From 5948c1cdb1166475f6be900b00ea663dca77d8c3 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@bitwiz.org.uk>
Date: Thu, 9 Dec 2010 13:44:34 -0700
Subject: Read fixed-width fields properly in load_cell_from_pdb()

---
 src/cell.c | 24 +++++++++++++++++++-----
 src/sfac.c | 16 +---------------
 2 files changed, 20 insertions(+), 20 deletions(-)

(limited to 'src')

diff --git a/src/cell.c b/src/cell.c
index c1dce498..826b003e 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -867,14 +867,28 @@ UnitCell *load_cell_from_pdb(const char *filename)
 		if ( strncmp(line, "CRYST1", 6) == 0 ) {
 
 			float a, b, c, al, be, ga;
-			int r;
+			char as[10], bs[10], cs[10];
+			char als[8], bes[8], gas[8];
 			char *sym;
+			int r;
+
+			memcpy(as, line+6, 9);    as[9] = '\0';
+			memcpy(bs, line+15, 9);   bs[9] = '\0';
+			memcpy(cs, line+24, 9);   cs[9] = '\0';
+			memcpy(als, line+33, 7);  als[7] = '\0';
+			memcpy(bes, line+40, 7);  bes[7] = '\0';
+			memcpy(gas, line+47, 7);  gas[7] = '\0';
+
+			r = sscanf(as, "%f", &a);
+			r += sscanf(bs, "%f", &b);
+			r += sscanf(cs, "%f", &c);
+			r += sscanf(als, "%f", &al);
+			r += sscanf(bes, "%f", &be);
+			r += sscanf(gas, "%f", &ga);
 
-			r = sscanf(line+7, "%f %f %f %f %f %f\n",
-			           &a, &b, &c, &al, &be, &ga);
 			if ( r != 6 ) {
-				ERROR("Couldn't understand CRYST1 line\n");
-				return NULL;
+				STATUS("Couldn't understand CRYST1 line.\n");
+				continue;
 			}
 
 			cell = cell_new_from_parameters(a*1e-10,
diff --git a/src/sfac.c b/src/sfac.c
index c56097a4..436544c8 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -347,21 +347,6 @@ struct molecule *load_molecule(const char *filename)
 
 		rval = fgets(line, 1023, fh);
 
-		if ( strncmp(line, "CRYST1", 6) == 0 ) {
-
-			float a, b, c, al, be, ga;
-
-			r = sscanf(line+7, "%f %f %f %f %f %f",
-			           &a, &b, &c, &al, &be, &ga);
-
-			mol->cell = cell_new_from_parameters(a*1e-10,
-			                                     b*1e-10, c*1e-10,
-	                                                     deg2rad(al),
-	                                                     deg2rad(be),
-	                                                     deg2rad(ga));
-
-		}
-
 		/* Only interested in atoms */
 		if ( (strncmp(line, "HETATM", 6) != 0)
 		  && (strncmp(line, "ATOM  ", 6) != 0) ) continue;
@@ -456,6 +441,7 @@ struct molecule *load_molecule(const char *filename)
 		       mol->species[i]->n_atoms);
 	}
 
+	mol->cell = load_cell_from_pdb(filename);
 	if ( mol->cell == NULL ) {
 		ERROR("No unit cell found in PDB file\n");
 		return NULL;
-- 
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