Write spectrum graph at end again

3 files changed, 21 insertions, 15 deletions

diff --git a/src/partialator.c b/src/partialator.c
index b708bd9f..3b489d74 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -1262,7 +1262,9 @@ int main(int argc, char *argv[])
 	/* Write final figures of merit (no rejection any more) */
 	show_all_residuals(crystals, n_crystals, full);
 	write_pgraph(full, crystals, n_crystals, -1, "");
-	STATUS("Final profile radius: %e\n", crystal_get_profile_radius(crystals[0]));
+	for ( i=0; i<n_crystals; i+=20 ) {
+		write_specgraph(crystals[i], full, -1, i);
+	}
 
 	/* Output results */
 	STATUS("Writing overall results to %s\n", outfile);
diff --git a/src/post-refinement.c b/src/post-refinement.c
index e85783fb..939f11b2 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -489,8 +489,8 @@ void try_reindex(Crystal *crin, const RefList *full)
 }
 
 
-static void write_specgraph(const RefList *full, Crystal *crystal, signed int in,
-                            const char *suff)
+void write_specgraph(Crystal *crystal, const RefList *full,
+                     signed int cycle, int serial)
 {
 	FILE *fh;
 	char tmp[256];
@@ -502,9 +502,9 @@ static void write_specgraph(const RefList *full, Crystal *crystal, signed int in
 	struct image *image = crystal_get_image(crystal);
 	char ins[5];
 
-	snprintf(tmp, 256, "pr-logs/specgraph%s.dat", suff);
+	snprintf(tmp, 256, "pr-logs/specgraph-crystal%i.dat", serial);
 
-	if ( in == 0 ) {
+	if ( cycle == 0 ) {
 		fh = fopen(tmp, "w");
 	} else {
 		fh = fopen(tmp, "a");
@@ -515,7 +515,7 @@ static void write_specgraph(const RefList *full, Crystal *crystal, signed int in
 		return;
 	}
 
-	if ( in == 0 ) {
+	if ( cycle == 0 ) {
 		fprintf(fh, "Image: %s %s\n",
 		        image->filename, get_event_string(image->event));
 		fprintf(fh, "khalf/m   1/d(m)  pcalc    pobs   iteration\n");
@@ -523,8 +523,8 @@ static void write_specgraph(const RefList *full, Crystal *crystal, signed int in
 
 	cell = crystal_get_cell(crystal);
 
-	if ( in >= 0 ) {
-		snprintf(ins, 4, "%i", in);
+	if ( cycle >= 0 ) {
+		snprintf(ins, 4, "%i", cycle);
 	} else {
 		ins[0] = 'F';
 		ins[1] = '\0';
@@ -610,8 +610,8 @@ static gsl_multimin_fminimizer *setup_minimiser(Crystal *cr, const RefList *full
 }
 
 
-static void write_gridscan(Crystal *cr, const RefList *full,
-                           int cycle, int serial)
+void write_gridscan(Crystal *cr, const RefList *full,
+                    signed int cycle, int serial)
 {
 	FILE *fh;
 	char fn[64];
@@ -713,9 +713,7 @@ static void do_pr_refine(Crystal *cr, const RefList *full,
 		char fn[64];
 
 		write_gridscan(cr, full, cycle, serial);
-
-		snprintf(fn, 63, "-crystal%i", serial);
-		write_specgraph(full, cr, cycle, fn);
+		write_specgraph(cr, full, cycle, serial);
 
 		snprintf(fn, 63, "pr-logs/crystal%i-cycle%i.log", serial, cycle);
 		fh = fopen(fn, "w");
diff --git a/src/post-refinement.h b/src/post-refinement.h
index 4b48dd57..13382623 100644
--- a/src/post-refinement.h
+++ b/src/post-refinement.h
@@ -3,11 +3,11 @@
  *
  * Post refinement
  *
- * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY,
+ * Copyright © 2012-2018 Deutsches Elektronen-Synchrotron DESY,
  *                       a research centre of the Helmholtz Association.
  *
  * Authors:
- *   2010-2015 Thomas White <taw@physics.org>
+ *   2010-2018 Thomas White <taw@physics.org>
  *
  * This file is part of CrystFEL.
  *
@@ -61,6 +61,12 @@ extern void refine_all(Crystal **crystals, int n_crystals,
                        RefList *full, int nthreads, PartialityModel pmodel,
                        int verbose, int cycle);
 
+extern void write_gridscan(Crystal *cr, const RefList *full,
+                           int cycle, int serial);
+
+extern void write_specgraph(Crystal *crystal, const RefList *full,
+                            signed int cycle, int serial);
+
 /* Exported so it can be poked by tests/pr_p_gradient_check */
 extern double gradient(Crystal *cr, int k, Reflection *refl,
                        PartialityModel pmodel);