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authorThomas White <taw@physics.org>2018-02-16 15:16:25 +0100
committerThomas White <taw@physics.org>2018-02-27 17:12:42 +0100
commit98c233a97459eba3170901d186a07d16f6ed3eb2 (patch)
tree09ec81c821f5e0232830b428624c40a0ea28d8a0
parent6ac71ea6671b9bf4b5c8978603c84d4d49775d38 (diff)
Save multiple grid maps
-rw-r--r--src/post-refinement.c38
1 files changed, 31 insertions, 7 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index 0966d454..92059987 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -613,19 +613,30 @@ static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full
}
-void write_gridscan(Crystal *cr, const RefList *full,
- signed int cycle, int serial)
+static void write_grid(Crystal *cr, const RefList *full,
+ signed int cycle, int serial,
+ const enum gparam par1, const enum gparam par2,
+ const char *name)
{
FILE *fh;
char fn[64];
char ins[5];
- const enum gparam par1 = GPARAM_ANG1;
- const enum gparam par2 = GPARAM_WAVELENGTH;
gsl_multimin_fminimizer *min;
struct rf_priv priv;
+ int idx1, idx2;
+ int i;
min = setup_minimiser(cr, full, 0, serial, &priv);
+ idx1 = 99;
+ idx2 = 99;
+ for ( i=0; i<priv.f.n; i++ ) {
+ if ( priv.rv[i] == par1 ) idx1 = i;
+ if ( priv.rv[i] == par2 ) idx2 = i;
+ }
+ assert(idx1 != 99);
+ assert(idx2 != 99);
+
if ( cycle >= 0 ) {
snprintf(ins, 4, "%i", cycle);
} else {
@@ -633,7 +644,8 @@ void write_gridscan(Crystal *cr, const RefList *full,
ins[1] = '\0';
}
- snprintf(fn, 63, "pr-logs/grid-crystal%i-cycle%s.dat", serial, ins);
+ snprintf(fn, 63, "pr-logs/grid-crystal%i-cycle%s-%s.dat",
+ serial, ins, name);
fh = fopen(fn, "w");
if ( fh != NULL ) {
double v1, v2;
@@ -649,8 +661,8 @@ void write_gridscan(Crystal *cr, const RefList *full,
int first=1;
for ( v1=-5.0; v1<=5.0; v1+=0.2 ) {
double res;
- gsl_vector_set(min->x, 0, v1);
- gsl_vector_set(min->x, 3, v2);
+ gsl_vector_set(min->x, idx1, v1);
+ gsl_vector_set(min->x, idx2, v2);
res = residual_f(min->x, &priv);
if ( !first ) fprintf(fh, " ");
first = 0;
@@ -668,6 +680,18 @@ void write_gridscan(Crystal *cr, const RefList *full,
}
+void write_gridscan(Crystal *cr, const RefList *full,
+ signed int cycle, int serial)
+{
+ write_grid(cr, full, cycle, serial,
+ GPARAM_ANG1, GPARAM_ANG2, "ang1-ang2");
+ write_grid(cr, full, cycle, serial,
+ GPARAM_ANG1, GPARAM_WAVELENGTH, "ang1-wave");
+ write_grid(cr, full, cycle, serial,
+ GPARAM_R, GPARAM_WAVELENGTH, "R-wave");
+}
+
+
static void do_pr_refine(Crystal *cr, const RefList *full,
PartialityModel pmodel, int verbose, int serial,
int cycle)