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-rw-r--r--src/dirax.c63
-rw-r--r--src/image.h9
-rw-r--r--src/index.c48
3 files changed, 98 insertions, 22 deletions
diff --git a/src/dirax.c b/src/dirax.c
index a9694f46..d18d1fa6 100644
--- a/src/dirax.c
+++ b/src/dirax.c
@@ -41,6 +41,8 @@
#define DIRAX_VERBOSE 0
+#define MAX_DIRAX_CELL_CANDIDATES (5)
+
typedef enum {
DIRAX_INPUT_NONE,
@@ -51,7 +53,8 @@ typedef enum {
static void dirax_parseline(const char *line, struct image *image)
{
- int rf, i;
+ int rf, i, di, acl, acl_nh;
+ float d;
#if DIRAX_VERBOSE
char *copy;
@@ -77,7 +80,7 @@ static void dirax_parseline(const char *line, struct image *image)
if ( line[i] == 'R' ) rf = 1;
if ( (line[i] == 'D') && rf ) {
image->dirax_read_cell = 1;
- image->indexed_cell = cell_new();
+ image->candidate_cells[image->ncells] = cell_new();
return;
}
i++;
@@ -86,31 +89,49 @@ static void dirax_parseline(const char *line, struct image *image)
/* Parse unit cell vectors as appropriate */
if ( image->dirax_read_cell == 1 ) {
/* First row of unit cell values */
- float ax, ay, az, d;
+ float ax, ay, az;
sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &ax, &ay, &az);
- cell_set_cartesian_a(image->indexed_cell,
+ cell_set_cartesian_a(image->candidate_cells[image->ncells],
ax*1e-10, ay*1e-10, az*1e-10);
image->dirax_read_cell++;
return;
} else if ( image->dirax_read_cell == 2 ) {
/* First row of unit cell values */
- float bx, by, bz, d;
+ float bx, by, bz;
sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &bx, &by, &bz);
- cell_set_cartesian_b(image->indexed_cell,
+ cell_set_cartesian_b(image->candidate_cells[image->ncells],
bx*1e-10, by*1e-10, bz*1e-10);
image->dirax_read_cell++;
return;
} else if ( image->dirax_read_cell == 3 ) {
/* First row of unit cell values */
- float cx, cy, cz, d;
+ float cx, cy, cz;
sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz);
- cell_set_cartesian_c(image->indexed_cell,
+ cell_set_cartesian_c(image->candidate_cells[image->ncells++],
cx*1e-10, cy*1e-10, cz*1e-10);
image->dirax_read_cell = 0;
return;
}
image->dirax_read_cell = 0;
+
+ if ( sscanf(line, "%i %i %f %f %f %f %f %f %i", &acl, &acl_nh,
+ &d, &d, &d, &d, &d, &d, &di) == 9 ) {
+ if ( acl_nh > image->best_acl_nh ) {
+
+ int i, found = 0;
+
+ for ( i=0; i<image->n_acls_tried; i++ ) {
+ if ( image->acls_tried[i] == acl ) found = 1;
+ }
+
+ if ( !found ) {
+ image->best_acl_nh = acl_nh;
+ image->best_acl = acl;
+ }
+
+ }
+ }
}
@@ -135,6 +156,8 @@ static void dirax_sendline(const char *line, struct image *image)
static void dirax_send_next(struct image *image)
{
+ char tmp[32];
+
switch ( image->dirax_step ) {
case 1 :
@@ -166,14 +189,32 @@ static void dirax_send_next(struct image *image)
break;
case 8 :
- /* Skip DirAx's 'acl' prompt */
- dirax_sendline("\n", image);
+ if ( image->best_acl_nh == 0 ) {
+ STATUS("No more cells to try.\n");
+ dirax_sendline("exit", image);
+ break;
+ }
+ snprintf(tmp, 31, "acl %i\n", image->best_acl);
+ image->acls_tried[image->n_acls_tried++] = image->best_acl;
+ dirax_sendline(tmp, image);
break;
case 9 :
dirax_sendline("cell\n", image);
break;
+ case 10 :
+ if ( image->n_acls_tried == MAX_DIRAX_CELL_CANDIDATES ) {
+ STATUS("That's enough cells.\n");
+ dirax_sendline("exit\n", image);
+ } else {
+ /* Go back round for another cell */
+ image->best_acl_nh = 0;
+ image->dirax_step = 6;
+ dirax_sendline("acl\n", image);
+ }
+ break;
+
default:
dirax_sendline("exit\n", image);
return;
@@ -349,6 +390,8 @@ void run_dirax(struct image *image)
image->dirax_step = 1; /* This starts the "initialisation" procedure */
image->dirax_read_cell = 0;
+ image->n_acls_tried = 0;
+ image->best_acl_nh = 0;
do {
diff --git a/src/image.h b/src/image.h
index 5715d570..dfd02d05 100644
--- a/src/image.h
+++ b/src/image.h
@@ -26,6 +26,9 @@
#include "detector.h"
+#define MAX_CELL_CANDIDATES (32)
+
+
/* Structure describing a feature in an image */
struct imagefeature {
@@ -71,6 +74,8 @@ struct image {
double *twotheta;
struct molecule *molecule;
UnitCell *indexed_cell;
+ UnitCell *candidate_cells[MAX_CELL_CANDIDATES];
+ int ncells;
struct detector det;
struct quaternion orientation;
@@ -94,6 +99,10 @@ struct image {
/* DirAx auto-indexing high-level stuff */
int dirax_step;
int dirax_read_cell;
+ int best_acl;
+ int best_acl_nh;
+ int acls_tried[MAX_CELL_CANDIDATES];
+ int n_acls_tried;
};
diff --git a/src/index.c b/src/index.c
index 713380e7..155e11e4 100644
--- a/src/index.c
+++ b/src/index.c
@@ -61,7 +61,6 @@ void index_pattern(struct image *image, IndexingMethod indm, int no_match,
int verbose)
{
int i;
- UnitCell *new_cell = NULL;
int nc = 0;
/* Map positions to 3D */
@@ -83,27 +82,52 @@ void index_pattern(struct image *image, IndexingMethod indm, int no_match,
write_drx(image);
+ image->ncells = 0;
+
/* Index (or not) as appropriate */
if ( indm == INDEXING_NONE ) return;
if ( indm == INDEXING_DIRAX ) run_dirax(image);
- if ( image->indexed_cell == NULL ) {
- STATUS("No cell found.\n");
+ if ( image->ncells == 0 ) {
+ STATUS("No candidate cells found.\n");
+ return;
+ }
+
+ if ( no_match ) {
+ image->indexed_cell = image->candidate_cells[0];
+ if ( verbose ) {
+ STATUS("--------------------\n");
+ STATUS("The indexed cell (matching not performed):\n");
+ cell_print(image->indexed_cell);
+ STATUS("--------------------\n");
+ }
return;
- } else if ( verbose ) {
- STATUS("--------------------\n");
- STATUS("The indexed cell (before matching):\n");
- cell_print(image->indexed_cell);
- STATUS("--------------------\n");
}
- if ( !no_match ) {
- new_cell = match_cell(image->indexed_cell,
+ for ( i=0; i<image->ncells; i++ ) {
+
+ UnitCell *new_cell = NULL;
+
+ if ( verbose ) {
+ STATUS("--------------------\n");
+ STATUS("Candidate cell %i (before matching):\n", i);
+ cell_print(image->candidate_cells[i]);
+ STATUS("--------------------\n");
+ }
+
+ new_cell = match_cell(image->candidate_cells[i],
image->molecule->cell, verbose);
- free(image->indexed_cell);
image->indexed_cell = new_cell;
if ( new_cell == NULL ) {
- STATUS("Cell found, but not matched.\n");
+ STATUS("Cell %i not matched.\n", i);
+ } else {
+ goto done;
}
+
+ }
+
+done:
+ for ( i=0; i<image->ncells; i++ ) {
+ free(image->candidate_cells[i]);
}
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-10 17:48:36 +0000