From 9d689af8e563441560fa0b7bde3a8c2d2093fb15 Mon Sep 17 00:00:00 2001 From: taw27 Date: Fri, 7 Dec 2007 18:44:06 +0000 Subject: Save lattice parameters with reflection data git-svn-id: svn://cook.msm.cam.ac.uk:745/diff-tomo/dtr@228 bf6ca9ba-c028-0410-8290-897cf20841d1 --- src/intensities.c | 17 +++++++++++++++-- 1 file changed, 15 insertions(+), 2 deletions(-) (limited to 'src/intensities.c') diff --git a/src/intensities.c b/src/intensities.c index 8c02592..d5f345d 100644 --- a/src/intensities.c +++ b/src/intensities.c @@ -18,6 +18,8 @@ #include "image.h" #include "reproject.h" #include "displaywindow.h" +#include "utils.h" +#include "basis.h" /* Extract integrated reflection intensities by estimating the spike function * based on the observed intensity and the calculated excitation error from @@ -108,12 +110,23 @@ void intensities_extract(ControlContext *ctx) { } -static int intensities_do_save(ReflectionList *integrated, const char *filename) { +static int intensities_do_save(ReflectionList *integrated, Basis *cell, const char *filename) { FILE *fh; Reflection *reflection; + UnitCell rcell; fh = fopen(filename, "w"); + + rcell = basis_get_cell(cell); + fprintf(fh, "a %12.8f\n", rcell.a*1e9); + fprintf(fh, "b %12.8f\n", rcell.b*1e9); + fprintf(fh, "c %12.8f\n", rcell.c*1e9); + fprintf(fh, "alpha %12.8f\n", rad2deg(rcell.alpha)); + fprintf(fh, "beta %12.8f\n", rad2deg(rcell.beta)); + fprintf(fh, "gamma %12.8f\n", rad2deg(rcell.gamma)); + + reflection = integrated->reflections; while ( reflection ) { fprintf(fh, "%3i %3i %3i %12.8f\n", reflection->h, reflection->k, reflection->l, reflection->intensity); @@ -130,7 +143,7 @@ static gint intensities_save_response(GtkWidget *widget, gint response, ControlC if ( response == GTK_RESPONSE_ACCEPT ) { char *filename; filename = gtk_file_chooser_get_filename(GTK_FILE_CHOOSER(widget)); - if ( intensities_do_save(ctx->integrated, filename) ) { + if ( intensities_do_save(ctx->integrated, ctx->cell, filename) ) { displaywindow_error("Failed to save cache file.", ctx->dw); } g_free(filename); -- cgit v1.2.3