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authorThomas White <taw@bitwiz.org.uk>2015-05-10 23:33:14 +0200
committerThomas White <taw@physics.org>2015-05-19 13:57:51 +0200
commit26117fc5261b1f8a57cca3d854cda96817c09a6b (patch)
tree3cad4903287632c9a0423a526f7e47cf1ce01945 /src
parent0f07feaec6e2c96769ded00c7c31ed61bf7e019d (diff)
Debugging stuff
Diffstat (limited to 'src')
-rw-r--r--src/post-refinement.c25
1 files changed, 14 insertions, 11 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 57d7c5d9..a6631162 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -301,13 +301,12 @@ static void apply_shift(Crystal *cr, int k, double shift)
case GPARAM_OSF :
if ( isnan(shift) ) {
ERROR("Refusing nan shift of OSF\n");
- } else if (shift > 100.0 ) {
- ERROR("Refusing large (%e) OSF shift.\n", shift);
} else {
t = crystal_get_osf(cr);
t += shift;
if ( t < 0.0 ) {
ERROR("Refusing to make OSF negative.\n");
+ exit(0);
} else {
crystal_set_osf(cr, t);
}
@@ -347,7 +346,7 @@ static double pr_iterate(Crystal *cr, const RefList *full,
RefList *reflections;
double max_shift;
int nref = 0;
- const int verbose = 0;
+ const int verbose = 1;
int num_params = 0;
enum gparam rv[32];
double G, B;
@@ -424,6 +423,9 @@ static double pr_iterate(Crystal *cr, const RefList *full,
for ( k=0; k<num_params; k++ ) {
gradients[k] = gradient(cr, rv[k], refl, pmodel);
gradients[k] *= I_full / L;
+ if ( verbose ) {
+ STATUS("gradient %i: %e\n", k, gradients[k]);
+ }
}
for ( k=0; k<num_params; k++ ) {
@@ -474,8 +476,8 @@ static double pr_iterate(Crystal *cr, const RefList *full,
for ( param=0; param<num_params; param++ ) {
double shift = gsl_vector_get(shifts, param);
- apply_shift(cr, rv[param], shift);
if ( verbose ) STATUS("Shift %i: %e\n", param, shift);
+ apply_shift(cr, rv[param], shift);
if ( fabs(shift) > max_shift ) max_shift = fabs(shift);
}
@@ -581,28 +583,29 @@ static double all_gradients(Crystal *cr, const RefList *full)
static void check_gradient_stuff(Crystal *cr, const RefList *full)
{
int i;
- double old_osf = crystal_get_osf(cr);
+ double old_Bfac = crystal_get_Bfac(cr);
FILE *fh;
char tmp[256];
double last_v = 0.0;
- STATUS("initial osf = %f\n", old_osf);
+ STATUS("initial B = %e\n", old_Bfac);
snprintf(tmp, 255, "osf.dat");
fh = fopen(tmp, "w");
+ fprintf(fh, "Serial: %i\n", crystal_get_image(cr)->serial);
for ( i=0; i<2000; i++ ) {
double dev = guide_dev(cr, full);
- crystal_set_osf(cr, old_osf+(i-1000)*0.01);
- fprintf(fh, "%f %e %e %e\n", crystal_get_osf(cr),
+ crystal_set_Bfac(cr, old_Bfac+(i-1000)*0.01e-20);
+ fprintf(fh, "%e %e %e %e\n", crystal_get_Bfac(cr),
dev, all_gradients(cr, full),
dev-last_v);
last_v = dev;
}
fclose(fh);
- crystal_set_osf(cr, old_osf);
+ crystal_set_Bfac(cr, old_Bfac);
}
@@ -611,7 +614,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full,
{
double dev;
int i;
- const int verbose = 0;
+ const int verbose = 1;
struct prdata prdata;
prdata.refined = 0;
@@ -638,7 +641,7 @@ struct prdata pr_refine(Crystal *cr, const RefList *full,
cell_get_reciprocal(crystal_get_cell(cr), &asx, &asy, &asz,
&bsx, &bsy, &bsz, &csx, &csy, &csz);
- check_gradient_stuff(cr, full);
+ if ( verbose ) check_gradient_stuff(cr, full);
pr_iterate(cr, full, pmodel, no_scale, &prdata.n_filtered);
update_partialities(cr, pmodel);