From 1cafb9e537aeb27abf675196fa9b02e9d93c198d Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 16 Apr 2014 13:41:39 +0200 Subject: Tidy up XDS indexing --- libcrystfel/src/xds.c | 46 +++++++++------------------------------------- 1 file changed, 9 insertions(+), 37 deletions(-) (limited to 'libcrystfel/src') diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c index 33bbe2da..0683e0ad 100644 --- a/libcrystfel/src/xds.c +++ b/libcrystfel/src/xds.c @@ -3,12 +3,12 @@ * * Invoke xds for crystal autoindexing * - * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY, - * a research centre of the Helmholtz Association. + * Copyright © 2013-2014 Deutsches Elektronen-Synchrotron DESY, + * a research centre of the Helmholtz Association. * Copyright © 2013 Cornelius Gati * * Authors: - * 2010-2013 Thomas White + * 2010-2014 Thomas White * 2013 Cornelius Gati * * This file is part of CrystFEL. @@ -81,8 +81,6 @@ struct xds_data { int rbuflen; /* High-level stuff */ - char newmatfile[128]; - char spotfile[128]; int step; int finished_ok; UnitCell *target_cell; @@ -233,8 +231,7 @@ static int check_cell(struct xds_private *xp, struct image *image, } -static int read_cell(const char *filename, struct image *image, - struct xds_private *xp) +static int read_cell(struct image *image, struct xds_private *xp) { FILE * fh; float axstar, aystar, azstar; @@ -301,25 +298,6 @@ static int read_cell(const char *filename, struct image *image, fclose(fh); - //printf("asx='%s'\n", asx); - //printf("asy='%s'\n", asy); - //printf("asz='%s'\n", asz); - //printf("cxstar='%f'\n", cxstar); - //printf("cystar='%f'\n", cystar); - //printf("czstar='%f'\n", czstar); - //printf("bsx='%s'\n", bsx); - //printf("bsy='%s'\n", bsy); - //printf("bsz='%s'\n", bsz); - //printf("axstar='%f'\n", axstar); - //printf("aystar='%f'\n", aystar); - //printf("azstar='%f'\n", azstar); - //printf("csx='%s'\n", csx); - //printf("csy='%s'\n", csy); - //printf("csz='%s'\n", csz); - //printf("bxstar='%f'\n", bxstar); - //printf("bystar='%f'\n", bystar); - //printf("bzstar='%f'\n", bzstar); - cell = cell_new(); cell_set_reciprocal(cell, axstar*10e9, aystar*10e9, azstar*10e9, @@ -332,7 +310,7 @@ static int read_cell(const char *filename, struct image *image, } -static void write_spot(struct image *image, const char *filename) +static void write_spot(struct image *image) { FILE *fh; int i; @@ -547,9 +525,10 @@ int run_xds(struct image *image, IndexingPrivate *priv) n = image_feature_count(image->features); if (n < 25) return 0; - snprintf(xds->spotfile, 127, "SPOT.XDS"); + write_spot(image); - write_spot(image, xds->spotfile); + /* Delete any old indexing result which may exist */ + remove("IDXREF.LP"); xds->pid = forkpty(&xds->pty, NULL, NULL, NULL); @@ -630,14 +609,7 @@ int run_xds(struct image *image, IndexingPrivate *priv) free(xds->rbuffer); waitpid(xds->pid, &status, 0); - //FIXME// - //if ( xds->finished_ok == 1 ) { - // ERROR("XDS doesn't seem to be working properly.\n"); - //} else { - /* Read the XDS NEWMAT file and get cell if found */ - rval = read_cell(xds->newmatfile, image, xp); - - //} + rval = read_cell(image, xp); free(xds); -- cgit v1.2.3