From 79d63b556b771d4fb4dc4073c10891f26739d565 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Tue, 17 Nov 2009 17:04:00 +0100
Subject: Move load_molecule to sfac

---
 src/diffraction.c | 108 ------------------------------------------------------
 1 file changed, 108 deletions(-)

(limited to 'src/diffraction.c')

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;
-- 
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