aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
-rw-r--r--src/refine.c459
1 files changed, 214 insertions, 245 deletions
diff --git a/src/refine.c b/src/refine.c
index 3a61170..08408ac 100644
--- a/src/refine.c
+++ b/src/refine.c
@@ -9,7 +9,7 @@
*
*/
-#ifdef HAVE_CONFIG_H
+#if HAVE_CONFIG_H
#include <config.h>
#endif
@@ -37,17 +37,26 @@
/* Refine debug */
#define REFINE_DEBUG 1
+#define REFINE_DEBUG_MORE 0
-/* 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;
+/* REFINE_DEBUG_MORE depends on REFINE_DEBUG */
+#if !REFINE_DEBUG && REFINE_DEBUG_MORE
+#error You must enable REFINE_DEBUG to use REFINE_DEBUG_MORE
+#endif
+
+#define DELTA (0.0001e9)
typedef struct {
- signed int h; signed int k; signed int l;
- double dx; double dy; double dz;
+ signed int h; signed int k; signed int l; /* Indicies of reflection */
+ double dx; double dy; /* Deviation vector for this reflection in nm^-1 */
+ double xx; double xy; double xz; /* x,y,z components of "image x" */
+ double yx; double yy; double yz; /* x,y,z components of "image y" */
+
+ #if REFINE_DEBUG_MORE
+ int image; /* Image number this dev came from, for debugging purposes */
+ double rdx; double rdy;
+ #endif /* REFINE_DEBUG_MORE */
+
} Deviation;
void refine_do_sequence(ControlContext *ctx) {
@@ -113,7 +122,7 @@ void refine_do_sequence(ControlContext *ctx) {
}
-static double refine_mean_dev(Deviation *d, int nf, SimplexVertex *s, int i) {
+static double refine_mean_dev(Deviation *d, int nf, Basis *devcell, int disp) {
double fom = 0.0;
int f;
@@ -121,218 +130,134 @@ static double refine_mean_dev(Deviation *d, int nf, SimplexVertex *s, int i) {
for ( f=0; f<nf; f++ ) {
double xdf, ydf, zdf;
+ double dx, dy;
- xdf = d[f].h*s[i].dax + d[f].k*s[i].dbx + d[f].l*s[i].dcx;
- ydf = d[f].h*s[i].day + d[f].k*s[i].dby + d[f].l*s[i].dcy;
- zdf = d[f].h*s[i].daz + d[f].k*s[i].dbz + d[f].l*s[i].dcz;
- xdf -= d[f].dx;
- ydf -= d[f].dy;
- zdf -= d[f].dz;
+ /* Calculate 3D deviation vector */
+ xdf = d[f].h*devcell->a.x + d[f].k*devcell->b.x + d[f].l*devcell->c.x;
+ ydf = d[f].h*devcell->a.y + d[f].k*devcell->b.y + d[f].l*devcell->c.y;
+ zdf = d[f].h*devcell->a.z + d[f].k*devcell->b.z + d[f].l*devcell->c.z;
+
+ /* Project into original image */
+ dx = xdf*d[f].xx + ydf*d[f].xy + zdf*d[f].xz;
+ dy = xdf*d[f].yx + ydf*d[f].yy + zdf*d[f].yz;
+
+ dx -= d[f].dx;
+ dy -= d[f].dy;
+
+ #if REFINE_DEBUG_MORE
+ if ( disp ) {
+ d[f].rdx = dx;
+ d[f].rdy = dy;
+ printf("Image %2i ref %3i %3i %3i dev %8.5f %8.5f\n", d[f].image,
+ d[f].h, d[f].k, d[f].l, dx/DISPFACTOR, dy/DISPFACTOR);
+ }
+ #endif /* REFINE_DEBUG_MORE */
- fom += sqrt(xdf*xdf + ydf*ydf + zdf*zdf);
+ fom += sqrt(dx*dx + dy*dy);
}
-// return fabs(s[i].dax-10.0) + fabs(s[i].day-20.0) + fabs(s[i].dbx-30.0) + fabs(s[i].dby-40.0);
-
return fom/nf;
}
-static void refine_display_simplex(SimplexVertex sv) {
-
- printf("%9.6f %9.6f %9.6f %9.6f %9.6f %9.6f %9.6f %9.6f %9.6f\n",
- sv.dax/DISPFACTOR, sv.day/DISPFACTOR, sv.daz/DISPFACTOR,
- sv.dbx/DISPFACTOR, sv.dby/DISPFACTOR, sv.dbz/DISPFACTOR,
- sv.dcx/DISPFACTOR, sv.dcy/DISPFACTOR, sv.dcz/DISPFACTOR);
-
-}
-
-/* Expand the simplex across from vertex v_worst by factor 'fac'.
- * fac = -1 is a reflection
- * fac = +n is a 1d expansion
- */
-static void refine_simplex_transform(SimplexVertex *s, int v_worst, double fac) {
-
- SimplexVertex centre;
- int i, nv;
-
- /* Average the coordinates of the non-worst vertices to
- * get the centre of the opposite face. */
- centre.dax = 0.0; centre.day = 0.0; centre.daz = 0.0;
- centre.dbx = 0.0; centre.dby = 0.0; centre.dbz = 0.0;
- centre.dcx = 0.0; centre.dcy = 0.0; centre.dcz = 0.0;
- nv = 0;
- for ( i=0; i<=NUM_PARAMS; i++ ) {
- if ( i != v_worst ) {
- centre.dax += s[i].dax; centre.day += s[i].day; centre.daz += s[i].daz;
- centre.dbx += s[i].dbx; centre.dby += s[i].dby; centre.dbz += s[i].dbz;
- centre.dcx += s[i].dcx; centre.dcy += s[i].dcy; centre.dcz += s[i].dcz;
- nv++;
- }
+static void refine_cell_delta(Basis *devcell_try, int comp) {
+
+ switch ( comp ) {
+ case 0 : break;
+ case 1 : devcell_try->a.x += DELTA; break;
+ case 2 : devcell_try->a.y += DELTA; break;
+ case 3 : devcell_try->a.z += DELTA; break;
+ case 4 : devcell_try->b.x += DELTA; break;
+ case 5 : devcell_try->b.y += DELTA; break;
+ case 6 : devcell_try->b.z += DELTA; break;
+ case 7 : devcell_try->c.x += DELTA; break;
+ case 8 : devcell_try->c.y += DELTA; break;
+ case 9 : devcell_try->c.z += DELTA; break;
+ case 10 : devcell_try->a.x -= DELTA; break;
+ case 11 : devcell_try->a.y -= DELTA; break;
+ case 12 : devcell_try->a.z -= DELTA; break;
+ case 13 : devcell_try->b.x -= DELTA; break;
+ case 14 : devcell_try->b.y -= DELTA; break;
+ case 15 : devcell_try->b.z -= DELTA; break;
+ case 16 : devcell_try->c.x -= DELTA; break;
+ case 17 : devcell_try->c.y -= DELTA; break;
+ case 18 : devcell_try->c.z -= DELTA; break;
+ default : fprintf(stderr, "refine_cell_delta: argument out of range\n");
}
- centre.dax /= nv; centre.day /= nv; centre.daz /= nv;
- centre.dbx /= nv; centre.dby /= nv; centre.dbz /= nv;
- centre.dcx /= nv; centre.dcy /= nv; centre.dcz /= nv;
-
-// printf("Before transformation: ");
-// refine_display_simplex(s[v_worst]);
-
-// printf(" Midpoint: ");
-// refine_display_simplex(centre);
-
- /* Do the transformation */
- s[v_worst].dax = centre.dax + fac * (s[v_worst].dax - centre.dax);
- s[v_worst].day = centre.day + fac * (s[v_worst].day - centre.day);
- s[v_worst].daz = centre.daz + fac * (s[v_worst].daz - centre.daz);
- s[v_worst].dbx = centre.dbx + fac * (s[v_worst].dbx - centre.dbx);
- s[v_worst].dby = centre.dby + fac * (s[v_worst].dby - centre.dby);
- s[v_worst].dbz = centre.dbz + fac * (s[v_worst].dbz - centre.dbz);
- s[v_worst].dcx = centre.dcx + fac * (s[v_worst].dcx - centre.dcx);
- s[v_worst].dcy = centre.dcy + fac * (s[v_worst].dcy - centre.dcy);
- s[v_worst].dcz = centre.dcz + fac * (s[v_worst].dcz - centre.dcz);
-
- if ( REFINE_DEBUG ) {
- printf(" After transformation: ");
- refine_display_simplex(s[v_worst]);
- }
-
-}
-
-/* Contract vertex v of simplex s towards vertex v_best */
-static void refine_simplex_contract(SimplexVertex *s, int v, int v_best) {
-
- s[v].dax = s[v_best].dax + 0.5 * (s[v].dax - s[v_best].dax);
- s[v].day = s[v_best].day + 0.5 * (s[v].day - s[v_best].day);
- s[v].daz = s[v_best].daz + 0.5 * (s[v].daz - s[v_best].daz);
- s[v].dbx = s[v_best].dbx + 0.5 * (s[v].dbx - s[v_best].dbx);
- s[v].dby = s[v_best].dby + 0.5 * (s[v].dby - s[v_best].dby);
- s[v].dbz = s[v_best].dbz + 0.5 * (s[v].dbz - s[v_best].dbz);
- s[v].dcx = s[v_best].dcx + 0.5 * (s[v].dcx - s[v_best].dcx);
- s[v].dcy = s[v_best].dcy + 0.5 * (s[v].dcy - s[v_best].dcy);
- s[v].dcz = s[v_best].dcz + 0.5 * (s[v].dcz - s[v_best].dcz);
}
-static double refine_iteration(SimplexVertex *s, Deviation *d, int nf) {
+static void refine_test_confidence(Deviation *d, int nf) {
- int v_worst, v_best, v_second_worst, i;
- double fom_worst, fom_new, fom_best, fom_second_worst;
-
- /* Find the least favourable vertex of the simplex */
- v_worst = 0;
- fom_worst = 0.0;
- v_best = 0;
- fom_best = 100e9;
- v_second_worst = 0;
- fom_second_worst = 0.0;
- if ( REFINE_DEBUG ) printf("Vertex FoM/nm^-1\n");
- for ( i=0; i<=NUM_PARAMS; i++ ) {
-
- double fom;
-
- fom = refine_mean_dev(d, nf, s, i);
-
- if ( REFINE_DEBUG ) printf("%6i %8f\n", i, fom/DISPFACTOR);
- if ( fom > fom_worst ) {
- v_second_worst = v_worst;
- fom_second_worst = fom_worst;
- fom_worst = fom;
- v_worst = i;
- }
- if ( fom < fom_best ) {
- fom_best = fom;
- v_best = i;
- }
-
- }
- if ( REFINE_DEBUG ) printf("The worst vertex is number %i\n", v_worst);
-
- /* Reflect this vertex across the opposite face */
- refine_simplex_transform(s, v_worst, -1.0);
-
- /* Is the worst vertex any better? */
- fom_new = refine_mean_dev(d, nf, s, v_worst);
- if ( REFINE_DEBUG ) printf("New mean deviation for the worst vertex after reflection is %f nm^-1\n",
- fom_new/DISPFACTOR);
- if ( fom_new > fom_worst ) {
-
- double fom_new_new;
-
- /* It's worse than before. Contract in 1D and see if that helps. */
- if ( REFINE_DEBUG ) printf("Worse. Trying a 1D contraction...\n");
- /* Minus puts it back on the original side of the 'good' face */
- refine_simplex_transform(s, v_worst, -0.5);
- fom_new_new = refine_mean_dev(d, nf, s, v_worst);
- if ( REFINE_DEBUG ) printf("Mean deviation after 1D contraction is %f nm^-1\n",
- fom_new_new/DISPFACTOR);
- if ( fom_new_new > fom_second_worst ) {
-
- int i;
-
- if ( REFINE_DEBUG ) printf("Not as good as the second worst vertex: contracting around the "
- "best vertex (%i)\n", v_best);
- for ( i=0; i<=NUM_PARAMS; i++ ) {
- if ( i != v_best ) refine_simplex_contract(s, i, v_best);
- }
-
- }
-
- } else if ( fom_new < fom_worst ) {
-
- /* It's better. Try to expand in this direction */
- double fom_new_new;
- SimplexVertex save;
-
- if ( REFINE_DEBUG ) printf("This is better. Trying to expand...\n");
-
- save = s[v_worst];
- refine_simplex_transform(s, v_worst, 2.0); /* +ve means stay on this side of the 'good' face */
- /* Better? */
- fom_new_new = refine_mean_dev(d, nf, s, v_worst);
- if ( REFINE_DEBUG ) printf("Mean deviation after expansion is %f nm^-1\n", fom_new_new/DISPFACTOR);
- if ( fom_new_new > fom_new ) {
- /* "Got too confident" */
- s[v_worst] = save;
- if ( REFINE_DEBUG ) printf("Got too confident - reverting\n");
- } else {
- if ( REFINE_DEBUG ) printf("Better still. Great.\n");
- }
-
- } else {
-
- printf("No change!\n");
-
- }
-
- /* Check convergence and return */
- fom_worst = 0.0;
- fom_best = 100e9;
- for ( i=0; i<=NUM_PARAMS; i++ ) {
- double fom;
- fom = refine_mean_dev(d, nf, s, i);
- if ( fom > fom_worst ) {
- fom_worst = fom;
- }
- if ( fom < fom_best ) {
- fom_best = fom;
- }
- }
-
- printf("Simplex size: %e - %e = %e\n", fom_worst/DISPFACTOR, fom_best/DISPFACTOR, (fom_worst - fom_best)/DISPFACTOR);
-
- return fom_best;
+ Basis *devcell;
+ double val, new_val;
+
+ printf("Testing confidence...\n");
+
+ devcell = malloc(sizeof(Basis));
+ devcell->a.x = 0.0e9; devcell->b.x = 0.0e9; devcell->c.x = 0.0e9;
+ devcell->a.y = 0.0e9; devcell->b.y = 0.0e9; devcell->c.y = 0.0e9;
+ devcell->a.z = 0.0e9; devcell->b.z = 0.0e9; devcell->c.z = 0.0e9;
+ val = refine_mean_dev(d, nf, devcell, 0);
+
+ devcell->a.x = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("ax: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->a.x = 0.0;
+
+ devcell->a.y = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("ay: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->a.y = 0.0;
+
+ devcell->a.z = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("az: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->a.z = 0.0;
+
+ devcell->b.x = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("bx: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->b.x = 0.0;
+
+ devcell->b.y = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("by: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->b.y = 0.0;
+
+ devcell->b.z = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("bz: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->b.z = 0.0;
+
+ devcell->c.x = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("cx: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->c.x = 0.0;
+
+ devcell->c.y = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("cy: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->c.y = 0.0;
+
+ devcell->c.z = 1.0e9;
+ new_val = refine_mean_dev(d, nf, devcell, 0);
+ printf("cz: %10.8f\n", (new_val - val)/DISPFACTOR);
+ devcell->c.z = 0.0;
}
double refine_do_cell(ControlContext *ctx) {
- SimplexVertex s[10];
Deviation *d;
- double delta;
- int i, nf, f, it, maxiter;
- const double tol = 0.001e9; /* Stopping condition */
- //const double tol = 0.001; /* For testing */
+ int i, nf, f;
+ Basis *devcell;
+ Basis *devcell_try;
+ Basis *devcell_try_best;
+ double mean_dev;
+ double mean_dev_try;
+ int it;
if ( !ctx->cell_lattice ) {
displaywindow_error("No reciprocal unit cell has been found.", ctx->dw);
@@ -359,10 +284,14 @@ double refine_do_cell(ControlContext *ctx) {
if ( ctx->images->images[i].rflist->features[j].partner != NULL ) nf++;
}
+ #if REFINE_DEBUG
printf("%i features from image %i\n", nf, i);
+ #endif /* REFINE_DEBUG */
}
- if ( REFINE_DEBUG ) printf("RF: There are %i partnered features in total\n", nf);
+ #if REFINE_DEBUG
+ printf("RF: There are %i partnered features in total\n", nf);
+ #endif /* REFINE_DEBUG */
/* Initialise the 'deviation table' */
d = malloc(nf*sizeof(Deviation));
@@ -378,7 +307,6 @@ double refine_do_cell(ControlContext *ctx) {
ImageFeature *rf;
double dix, diy, dx, dy;
- double dlx, dly, dlz;
double old_x, old_y;
rf = &image->rflist->features[j];
@@ -391,23 +319,33 @@ double refine_do_cell(ControlContext *ctx) {
/* 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);
+ #if REFINE_DEBUG
+ printf("RF: Image %3i, feature %3i: %3i %3i %3i dev = %+9.5f %+9.5f px ",
+ i, j, d[f].h, d[f].k, d[f].l, dix, diy);
+ #endif /* REFINE_DEBUG */
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;
+ #if REFINE_DEBUG
double mod = sqrt(dx*dx + dy*dy)/DISPFACTOR;
- printf("=> %+10.5f %+10.5f %+10.5f nm^-1 (length %10.5f nm^1)\n", dlx/DISPFACTOR, dly/DISPFACTOR, dlz/DISPFACTOR, mod);
+ printf("=> %+10.5f %+10.5f nm^-1 (length %10.5f nm^1)\n", dx/DISPFACTOR, dy/DISPFACTOR, mod);
+ #endif /* REFINE_DEBUG */
+
+ d[f].dx = dx;
+ d[f].dy = dy;
- d[f].dx = dlx;
- d[f].dy = dly;
- d[f].dz = dlz;
+ /* Store plane normal for use in projection later */
+ mapping_rotate(1.0, 0.0, 0.0, &d[f].xx, &d[f].xy, &d[f].xz, image->omega, image->tilt);
+ mapping_rotate(0.0, 1.0, 0.0, &d[f].yx, &d[f].yy, &d[f].yz, image->omega, image->tilt);
+
+ #if REFINE_DEBUG_MORE
+ d[f].image = i;
+ #endif /* REFINE_DEBUG_MORE */
f++;
@@ -416,52 +354,83 @@ double refine_do_cell(ControlContext *ctx) {
}
assert( f == nf );
- /* Initialise the simplex */
- delta = 0.01e9;
- 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].day = delta;
- memcpy(&s[3], &s[0], sizeof(SimplexVertex)); s[3].dbx = delta;
- memcpy(&s[4], &s[0], sizeof(SimplexVertex)); s[4].dby = delta; /* 2d vertices first */
- memcpy(&s[5], &s[0], sizeof(SimplexVertex)); s[5].daz = delta;
- memcpy(&s[6], &s[0], sizeof(SimplexVertex)); s[6].dbz = delta;
- memcpy(&s[7], &s[0], sizeof(SimplexVertex)); s[7].dcx = delta;
- memcpy(&s[8], &s[0], sizeof(SimplexVertex)); s[8].dcy = delta;
- memcpy(&s[9], &s[0], sizeof(SimplexVertex)); s[9].dcz = delta;
-
- /* Iterate */
- maxiter = 10000;
- for ( it=0; it<maxiter; it++ ) {
-
- double conv;
+ /* Initial situation */
+ devcell = malloc(sizeof(Basis));
+ devcell->a.x = 0.0e9; devcell->b.x = 0.0e9; devcell->c.x = 0.0e9;
+ devcell->a.y = 0.0e9; devcell->b.y = 0.0e9; devcell->c.y = 0.0e9;
+ devcell->a.z = 0.0e9; devcell->b.z = 0.0e9; devcell->c.z = 0.0e9;
+ mean_dev = refine_mean_dev(d, nf, devcell, 0);
+ #if REFINE_DEBUG
+ printf("Initial mean deviation: %13.8f nm^1\n", mean_dev/DISPFACTOR);
+ #endif /* REFINE_DEBUG */
+
+ /* Test confidence */
+ refine_test_confidence(d, nf);
+
+ /* Determine direction of steepest gradient */
+ devcell_try = malloc(sizeof(Basis));
+ devcell_try_best = malloc(sizeof(Basis));
+ for ( it=1; it<=10000; it++ ) {
+
+ int found = 0;
+ int comp1, comp2;
- //for ( i=0; i<5; i++ ) {
- // refine_display_simplex(s[i]);
- //}
+ #if REFINE_DEBUG_MORE
+ refine_mean_dev(d, nf, devcell, 1);
+ printf("Iteration %i starts at dev %14.12f\n", it, mean_dev/DISPFACTOR);
+ printf("Current dev cell:\n");
+ printf("a = %8.5f %8.5f %8.5f\n",
+ devcell->a.x/DISPFACTOR, devcell->a.y/DISPFACTOR, devcell->a.z/DISPFACTOR);
+ printf("b = %8.5f %8.5f %8.5f\n",
+ devcell->b.x/DISPFACTOR, devcell->b.y/DISPFACTOR, devcell->b.z/DISPFACTOR);
+ printf("c = %8.5f %8.5f %8.5f\n",
+ devcell->c.x/DISPFACTOR, devcell->c.y/DISPFACTOR, devcell->c.z/DISPFACTOR);
+ #endif /* REFINE_DEBUG_MORE */
- if ( REFINE_DEBUG ) printf("------------------- Simplex method iteration %i -------------------\n", it);
- conv = refine_iteration(s, d, nf);
- if ( conv < tol ) {
- if ( REFINE_DEBUG ) printf("RF: Converged after %i iterations (%f nm^-1)\n", it,
- conv/DISPFACTOR);
+ for ( comp1=1; comp1<19; comp1++ ) {
+ for ( comp2=0; comp2<19; comp2++ ) {
+
+ memcpy(devcell_try, devcell, sizeof(Basis));
+ refine_cell_delta(devcell_try, comp1);
+ refine_cell_delta(devcell_try, comp2);
+ mean_dev_try = refine_mean_dev(d, nf, devcell_try, 0);
+
+ /* Improvement greater than the tolerance? */
+ if ( mean_dev_try < mean_dev ) {
+ mean_dev = mean_dev_try;
+ memcpy(devcell_try_best, devcell_try, sizeof(Basis));
+ found = 1;
+ }
+
+ }
+ }
+ if ( found ) {
+ memcpy(devcell, devcell_try_best, sizeof(Basis));
+ } else {
break;
}
-
+ #if REFINE_DEBUG
+ if ( !(it % 1000) ) {
+ printf("After %5i iterations: mean dev = %13.8f nm^1\n", it, mean_dev/DISPFACTOR);
+ }
+ #endif /* REFINE_DEBUG_MORE */
}
- if ( it == maxiter ) printf("RF: Did not converge.\n");
+ free(devcell_try);
+ free(devcell_try_best);
+ #if REFINE_DEBUG
+ printf("Final mean dev (%5i iterations) = %13.8f nm^1\n", it, mean_dev/DISPFACTOR);
+ #endif /* REFINE_DEBUG_MORE */
/* Apply the final values to the cell */
- ctx->cell->a.x += s[0].dax; ctx->cell->b.x += s[0].dbx; ctx->cell->c.x += s[0].dcx;
- ctx->cell->a.y += s[0].day; ctx->cell->b.y += s[0].dby; ctx->cell->c.y += s[0].dcy;
- ctx->cell->a.z += s[0].daz; ctx->cell->b.z += s[0].dbz; ctx->cell->c.z += s[0].dcz;
+ ctx->cell->a.x += devcell->a.x; ctx->cell->b.x += devcell->b.x; ctx->cell->c.x += devcell->c.x;
+ ctx->cell->a.y += devcell->a.y; ctx->cell->b.y += devcell->b.y; ctx->cell->c.y += devcell->c.y;
+ ctx->cell->a.z += devcell->a.z; ctx->cell->b.z += devcell->b.z; ctx->cell->c.z += devcell->c.z;
ctx->images->images[ctx->dw->cur_image].rflist = NULL;
reproject_lattice_changed(ctx);
displaywindow_update(ctx->dw);
- return refine_mean_dev(d, nf, s, 0);
+ return mean_dev;
}