diff options
| author | Cornelius Gati <cgati@cfelsgi.desy.de> | 2013-02-19 15:11:18 +0100 |
|---|---|---|
| committer | Cornelius Gati <cgati@cfelsgi.desy.de> | 2013-02-19 15:11:18 +0100 |
| commit | 37747e4e80d98a0c8d2e1baa32c9524608009536 (patch) | |
| tree | 7cb04244fc1df88ca7517a46aa8d7c97afdb7d43 /libcrystfel | |
| parent | 29d992a05fc1ed56274a2af9078c1b16bd2d2ab2 (diff) | |
XDS.INP
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/xds.c | 11 |
1 files changed, 7 insertions, 4 deletions
diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c index 84cf828a..a70caaf5 100644 --- a/libcrystfel/src/xds.c +++ b/libcrystfel/src/xds.c @@ -452,7 +452,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell) } assert(g != NULL); - return g; + return 0; } @@ -464,7 +464,7 @@ static int write_inp(struct image *image, struct xds_private *xp) fh = fopen("XDS.INP", "w"); if ( !fh ) { ERROR("Couldn't open XDS.INP\n"); - return 1; + return 0; } fprintf(fh, "JOB= IDXREF\n"); @@ -478,8 +478,9 @@ static int write_inp(struct image *image, struct xds_private *xp) fprintf(fh, "SPOT_RANGE=1 1\n"); fprintf(fh, "SPACE_GROUP_NUMBER= %s\n", spacegroup_for_lattice(xp->cell)); + printf("%s\n", spacegroup_for_lattice(xp->cell)); cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga); - fprintf(fh, "UNIT_CELL_CONSTANTS= %.6f %.6f %.6f %.6f %.6f %.6f P\n", + fprintf(fh, "UNIT_CELL_CONSTANTS= %.2f %.2f %.2f %.2f %.2f %.2f\n", a*1e10, b*1e10, c*1e10,rad2deg(al), rad2deg(be), rad2deg(ga)); //fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); //fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); @@ -524,7 +525,9 @@ int run_xds(struct image *image, IndexingPrivate *priv) xds->target_cell = xp->cell; - if ( write_inp(image, xp) ) { + write_inp(image, xp); + + if ( write_inp == NULL ) { ERROR("Failed to write XDS.INP file for XDS.\n"); return 0; } |