From 76cbb192f4abdd5f5c280cee964357c64364c783 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 25 Nov 2009 16:19:05 +0100 Subject: Introduce integr_sim --- src/sfac.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) (limited to 'src/sfac.c') diff --git a/src/sfac.c b/src/sfac.c index e70bc750..e25ee783 100644 --- a/src/sfac.c +++ b/src/sfac.c @@ -400,7 +400,7 @@ double complex *get_reflections(struct molecule *mol, double en) &bsx, &bsy, &bsz, &csx, &csy, &csz); - reflections = reflist_new(); + reflections = new_list_sfac(); for ( h=-INDMAX; h<=INDMAX; h++ ) { for ( k=-INDMAX; k<=INDMAX; k++ ) { @@ -446,7 +446,7 @@ double complex *get_reflections(struct molecule *mol, double en) } - integrate_reflection(reflections, h, k, l, F); + set_sfac(reflections, h, k, l, F); //if ( (h!=0) || (k!=0) || (l!=0) ) { // tscat += cabs(F); //} else { @@ -477,7 +477,7 @@ void get_reflections_cached(struct molecule *mol, double en) goto calc; } - mol->reflections = reflist_new(); + mol->reflections = new_list_sfac(); r = fread(mol->reflections, sizeof(double complex), IDIM*IDIM*IDIM, fh); if ( r < IDIM*IDIM*IDIM ) { printf("Found cache file (%s), but failed to read.\n", s); -- cgit v1.2.3