From a90da1791f73b8b9ddcca28e1865c6ae17a78db2 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Thu, 19 Nov 2009 14:45:03 +0100
Subject: Tidy up floating-point precision

---
 src/sfac.c |  7 +++++--
 src/sfac.h | 10 +++++-----
 2 files changed, 10 insertions(+), 7 deletions(-)

(limited to 'src')

diff --git a/src/sfac.c b/src/sfac.c
index 42aa72ce..ffe98f11 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -228,7 +228,8 @@ struct molecule *load_molecule()
 		char el[4];
 		int j, r;
 		int done = 0;
-		float x, y, z, occ, B;
+		float xf, yf, zf, occf, Bf;
+		double x, y, z, occ, B;
 		char *coords;
 
 		rval = fgets(line, 1023, fh);
@@ -248,11 +249,13 @@ struct molecule *load_molecule()
 		}
 
 		coords = line + 29;
-		r = sscanf(coords, "%f %f %f %f %f", &x, &y, &z, &occ, &B);
+		r = sscanf(coords, "%f %f %f %f %f", &xf, &yf, &zf, &occf, &Bf);
 		if ( r != 5 ) {
 			fprintf(stderr, "WTF?\n");
 			abort();
 		}
+		/* Promote to double precision */
+		x = xf;  y = yf;  z = zf;  occ = occf;  B = Bf;
 
 		for ( j=0; j<mol->n_species; j++ ) {
 
diff --git a/src/sfac.h b/src/sfac.h
index 81b90234..725ebff9 100644
--- a/src/sfac.h
+++ b/src/sfac.h
@@ -24,11 +24,11 @@ struct mol_species
 	char species[4];    /* Species name */
 	int n_atoms;        /* Number of atoms of this species */
 
-	float x[32*1024];
-	float y[32*1024];
-	float z[32*1024];
-	float occ[32*1024];
-	float B[32*1024];
+	double x[32*1024];
+	double y[32*1024];
+	double z[32*1024];
+	double occ[32*1024];
+	double B[32*1024];
 };
 
 
-- 
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