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-rw-r--r--src/dirax.c172
1 files changed, 47 insertions, 125 deletions
diff --git a/src/dirax.c b/src/dirax.c
index d27cdac..19a6e26 100644
--- a/src/dirax.c
+++ b/src/dirax.c
@@ -35,14 +35,12 @@
#include "displaywindow.h"
#include "reproject.h"
-
typedef enum {
DIRAX_INPUT_NONE,
DIRAX_INPUT_LINE,
DIRAX_INPUT_PROMPT
} DirAxInputType;
-
static void dirax_parseline(const char *line, ControlContext *ctx)
{
int i, rf;
@@ -58,14 +56,14 @@ static void dirax_parseline(const char *line, ControlContext *ctx)
if ( strstr(line, "reflections from file") ) {
displaywindow_error("DirAx can't understand this data.",
- ctx->dw);
+ ctx->dw);
return;
}
/* Is this the first line of a unit cell specification? */
rf = 0; i = 0;
while ( (i<strlen(line)) && ((line[i] == 'R')
- || (line[i] == 'D') || (line[i] == ' ')) ) {
+ || (line[i] == 'D') || (line[i] == ' ')) ) {
if ( line[i] == 'R' ) rf = 1;
if ( (line[i] == 'D') && rf ) {
ctx->dirax_read_cell = 1;
@@ -73,15 +71,12 @@ static void dirax_parseline(const char *line, ControlContext *ctx)
free(ctx->cell);
}
ctx->cell = malloc(sizeof(Basis));
- ctx->cell->a.x = 0.0;
- ctx->cell->a.y = 0.0;
- ctx->cell->a.z = 0.0;
- ctx->cell->b.x = 0.0;
- ctx->cell->b.y = 0.0;
- ctx->cell->b.z = 0.0;
- ctx->cell->c.x = 0.0;
- ctx->cell->c.y = 0.0;
- ctx->cell->c.z = 0.0;
+ ctx->cell->a.x = 0.0; ctx->cell->a.y = 0.0;
+ ctx->cell->a.z = 0.0;
+ ctx->cell->b.x = 0.0; ctx->cell->b.y = 0.0;
+ ctx->cell->b.z = 0.0;
+ ctx->cell->c.x = 0.0; ctx->cell->c.y = 0.0;
+ ctx->cell->c.z = 0.0;
return;
}
i++;
@@ -92,27 +87,24 @@ static void dirax_parseline(const char *line, ControlContext *ctx)
/* First row of unit cell values */
float x1, x2, x3;
sscanf(line, "%f %f %f", &x1, &x2, &x3);
- ctx->cell->a.x = x1*1e10;
- ctx->cell->b.x = x2*1e10;
- ctx->cell->c.x = x3*1e10;
+ ctx->cell->a.x = x1*1e10; ctx->cell->b.x = x2*1e10;
+ ctx->cell->c.x = x3*1e10;
ctx->dirax_read_cell++;
return;
} else if ( ctx->dirax_read_cell == 2 ) {
/* First row of unit cell values */
float y1, y2, y3;
sscanf(line, "%f %f %f", &y1, &y2, &y3);
- ctx->cell->a.y = y1*1e10;
- ctx->cell->b.y = y2*1e10;
- ctx->cell->c.y = y3*1e10;
+ ctx->cell->a.y = y1*1e10; ctx->cell->b.y = y2*1e10;
+ ctx->cell->c.y = y3*1e10;
ctx->dirax_read_cell++;
return;
} else if ( ctx->dirax_read_cell == 3 ) {
/* First row of unit cell values */
float z1, z2, z3;
sscanf(line, "%f %f %f", &z1, &z2, &z3);
- ctx->cell->a.z = z1*1e10;
- ctx->cell->b.z = z2*1e10;
- ctx->cell->c.z = z3*1e10;
+ ctx->cell->a.z = z1*1e10; ctx->cell->b.z = z2*1e10;
+ ctx->cell->c.z = z3*1e10;
printf("DX: Read a reciprocal unit cell\n");
displaywindow_update(ctx->dw);
reproject_lattice_changed(ctx);
@@ -123,7 +115,6 @@ static void dirax_parseline(const char *line, ControlContext *ctx)
ctx->dirax_read_cell = 0;
}
-
static void dirax_sendline(const char *line, ControlContext *ctx)
{
char *copy;
@@ -140,7 +131,6 @@ static void dirax_sendline(const char *line, ControlContext *ctx)
free(copy);
}
-
/* Send a "user" command to DirAx, failing if DirAx is not idle */
static void dirax_sendline_if_idle(const char *line, ControlContext *ctx)
{
@@ -152,7 +142,6 @@ static void dirax_sendline_if_idle(const char *line, ControlContext *ctx)
dirax_sendline(line, ctx);
}
-
static void dirax_send_next(ControlContext *ctx)
{
switch ( ctx->dirax_step ) {
@@ -182,7 +171,7 @@ static void dirax_send_next(ControlContext *ctx)
}
case 5 : {
- dirax_sendline("levelfit 200\n", ctx);
+ dirax_sendline("levelfit 300\n", ctx);
ctx->dirax_step++;
break;
}
@@ -207,7 +196,6 @@ static void dirax_send_next(ControlContext *ctx)
}
}
-
static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
ControlContext *ctx)
{
@@ -240,7 +228,7 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
/* See if there's a full line in the buffer yet */
for ( i=0; i<ctx->dirax_rbufpos-1; i++ ) {
- /* Means the last value looked at is rbufpos-2 */
+ /* Means the last value looked at is rbufpos-2 */
/* Is there a prompt in the buffer? */
if ( i+7 <= ctx->dirax_rbufpos ) {
@@ -255,7 +243,7 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
}
if ( (ctx->dirax_rbuffer[i] == '\r')
- && (ctx->dirax_rbuffer[i+1] == '\n') ) {
+ && (ctx->dirax_rbuffer[i+1] == '\n') ) {
block_ready = 1;
type = DIRAX_INPUT_LINE;
break;
@@ -281,11 +269,11 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
if ( block_buffer[0] == '\r' ) {
memmove(block_buffer,
- block_buffer+1, i);
+ block_buffer+1, i);
}
dirax_parseline(block_buffer,
- ctx);
+ ctx);
free(block_buffer);
endbit_length = i+2;
@@ -302,28 +290,29 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
}
default : {
- printf("DX: Unrecognised input "
- "mode (this never happens!)\n");
+ printf(
+ "DX: Unrecognised input mode (this never happens!)\n");
abort();
}
}
- /* Now the block's been parsed, it should
- * be forgotten about */
- memmove(ctx->dirax_rbuffer, ctx->dirax_rbuffer
- + endbit_length, ctx->dirax_rbuflen
- - endbit_length);
+ /* Now the block's been parsed, it should be
+ * forgotten about */
+ memmove(ctx->dirax_rbuffer,
+ ctx->dirax_rbuffer + endbit_length,
+ ctx->dirax_rbuflen - endbit_length);
/* Subtract the number of bytes removed */
ctx->dirax_rbufpos = ctx->dirax_rbufpos
- - endbit_length;
- new_rbuflen = ctx->dirax_rbuflen-endbit_length;
+ - endbit_length;
+ new_rbuflen = ctx->dirax_rbuflen
+ - endbit_length;
if ( new_rbuflen == 0 ) {
new_rbuflen = 256;
}
ctx->dirax_rbuffer = realloc(ctx->dirax_rbuffer,
- new_rbuflen);
+ new_rbuflen);
ctx->dirax_rbuflen = new_rbuflen;
} else {
@@ -332,10 +321,10 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
/* More buffer space is needed */
ctx->dirax_rbuffer = realloc(
- ctx->dirax_rbuffer,
- ctx->dirax_rbuflen + 256);
+ ctx->dirax_rbuffer,
+ ctx->dirax_rbuflen + 256);
ctx->dirax_rbuflen = ctx->dirax_rbuflen
- + 256;
+ + 256;
/* The new space gets used at the next
* read, shortly... */
@@ -349,81 +338,25 @@ static gboolean dirax_readable(GIOChannel *dirax, GIOCondition condition,
}
return TRUE;
-
}
-
void dirax_stop(ControlContext *ctx)
{
dirax_sendline_if_idle("end\n", ctx);
}
-
void dirax_rerun(ControlContext *ctx)
{
dirax_sendline_if_idle("go\n", ctx);
ctx->dirax_step = 7;
}
-
-static void dirax_send_random_selection(ReflectionList *r, int n, FILE *fh)
-{
- char *used;
- int i;
-
- used = malloc(n*sizeof(char));
-
- for ( i=0; i<n; i++ ) {
- used[i] = '-';
- }
-
- i = 0;
- while ( i < 1000 ) {
-
- Reflection *ref;
- int j;
- long long int ra;
-
- ra = ((long long int)random() * (long long int)n);
- ra /= RAND_MAX;
- if ( used[ra] == 'U' ) {
- printf("%lli - already used\n", ra);
- continue;
- }
-
- printf("Selected reflection %lli\n", ra);
-
- /* Dig out the correct reflection. A little faffy
- * because of the linked list */
- ref = r->reflections;
- for ( j=0; j<ra; j++ ) {
- ref = ref->next;
- }
-
- /* Limit resolution of reflections */
- if ( ( (ref->x/1e9)*(ref->x/1e9)
- + (ref->y/1e9)*(ref->y/1e9)
- + (ref->z/1e9)*(ref->z/1e9) ) > (20e9)*(20e9) )
- continue;
-
- fprintf(fh, "%10f %10f %10f %8f\n",
- ref->x/1e10, ref->y/1e10,
- ref->z/1e10, ref->intensity);
- used[ra] = 'U';
-
- i++;
-
- }
-}
-
-
void dirax_invoke(ControlContext *ctx)
{
FILE *fh;
Reflection *ref;
unsigned int opts;
int saved_stderr;
- int n;
if ( ctx->dirax ) {
dirax_rerun(ctx);
@@ -437,23 +370,12 @@ void dirax_invoke(ControlContext *ctx)
printf("DX: Couldn't open temporary file dtr.drx\n");
return;
}
- fprintf(fh, "%f\n", 0.5); /* Lie about the wavelength. DirAx can't
- * handle the truth. */
-
- n = ctx->reflectionlist->n_reflections;
- printf("DX: There are %i reflections - ", n);
- if ( n > 1000 ) {
- printf("sending a random selection to DirAx\n");
- dirax_send_random_selection(ctx->reflectionlist, n, fh);
- } else {
- printf("sending them all to DirAx\n");
- ref = ctx->reflectionlist->reflections;
- while ( ref ) {
- fprintf(fh, "%10f %10f %10f %8f\n",
- ref->x/1e10, ref->y/1e10,
- ref->z/1e10, ref->intensity);
- ref = ref->next;
- }
+ fprintf(fh, "%f\n", 0.5); /* Lie about the wavelength. */
+ ref = ctx->reflectionlist->reflections;
+ while ( ref ) {
+ fprintf(fh, "%10f %10f %10f %8f\n", ref->x/1e10, ref->y/1e10,
+ ref->z/1e10, ref->intensity);
+ ref = ref->next;
}
fclose(fh);
@@ -494,11 +416,12 @@ void dirax_invoke(ControlContext *ctx)
ctx->dirax_read_cell = 0;
ctx->dirax = g_io_channel_unix_new(ctx->dirax_pty);
g_io_add_watch(ctx->dirax, G_IO_IN | G_IO_HUP, (GIOFunc)dirax_readable,
- ctx);
+ ctx);
displaywindow_update_dirax(ctx, ctx->dw);
-}
+ return;
+}
/* Despite being part of the same module, this has very little to do with
* invoking DirAx */
@@ -527,14 +450,14 @@ ReflectionList *dirax_load(const char *filename)
if ( line[ptr] == '!' ) continue;
if ( line[ptr] == '\n' ) continue;
if ( line[ptr] == '\r' ) continue;
- if ( sscanf(line+ptr, "%f %f %f\n",
- &theta, &phib, &chib) == 3 ) {
+ if ( sscanf(line+ptr, "%f %f %f\n", &theta, &phib,
+ &chib) == 3 ) {
double s, x, y, z;
float blah, intensity;
- /* Try to find an intensity value. Use dummy value if
- * it fails */
+ /* Try to find an intensity value. Use dummy value
+ * if it fails */
if ( sscanf(line+ptr, "%f %f %f %f\n", &blah, &blah,
&blah, &intensity) != 4 ) {
intensity = 1.0;
@@ -571,12 +494,11 @@ ReflectionList *dirax_load(const char *filename)
fclose(fh);
return list;
-}
+}
int dirax_is_drxfile(const char *filename)
{
-
FILE *fh;
float lambda;
char line[256];
generated by cgit v1.2.3 (git 2.25.1) at 2024-05-17 10:32:06 +0000