1 files changed, 86 insertions, 0 deletions
diff --git a/src/elements.c b/src/elements.c
new file mode 100644
index 0000000..96b33e6
--- /dev/null
+++ b/src/elements.c
@@ -0,0 +1,86 @@
+/*
+ * elements.c
+ *
+ * Elemental Data
+ *
+ * (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
+ *
+ *  synth2D - Two-Dimensional Crystallographic Fourier Synthesis
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <stdlib.h>
+#include <string.h>
+#include <stdio.h>
+
+#include "elements.h"
+
+Element elements[255];
+static unsigned int elements_initialised = 0;
+
+void elements_initialise() {
+
+	int i, whoops;
+	FILE *fh;
+
+	if ( elements_initialised ) return;
+
+	i = 0;  whoops = 0;
+	fh = fopen(DATADIR"/synth2d/elements", "r");
+	do {
+
+		char line[512];
+		char buf[512];
+		float a1, b1, a2, b2, a3, b3, a4, b4, c;
+
+		fgets(line, 511, fh);
+		if ( ferror(fh) || feof(fh) ) {
+			whoops = 1;
+			break;
+		}
+		if ( strlen(line) > 1 ) {
+
+			if ( line[strlen(line)-1] == '\n' ) {
+				line[strlen(line)-1] = '\0';
+			}
+
+			sscanf(line, "%s\t%i\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f\t%9f", buf, &elements[i].z, &a1, &b1, &a2, &b2, &a3, &b3, &a4, &b4, &c);
+			elements[i].element_name = strdup(buf);
+			elements[i].sfac_a1 = a1;  elements[i].sfac_b1 = b1;
+			elements[i].sfac_a2 = a2;  elements[i].sfac_b2 = b2;
+			elements[i].sfac_a3 = a3;  elements[i].sfac_b3 = b3;
+			elements[i].sfac_a4 = a4;  elements[i].sfac_b4 = b4;
+			elements[i].sfac_c = c;
+			
+			i++;
+		
+		} else {
+			line[0] = '\0';
+		}
+		
+	}  while ( !whoops && !feof(fh) );
+
+	elements[i].element_name = "EOF";
+	elements_initialised = 1;
+	
+}
+
+unsigned int elements_lookup(const char *name) {
+
+	size_t i;
+	
+	i = 0;
+	while ( strcmp(elements[i].element_name, "EOF") != 0 ) {
+		if ( strcmp(elements[i].element_name, name) == 0 ) return i;
+		i++;
+	}
+	
+	fprintf(stderr, "Failed to look up element\n");
+	return i;
+
+}
+