these */
typedef struct {
double dax; double dbx; double dcx;
double day; double dby; double dcy;
double daz; double dbz; double dcz;
} SimplexVertex;
typedef struct {
signed int h; signed int k; signed int l;
double dx; double dy; double dz;
} Deviation;
void refine_do_sequence(ControlContext *ctx) {
}
void refine_do_cell(ControlContext *ctx) {
SimplexVertex s[10];
Deviation *d;
const double delta = 0.1e9;
int i, nf, f, v_worst;
double fom_worst;
if ( !ctx->cell_lattice ) {
displaywindow_error("No reciprocal unit cell has been found.", ctx->dw);
return;
}
if ( ctx->images->n_images == 0 ) {
displaywindow_error("There are no images to refine against.", ctx->dw);
return;
}
/* Initialise the simplex */
s[0].dax = 0.0; s[0].dbx = 0.0; s[0].dcx = 0.0;
s[0].day = 0.0; s[0].dby = 0.0; s[0].dcy = 0.0;
s[0].daz = 0.0; s[0].dbz = 0.0; s[0].dcz = 0.0;
memcpy(&s[1], &s[0], sizeof(SimplexVertex)); s[1].dax = delta;
memcpy(&s[2], &s[0], sizeof(SimplexVertex)); s[2].dbx = delta;
memcpy(&s[3], &s[0], sizeof(SimplexVertex)); s[3].dcx = delta;
memcpy(&s[4], &s[0], sizeof(SimplexVertex)); s[4].day = delta;
memcpy(&s[5], &s[0], sizeof(SimplexVertex)); s[5].dby = delta;
memcpy(&s[6], &s[0], sizeof(SimplexVertex)); s[6].dcy = delta;
memcpy(&s[7], &s[0], sizeof(SimplexVertex)); s[7].daz = delta;
memcpy(&s[8], &s[0], sizeof(SimplexVertex)); s[8].dbz = delta;
memcpy(&s[9], &s[0], sizeof(SimplexVertex)); s[9].dcz = delta;
/* Create the table of indicies and deviations */
nf = 0;
for ( i=0; i<ctx->images->n_images; i++ ) {
int j;
if ( !ctx->images->images[i].rflist ) {
ctx->images->images[i].rflist = reproject_get_reflections(&ctx->images->images[i], ctx->cell_lattice);
}
for ( j=0; j<ctx->images->images[i].rflist->n_features; j++ ) {
if ( ctx->images->images[i].rflist->features[j].partner != NULL ) nf++;
}
}
printf("RF: There are %i partnered features in total\n", nf);
d = malloc(nf*sizeof(Deviation));
f = 0;
for ( i=0; i<ctx->images->n_images; i++ ) {
ImageRecord *image;
int j;
image = &ctx->images->images[i];
for ( j=0; j<ctx->images->images[i].features->n_features; j++ ) {
ImageFeature *rf;
double dix, diy, dx, dy;
double dlx, dly, dlz;
double old_x, old_y;
rf = &image->rflist->features[j];
if ( !rf->partner ) continue;
d[f].h = rf->reflection->h;
d[f].k = rf->reflection->k;
d[f].l = rf->reflection->l;
/* Determine the difference vector */
dix = rf->partner->x - rf->x;
diy = rf->partner->y - rf->y;
printf("RF: Feature %3i: %3i %3i %3i dev = %+9.5f %+9.5f px ", j, d[f].h, d[f].k, d[f].l, dix, diy);
old_x = rf->partner->x;
old_y = rf->partner->y;
rf->partner->x = dix + rf->partner->parent->x_centre;
rf->partner->y = diy + rf->partner->parent->y_centre;
mapping_scale(rf->partner, &dx, &dy);
mapping_rotate(dx, dy, 0.0, &dlx, &dly, &dlz, image->omega, image->tilt);
rf->partner->x = old_x;
rf->partner->y = old_y;
printf("=> %+10.5f %+10.5f %+10.5f nm^-1\n", dlx/1e9, dly/1e9, dlz/1e9);
d[f].dx = dlx;
d[f].dy = dly;
d[f].dz = dlz;
f++;
}
}
assert( f == nf );
/* Find the least favourable vertex of the simplex */
v_worst = 0;
fom_worst = 0;
for ( i=0; i<10; i++ ) {
double fom = 0;
int j;
for ( j=0; j<nf; j++ ) {
double xdev, ydev, zdev;
xdev = 0;
ydev = 0;
zdev = 0;
fom += sqrt(xdev*xdev + ydev*ydev + zdev*zdev);
}
}
ctx->images->images[ctx->dw->cur_image].rflist = NULL;
reproject_lattice_changed(ctx);
displaywindow_update(ctx->dw);
}
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