diff options
Diffstat (limited to 'libcrystfel/src/predict-refine.c')
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 123 |
1 files changed, 13 insertions, 110 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index 86a37014..585df4f8 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -39,10 +39,7 @@ #include "cell-utils.h" #include "predict-refine.h" #include "profile.h" - -#ifdef HAVE_MILLEPEDE -#include <mille_c_wrap.h> -#endif +#include "crystfel-mille.h" /** \file predict-refine.h */ @@ -70,15 +67,6 @@ static const enum gparam rv[] = GPARAM_DETY, }; -struct reflpeak { - Reflection *refl; - struct imagefeature *peak; - double Ih; /* normalised */ - struct detgeom_panel *panel; /* panel the reflection appears on - * (we assume this never changes) */ -}; - - static void twod_mapping(double fs, double ss, double *px, double *py, struct detgeom_panel *p, double dx, double dy) { @@ -99,8 +87,8 @@ static double r_dev(struct reflpeak *rp) } -static double x_dev(struct reflpeak *rp, struct detgeom *det, - double dx, double dy) +double x_dev(struct reflpeak *rp, struct detgeom *det, + double dx, double dy) { /* Peak position term */ double xpk, ypk, xh, yh; @@ -112,8 +100,8 @@ static double x_dev(struct reflpeak *rp, struct detgeom *det, } -static double y_dev(struct reflpeak *rp, struct detgeom *det, - double dx, double dy) +double y_dev(struct reflpeak *rp, struct detgeom *det, + double dx, double dy) { /* Peak position term */ double xpk, ypk, xh, yh; @@ -573,76 +561,6 @@ static void free_rps_noreflist(struct reflpeak *rps, int n) } -static void write_mille(Mille *mille, int n, UnitCell *cell, - struct reflpeak *rps, struct image *image, - double dx, double dy) -{ -#ifdef HAVE_MILLEPEDE - int i; - float local_gradients[9]; - float global_gradients[6]; - int labels[6]; - - profile_start("mille-calc"); - - /* Spot x-position terms */ - for ( i=0; i<n; i++ ) { - - int j; - for ( j=0; j<9; j++ ) { - local_gradients[j] = x_gradient(rv[j], rps[i].refl, - cell, rps[i].panel); - } - - global_gradients[0] = x_gradient(GPARAM_DETX, rps[i].refl, - cell, rps[i].panel); - global_gradients[1] = x_gradient(GPARAM_DETY, rps[i].refl, - cell, rps[i].panel); - global_gradients[2] = x_gradient(GPARAM_CLEN, rps[i].refl, - cell, rps[i].panel); - labels[0] = 1; - labels[1] = 2; - labels[2] = 3; - - mille_add_measurement(mille, - 9, local_gradients, - 3, global_gradients, labels, - x_dev(&rps[i], image->detgeom, dx, dy), - 0.65*rps[i].panel->pixel_pitch); - } - - /* Spot y-position terms */ - for ( i=0; i<n; i++ ) { - - int j; - for ( j=0; j<9; j++ ) { - local_gradients[j] = y_gradient(rv[j], rps[i].refl, - cell, rps[i].panel); - } - - global_gradients[0] = y_gradient(GPARAM_DETX, rps[i].refl, - cell, rps[i].panel); - global_gradients[1] = y_gradient(GPARAM_DETY, rps[i].refl, - cell, rps[i].panel); - global_gradients[2] = y_gradient(GPARAM_CLEN, rps[i].refl, - cell, rps[i].panel); - labels[0] = 1; - labels[1] = 2; - labels[2] = 3; - - mille_add_measurement(mille, - 9, local_gradients, - 3, global_gradients, labels, - y_dev(&rps[i], image->detgeom, dx, dy), - 0.65*rps[i].panel->pixel_pitch); - } - - profile_end("mille-calc"); - -#endif /* HAVE_MILLEPEDE */ -} - - int refine_prediction(struct image *image, Crystal *cr, Mille *mille) { int n; @@ -725,10 +643,15 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) pred_residual(rps, n, image->detgeom, total_x, total_y)); crystal_add_notes(cr, tmp); + #ifdef HAVE_MILLEPEDE if ( mille != NULL ) { + profile_start("mille-calc"); write_mille(mille, n, crystal_get_cell(cr), rps, image, - total_x, total_y); + total_x, total_y, + image->detgeom->top_group, 0, 0); + profile_end("mille-calc"); } + #endif crystal_set_det_shift(cr, total_x, total_y); @@ -741,7 +664,7 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) crystal_set_det_shift(cr, orig_shift_x, orig_shift_y); #ifdef HAVE_MILLEPEDE if ( mille != NULL ) { - mille_delete_last_record(mille); + crystfel_mille_delete_last_record(mille); } #endif return 1; @@ -750,30 +673,10 @@ int refine_prediction(struct image *image, Crystal *cr, Mille *mille) #ifdef HAVE_MILLEPEDE if ( mille != NULL ) { profile_start("mille-write"); - mille_write_record(mille); + crystfel_mille_write_record(mille); profile_end("mille-write"); } #endif return 0; } - - -Mille *crystfel_mille_new(const char *outFileName, - int asBinary, - int writeZero) -{ - #ifdef HAVE_MILLEPEDE - return mille_new(outFileName, asBinary, writeZero); - #else - return NULL; - #endif -} - - -void crystfel_mille_free(Mille *m) -{ - #ifdef HAVE_MILLEPEDE - mille_free(m); - #endif -} |