Move load_molecule to sfac

4 files changed, 130 insertions, 128 deletions

diff --git a/src/diffraction.c b/src/diffraction.c
index de43690d..32601046 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -101,114 +101,6 @@ static double complex molecule_factor(struct molecule *mol, struct threevec q,
 }
 
 
-/* Load PDB file into a memory format suitable for efficient(ish) structure
- * factor calculation */
-static struct molecule *load_molecule()
-{
-	struct molecule *mol;
-	FILE *fh;
-	char line[1024];
-	char *rval;
-	int i;
-
-	mol = malloc(sizeof(struct molecule));
-	if ( mol == NULL ) return NULL;
-	mol->n_species = 0;
-
-	fh = fopen("molecule.pdb", "r");
-	if ( fh == NULL ) {
-                fprintf(stderr, "Couldn't open file\n");
-                return NULL;
-        }
-
-	do {
-
-		char el[4];
-		int j, r;
-		int done = 0;
-		float x, y, z, occ, B;
-		char *coords;
-
-		rval = fgets(line, 1023, fh);
-
-		/* Only interested in atoms */
-		if ( strncmp(line, "HETATM", 6) != 0 ) continue;
-
-		/* The following crimes against programming style
-		 * were brought to you by Wizbit Enterprises, Inc. */
-		if ( line[76] == ' ' ) {
-			el[0] = line[77];
-			el[1] = '\0';
-		} else {
-			el[0] = line[76];
-			el[1] = line[77];
-			el[2] = '\0';
-		}
-
-		coords = line + 29;
-		r = sscanf(coords, "%f %f %f %f %f", &x, &y, &z, &occ, &B);
-		if ( r != 5 ) {
-			fprintf(stderr, "WTF?\n");
-			abort();
-		}
-
-		for ( j=0; j<mol->n_species; j++ ) {
-
-			struct mol_species *spec;
-			int n;
-
-			spec = mol->species[j];
-
-			if ( strcmp(spec->species, el) != 0 ) continue;
-
-			n = mol->species[j]->n_atoms;
-
-			spec->x[n] = x;
-			spec->y[n] = y;
-			spec->z[n] = z;
-			spec->occ[n] = occ;
-			spec->B[n] = B;
-			mol->species[j]->n_atoms++;
-
-			done = 1;
-
-		}
-
-		if ( !done ) {
-
-			/* Need to create record for this species */
-			struct mol_species *spec;
-
-			spec = malloc(sizeof(struct mol_species));
-
-			memcpy(spec->species, el, 4);
-			spec->x[0] = x;
-			spec->y[0] = y;
-			spec->z[0] = z;
-			spec->occ[0] = occ;
-			spec->B[0] = B;
-			spec->n_atoms = 1;
-
-			mol->species[mol->n_species] = spec;
-			mol->n_species++;
-
-		}
-
-
-	} while ( rval != NULL );
-
-	fclose(fh);
-
-	printf("There are %i species\n", mol->n_species);
-	for ( i=0; i<mol->n_species; i++ ) {
-		printf("'%s': %i\n", mol->species[i]->species,
-		       mol->species[i]->n_atoms);
-	}
-
-	return mol;
-}
-
-
 void get_diffraction(struct image *image, UnitCell *cell)
 {
 	int x, y;
diff --git a/src/image.h b/src/image.h
index ec5a20d5..40e3e35e 100644
--- a/src/image.h
+++ b/src/image.h
@@ -57,26 +57,6 @@ struct threevec
 };
 
 
-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];
-};
-
-
-struct molecule
-{
-	int n_species;
-	struct mol_species *species[32];
-};
-
-
 /* Structure describing an image */
 struct image {
 
diff --git a/src/sfac.c b/src/sfac.c
index 4c3dabd3..342c9615 100644
--- a/src/sfac.c
+++ b/src/sfac.c
@@ -162,3 +162,111 @@ double complex get_sfac(const char *n, double s, double en)
 	
 	return fq - fq0 + f1f2;
 }
+
+
+/* Load PDB file into a memory format suitable for efficient(ish) structure
+ * factor calculation */
+struct molecule *load_molecule()
+{
+	struct molecule *mol;
+	FILE *fh;
+	char line[1024];
+	char *rval;
+	int i;
+
+	mol = malloc(sizeof(struct molecule));
+	if ( mol == NULL ) return NULL;
+	mol->n_species = 0;
+
+	fh = fopen("molecule.pdb", "r");
+	if ( fh == NULL ) {
+                fprintf(stderr, "Couldn't open file\n");
+                return NULL;
+        }
+
+	do {
+
+		char el[4];
+		int j, r;
+		int done = 0;
+		float x, y, z, occ, B;
+		char *coords;
+
+		rval = fgets(line, 1023, fh);
+
+		/* Only interested in atoms */
+		if ( strncmp(line, "HETATM", 6) != 0 ) continue;
+
+		/* The following crimes against programming style
+		 * were brought to you by Wizbit Enterprises, Inc. */
+		if ( line[76] == ' ' ) {
+			el[0] = line[77];
+			el[1] = '\0';
+		} else {
+			el[0] = line[76];
+			el[1] = line[77];
+			el[2] = '\0';
+		}
+
+		coords = line + 29;
+		r = sscanf(coords, "%f %f %f %f %f", &x, &y, &z, &occ, &B);
+		if ( r != 5 ) {
+			fprintf(stderr, "WTF?\n");
+			abort();
+		}
+
+		for ( j=0; j<mol->n_species; j++ ) {
+
+			struct mol_species *spec;
+			int n;
+
+			spec = mol->species[j];
+
+			if ( strcmp(spec->species, el) != 0 ) continue;
+
+			n = mol->species[j]->n_atoms;
+
+			spec->x[n] = x;
+			spec->y[n] = y;
+			spec->z[n] = z;
+			spec->occ[n] = occ;
+			spec->B[n] = B;
+			mol->species[j]->n_atoms++;
+
+			done = 1;
+
+		}
+
+		if ( !done ) {
+
+			/* Need to create record for this species */
+			struct mol_species *spec;
+
+			spec = malloc(sizeof(struct mol_species));
+
+			memcpy(spec->species, el, 4);
+			spec->x[0] = x;
+			spec->y[0] = y;
+			spec->z[0] = z;
+			spec->occ[0] = occ;
+			spec->B[0] = B;
+			spec->n_atoms = 1;
+
+			mol->species[mol->n_species] = spec;
+			mol->n_species++;
+
+		}
+
+
+	} while ( rval != NULL );
+
+	fclose(fh);
+
+	printf("There are %i species\n", mol->n_species);
+	for ( i=0; i<mol->n_species; i++ ) {
+		printf("'%s': %i\n", mol->species[i]->species,
+		       mol->species[i]->n_atoms);
+	}
+
+	return mol;
+}
diff --git a/src/sfac.h b/src/sfac.h
index afa84f84..81b90234 100644
--- a/src/sfac.h
+++ b/src/sfac.h
@@ -18,6 +18,28 @@
 
 #include <complex.h>
 
+
+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];
+};
+
+
+struct molecule
+{
+	int n_species;
+	struct mol_species *species[32];
+};
+
+
 extern double complex get_sfac(const char *n, double s, double en);
+extern struct molecule *load_molecule(void);
 
 #endif	/* SFAC_H */