From 489f3cc945fc8d74237f4447636268fc44d60aaa Mon Sep 17 00:00:00 2001
From: Thomas White <taw@bitwiz.org.uk>
Date: Wed, 4 Mar 2009 23:23:52 +0000
Subject: More cosmetics

---
 main.c | 39 +++++++++++++++++++++++----------------
 1 file changed, 23 insertions(+), 16 deletions(-)

diff --git a/main.c b/main.c
index d7c3e23..19912ed 100644
--- a/main.c
+++ b/main.c
@@ -287,13 +287,13 @@ int main(void)
 		printf("chisq/dof = %g / %g = %g\n",  pow(chi, 2.0), dof,
 							pow(chi, 2.0) / dof);
 
-		printf("\nI think the unit cell is:\n");
-		printf("\t\ta      = %8.5f +/- %8.5f\n", FIT(0), c*ERR(0));
-		printf("\t\tb      = %8.5f +/- %8.5f\n", FIT(1), c*ERR(1));
-		printf("\t\tc      = %8.5f +/- %8.5f\n", FIT(2), c*ERR(2));
-		printf("\t\talpha  = %8.5f +/- %8.5f\n", FIT(3), c*ERR(3));
-		printf("\t\t beta  = %8.5f +/- %8.5f\n", FIT(4), c*ERR(4));
-		printf("\t\tgamma  = %8.5f +/- %8.5f\n\n", FIT(5), c*ERR(5));
+		printf("\nI think the unit cell is:\n\n");
+		printf("\t\t    a = %8.5f +/- %8.5f\n", FIT(0), c*ERR(0));
+		printf("\t\t    b = %8.5f +/- %8.5f\n", FIT(1), c*ERR(1));
+		printf("\t\t    c = %8.5f +/- %8.5f\n", FIT(2), c*ERR(2));
+		printf("\t\talpha = %8.5f +/- %8.5f\n", FIT(3), c*ERR(3));
+		printf("\t\t beta = %8.5f +/- %8.5f\n", FIT(4), c*ERR(4));
+		printf("\t\tgamma = %8.5f +/- %8.5f\n\n", FIT(5), c*ERR(5));
 	}
 
 	gsl_multifit_fdfsolver_free(s);
@@ -307,27 +307,34 @@ int main(void)
 	cell.ga = FIT(5);
 
 	printf("\nYour measurements when calculated with my cell are:\n");
-	printf("--------------------------------------------------------------\n");
-	printf(" h1  k1  l1   h2  k2  l2    Spacing   Angle          ESD\n");
-	printf("--------------------------------------------------------------\n");
+	printf("--------------------------------------------------------------------\n");
+	printf(" h1  k1  l1   h2  k2  l2    Spacing   Angle   Deviation\n");
+	printf("--------------------------------------------------------------------\n");
 	for ( i=0; i<n; i++ ) {
+		double dev, dr;
 		printf("%3i %3i %3i  ", vals[i].h1, vals[i].k1, vals[i].l1);
 		if ( is_dspacing(vals[i]) ) {
-			printf("  -   -   -   %8.5f    -     ",
-				crystal_calc(vals[i], cell));
+			double val;
+			val = crystal_calc(vals[i], cell);
+			printf("  -   -   -   %8.5f    -     ", val);
+			dev = val - vals[i].meas;
+			dr = dev / vals[i].meas;
 		} else {
+			double val;
+			val = RAD2DEG(crystal_calc(vals[i], cell));
 			printf("%3i %3i %3i        -    %8.5f", vals[i].h2,
-				vals[i].k2, vals[i].l2,
-				RAD2DEG(crystal_calc(vals[i], cell)));
+				vals[i].k2, vals[i].l2, val);
+			dev = val - RAD2DEG(vals[i].meas);
+			dr = dev / RAD2DEG(vals[i].meas);
 		}
-		printf(" +/- %8.5f", vals[i].esd);
+		printf(" %+8.5f (%5.3f%%)", dev, fabs(dr*100.0));
 		if ( !is_dspacing(vals[i]) ) {
 			printf(" deg\n");
 		} else {
 			printf(" nm\n");
 		}
 	}
-	printf("--------------------------------------------------------------\n");
+	printf("--------------------------------------------------------------------\n");
 
 
 	return 0;
-- 
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