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1 files changed, 47 insertions, 46 deletions

diff --git a/src/diffraction.c b/src/diffraction.c
index 4f5a1d1d..9fcde28b 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -35,28 +35,28 @@ static double lattice_factor(struct threevec q, double ax, double ay, double az,
 	Udotq.u = (ax*q.u + ay*q.v + az*q.w)/2.0;
 	Udotq.v = (bx*q.u + by*q.v + bz*q.w)/2.0;
 	Udotq.w = (cx*q.u + cy*q.v + cz*q.w)/2.0;
-	
+
 	if ( na > 1 ) {
 		f1 = sin(2.0*M_PI*(double)na*Udotq.u)
 		       / sin(2.0*M_PI*Udotq.u);
 	} else {
 		f1 = 1.0;
 	}
-	
+
 	if ( nb > 1 ) {
 		f2 = sin(2.0*M_PI*(double)nb*Udotq.v)
 		       / sin(2.0*M_PI*Udotq.v);
 	} else {
 		f2 = 1.0;
 	}
-	
+
 	if ( nc > 1 ) {
 		f3 = sin(2.0*M_PI*(double)nc*Udotq.w)
 		       / sin(2.0*M_PI*Udotq.w);
 	} else {
 		f3 = 1.0;
 	}
-	
+
 	return f1 * f2 * f3;
 }
 
@@ -134,22 +134,22 @@ static complex molecule_factor(struct molecule *mol, struct threevec q,
 	int i;
 	double F = 0.0;
 	double s;
-	
+
 	s = modulus(q.u, q.v, q.w);
-	
+
 	for ( i=0; i<mol->n_species; i++ ) {
 
 		double complex sfac;
 		double complex contrib = 0.0;
 		struct mol_species *spec;
 		int j;
-		
+
 		spec = mol->species[i];
-		
+
 		for ( j=0; j<spec->n_atoms; j++ ) {
-			
+
 			double ph;
-			
+
 			ph= q.u*spec->x[j] + q.v*spec->y[j] + q.w*spec->z[j];
 			contrib += cos(2.0*M_PI*ph) + I*sin(2.0*M_PI*ph);
 		}
@@ -157,7 +157,7 @@ static complex molecule_factor(struct molecule *mol, struct threevec q,
 		sfac = get_sfac(spec->species, en);
 		F += sfac * contrib * exp(-2.0 * spec->B[j] * s);
 	}
-	
+
 	return F;
 }
 
@@ -169,11 +169,11 @@ static struct molecule *load_molecule()
 	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");
@@ -181,18 +181,18 @@ static struct molecule *load_molecule()
         }
 
 	do {
-	
+
 		char el[4];
 		int i, 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] == ' ' ) {
@@ -203,44 +203,44 @@ static struct molecule *load_molecule()
 			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 ( i=0; i<mol->n_species; i++ ) {
-			
+
 			struct mol_species *spec;
 			int n;
-			
+
 			spec = mol->species[i];
-			
+
 			if ( strcmp(spec->species, el) != 0 ) continue;
-			
-			
+
+
 			n = mol->species[i]->n_atoms;
-			
+
 			spec->x[n] = x;
 			spec->y[n] = y;
 			spec->z[n] = z;
 			spec->occ[n] = occ;
 			spec->B[n] = B;
 			mol->species[i]->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;
@@ -248,23 +248,23 @@ static struct molecule *load_molecule()
 			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;
 }
 
@@ -275,33 +275,34 @@ void get_diffraction(struct image *image, UnitCell *cell)
 	double ax, ay, az;
 	double bx, by, bz;
 	double cx, cy, cz;
-	
+
 	/* Generate the array of reciprocal space vectors in image->qvecs */
 	get_ewald(image);
 	image->molecule = load_molecule();
 	if ( image->molecule == NULL ) return;
-	
+
 	cell_get_cartesian(cell, &ax, &ay, &az,
 		                 &bx, &by, &bz,
 		                 &cx, &cy, &cz);
-	
+
 	image->sfacs = malloc(image->width * image->height * sizeof(complex));
-	
+
 	for ( x=0; x<image->width; x++ ) {
 	for ( y=0; y<image->height; y++ ) {
-	
+
 		double f_lattice;
 		complex f_molecule;
 		struct threevec q;
-		
+
 		q = image->qvecs[x + image->width*y];
-		
+
 		f_lattice = lattice_factor(q, ax,ay,az,bx,by,bz,cx,cy,cz);
 		f_molecule = molecule_factor(image->molecule, q,
 		                             image->xray_energy);
-		
+
 		image->sfacs[x + image->width*y] = f_lattice * f_molecule;
 
 	}
+	printf("x=%i\n", x);
 	}
 }