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authorThomas White <taw@physics.org>2015-05-06 16:42:24 +0200
committerThomas White <taw@physics.org>2015-05-06 16:42:24 +0200
commitd1e428f1f456d4872c8a7c18b048829ebfd51f73 (patch)
treebdfb41c1c41f5ee619a66287d7b0563e5c05f635 /src
parent4f5fe4915b36d30799f446e2e66ced25fc948d00 (diff)
partialator: Make the gradients indirect, for runtime choice of parameters to refine
Diffstat (limited to 'src')
-rw-r--r--src/post-refinement.c43
1 files changed, 29 insertions, 14 deletions
diff --git a/src/post-refinement.c b/src/post-refinement.c
index a532cd07..e98f7253 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -3,11 +3,11 @@
*
* Post refinement
*
- * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
* a research centre of the Helmholtz Association.
*
* Authors:
- * 2010-2014 Thomas White <taw@physics.org>
+ * 2010-2015 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -54,9 +54,6 @@
/* Maximum number of iterations of NLSq to do for each image per macrocycle. */
#define MAX_CYCLES (10)
-/* Number of parameters to refine, in the order they appear in the enum */
-#define NUM_PARAMS (9)
-
/* Returns dp(gauss)/dr at "r" */
static double gaussian_fraction_gradient(double r, double R)
{
@@ -311,13 +308,31 @@ static double pr_iterate(Crystal *cr, const RefList *full,
double max_shift;
int nref = 0;
const int verbose = 0;
+ int num_params = 0;
+ enum gparam rv[32];
*n_filtered = 0;
+ /* If partiality model is anything other than "unity", refine all the
+ * geometrical parameters */
+ if ( pmodel != PMODEL_UNITY ) {
+ rv[num_params++] = GPARAM_ASX;
+ rv[num_params++] = GPARAM_ASY;
+ rv[num_params++] = GPARAM_ASZ;
+ rv[num_params++] = GPARAM_BSX;
+ rv[num_params++] = GPARAM_BSY;
+ rv[num_params++] = GPARAM_BSZ;
+ rv[num_params++] = GPARAM_CSX;
+ rv[num_params++] = GPARAM_CSY;
+ rv[num_params++] = GPARAM_CSZ;
+ }
+
+ STATUS("Refining %i parameters.\n", num_params);
+
reflections = crystal_get_reflections(cr);
- M = gsl_matrix_calloc(NUM_PARAMS, NUM_PARAMS);
- v = gsl_vector_calloc(NUM_PARAMS);
+ M = gsl_matrix_calloc(num_params, num_params);
+ v = gsl_vector_calloc(num_params);
/* Construct the equations, one per reflection in this image */
for ( refl = first_refl(reflections, &iter);
@@ -331,7 +346,7 @@ static double pr_iterate(Crystal *cr, const RefList *full,
int k;
double p, l;
Reflection *match;
- double gradients[NUM_PARAMS];
+ double gradients[num_params];
/* Find the full version */
get_indices(refl, &ha, &ka, &la);
@@ -355,16 +370,16 @@ static double pr_iterate(Crystal *cr, const RefList *full,
w = pow(w, -1.0);
/* Calculate all gradients for this reflection */
- for ( k=0; k<NUM_PARAMS; k++ ) {
- gradients[k] = p_gradient(cr, k, refl, pmodel) * l;
+ for ( k=0; k<num_params; k++ ) {
+ gradients[k] = p_gradient(cr, rv[k], refl, pmodel) * l;
}
- for ( k=0; k<NUM_PARAMS; k++ ) {
+ for ( k=0; k<num_params; k++ ) {
int g;
double v_c, v_curr;
- for ( g=0; g<NUM_PARAMS; g++ ) {
+ for ( g=0; g<num_params; g++ ) {
double M_c, M_curr;
@@ -406,9 +421,9 @@ static double pr_iterate(Crystal *cr, const RefList *full,
shifts = solve_svd(v, M, n_filtered, verbose);
if ( shifts != NULL ) {
- for ( param=0; param<NUM_PARAMS; param++ ) {
+ for ( param=0; param<num_params; param++ ) {
double shift = gsl_vector_get(shifts, param);
- apply_shift(cr, param, shift);
+ apply_shift(cr, rv[param], shift);
//STATUS("Shift %i: %e\n", param, shift);
if ( fabs(shift) > max_shift ) max_shift = fabs(shift);
}