diff options
| author | Thomas White <taw@physics.org> | 2010-01-22 19:08:30 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2010-01-22 19:08:30 +0100 |
| commit | 35e3e0d31f51277c86b1f42963b26dd45d522880 (patch) | |
| tree | f34a0e82a7d2190e9a20f46d9f5c4a571e563582 | |
| parent | 59d475c1788a8153dd9b936eadabafc1bfee8924 (diff) | |
Make simulation in indexamajig work
| -rw-r--r-- | src/diffraction.c | 13 | ||||
| -rw-r--r-- | src/indexamajig.c | 3 |
2 files changed, 13 insertions, 3 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index b7bdb75a..eb67e4a8 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -140,16 +140,25 @@ void get_diffraction(struct image *image, int na, int nb, int nc) double bx, by, bz; double cx, cy, cz; double a, b, c, d; + struct molecule *mtmp; /* Generate the array of reciprocal space vectors in image->qvecs */ if ( image->qvecs == NULL ) { get_ewald(image); } + /* FIXME: Nasty */ + mtmp = load_molecule(); if ( image->molecule == NULL ) { - image->molecule = load_molecule(); - if ( image->molecule == NULL ) return; + image->molecule = mtmp; + } else { + int i; + for ( i=0; i<32; i++ ) { + image->molecule->species[i] = mtmp->species[i]; + } + image->molecule->n_species = mtmp->n_species; } + if ( image->molecule == NULL ) return; cell_get_cartesian(image->molecule->cell, &ax, &ay, &az, &bx, &by, &bz, diff --git a/src/indexamajig.c b/src/indexamajig.c index 53c947d1..1a94882b 100644 --- a/src/indexamajig.c +++ b/src/indexamajig.c @@ -171,7 +171,6 @@ int main(int argc, char *argv[]) /* Simulate a diffraction pattern */ image.sfacs = NULL; - image.data = NULL; image.qvecs = NULL; image.twotheta = NULL; image.hdr = NULL; @@ -192,6 +191,8 @@ int main(int argc, char *argv[]) if ( config_simulate ) { + image.data = NULL; + get_diffraction(&image, 8, 8, 8); if ( image.molecule == NULL ) { ERROR("Couldn't open molecule.pdb\n"); |