From 3732cd6e08e4b0e6b6eaafc01290bc2c23e9ec66 Mon Sep 17 00:00:00 2001 From: Cornelius Gati Date: Mon, 18 Feb 2013 14:00:17 +0100 Subject: xds.c update --- libcrystfel/src/xds.c | 35 ++++++++++++++++++++--------------- 1 file changed, 20 insertions(+), 15 deletions(-) (limited to 'libcrystfel/src') diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c index f40ade79..838b71b7 100644 --- a/libcrystfel/src/xds.c +++ b/libcrystfel/src/xds.c @@ -264,10 +264,10 @@ static int read_newmat(const char *filename, struct image *image) cell_set_reciprocal(image->candidate_cells[0], axstar*10e9, aystar*10e9, azstar*10e9, bxstar*10e9, bystar*10e9, bzstar*10e9, - -cxstar*10e9, -cystar*10e9, -czstar*10e9); + -cxstar*10e9, -cystar*10e9, -czstar*10e9); image->ncells = 1; - //cell_print(image->candidate_cells[0]); + cell_print(image->candidate_cells[0]); return 0; } @@ -277,9 +277,9 @@ static void write_spot(struct image *image, const char *filename) { FILE *fh; int i; - //double fclen = 170.0e-3; /* fake camera length in m */ + double fclen = 99.0e-3; /* fake camera length in m */ int n; - + fh = fopen("SPOT.XDS", "w"); if ( !fh ) { ERROR("Couldn't open temporary file '%s'\n", "SPOT.XDS"); @@ -307,8 +307,8 @@ static void write_spot(struct image *image, const char *filename) //printf("xs=%f ys=%f ----> rx=%f ry=%f\n", xs, ys, rx, ry); - //x = rx*fclen/p->clen; - //y = ry*fclen/p->clen; /* Peak positions in m */ + x = rx*fclen/p->clen; + y = ry*fclen/p->clen; /* Peak positions in m */ //printf("x=%f y=%f\n", x, y); @@ -316,7 +316,7 @@ static void write_spot(struct image *image, const char *filename) y = (ry / 70e-6) + 1500; if (f->intensity <= 0) continue; - + fprintf(fh, "%10.2f %10.2f %10.2f %10.0f.\n", x, y, 0.5, f->intensity); @@ -345,18 +345,18 @@ static char *write_inp(struct image *image) fprintf(fh, "JOB= IDXREF\n"); fprintf(fh, "ORGX= 1500\n"); fprintf(fh, "ORGY= 1500\n"); - fprintf(fh, "DETECTOR_DISTANCE= 65.00\n"); //IMPORTANT + fprintf(fh, "DETECTOR_DISTANCE= 99.00\n"); //IMPORTANT fprintf(fh, "OSCILLATION_RANGE= 0.300\n"); - fprintf(fh, "X-RAY_WAVELENGTH= 6.2\n"); // IMPORTANT + fprintf(fh, "X-RAY_WAVELENGTH= 1.32\n"); // IMPORTANT fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/dikay/insu/data_exp1/ins_ssad_1_???.img \n"); fprintf(fh, "DATA_RANGE=1 1\n"); fprintf(fh, "SPOT_RANGE=1 1\n"); - //fprintf(fh, "SPACE_GROUP_NUMBER=94\n"); //CatB 94 - //fprintf(fh, "UNIT_CELL_CONSTANTS= 125.4 125.4 54.56 90 90 90\n"); //CatB 125.4 125.4 54.56 90 90 90 + fprintf(fh, "SPACE_GROUP_NUMBER= 94\n"); //CatB 94 + fprintf(fh, "UNIT_CELL_CONSTANTS= 126.2 126.2 54.2 90 90 90\n"); //CatB 125.4 125.4 54.56 90 90 90 //fprintf(fh, "SPACE_GROUP_NUMBER=194\n"); //PS1 194 //fprintf(fh, "UNIT_CELL_CONSTANTS=281 281 165.2 90 90 120\n"); //PS1 281 281 165.2 90 90 120 - fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); //LYS 96 - fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); //LYS 77.32 77.32 38.16 90 90 90 + //fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); //LYS 96 + //fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); //LYS 77.32 77.32 38.16 90 90 90 fprintf(fh, "NX= 3000\n"); fprintf(fh, "NY= 3000\n"); fprintf(fh, "QX= 0.07\n"); @@ -369,7 +369,7 @@ static char *write_inp(struct image *image) fprintf(fh, "DETECTOR= CSPAD\n"); fprintf(fh, "MINIMUM_VALID_PIXEL_VALUE= 1\n"); fprintf(fh, "OVERLOAD= 200000000\n"); - fprintf(fh, "INDEX_ERROR= 0.2\n"); + fprintf(fh, "INDEX_ERROR= 0.4\n"); //fprintf(fh, "INDEX_QUALITY= 0.5\n"); //fprintf(fh, "REFINE(IDXREF)= ALL\n"); //fprintf(fh, "MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT= 1\n"); @@ -386,6 +386,7 @@ void run_xds(struct image *image, UnitCell *cell) unsigned int opts; int status; int rval; + int n; struct xds_data *xds; char *inp_filename; @@ -404,8 +405,12 @@ void run_xds(struct image *image, UnitCell *cell) ERROR("Failed to write XDS.INP file for XDS.\n"); return; } - + + n= image_feature_count(image->features); + if (n < 25) return; + snprintf(xds->spotfile, 127, "SPOT.XDS"); + write_spot(image, xds->spotfile); xds->pid = forkpty(&xds->pty, NULL, NULL, NULL); -- cgit v1.2.3