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-rw-r--r--src/indexamajig.c128
1 files changed, 128 insertions, 0 deletions
diff --git a/src/indexamajig.c b/src/indexamajig.c
index bd159a9a..5770051a 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -204,6 +204,32 @@ static void show_help(const char *s)
" All peaks are used for refinement.\n"
" Default: 250\n"
"\n"
+" --pinkIndexer-considered-peaks-count Considered peaks count selector \n"
+" [0-4] (veryFew to manyMany)\n"
+" Default is 4 (manyMany)\n"
+" --pinkIndexer-angle-resolution Angle resolution selector \n"
+" [0-4] (extremelyLoose to extremelyDense)\n"
+" Default is 2 (normal)\n"
+" --pinkIndexer-refinement-type Refinement type \n"
+" Default is 1\n"
+" 0 = none\n"
+" 1 = fixedLatticeParameters\n"
+" 2 = variableLatticeParameters\n"
+" 3 = firstFixedThenVariableLatticeParameters\n"
+" 4 = firstFixedThenVariableLatticeParametersMultiSeed\n"
+" 5 = firstFixedThenVariableLatticeParametersCenterAdjustmentMultiSeed\n"
+" --pinkIndexer-tolerance Relative tolerance of the lattice vectors.\n"
+" Default is 0.06\n"
+" --pinkIndexer-reflection-radius radius of the reflections in reciprocal space in 1/A.\n"
+" Default is 2%% of a*.\n"
+" Should be chosen ~0.002 for electrons.\n"
+" --pinkIndexer-max-resolution-for-indexing Measured in 1/A\n"
+" --pinkIndexer-multi Use pinkIndexers own multi indexing.\n"
+" --pinkIndexer-thread-count thread count for internal parallelization \n"
+" Default is 1\n"
+" --pinkIndexer-no-check-indexed Leave the check whether a pattern is indexed completely to CrystFEL\n"
+" useful for monochromatic and tweaking."
+"\n"
"\nIntegration options:\n\n"
" --integration=<meth> Integration method (rings,prof2d)-(cen,nocen)\n"
" Default: rings-nocen\n"
@@ -253,6 +279,7 @@ static void add_geom_beam_stuff_to_field_list(struct imagefile_field_list *copym
int main(int argc, char *argv[])
{
int c;
+ unsigned int tmp_enum;
char *filename = NULL;
char *outfile = NULL;
FILE *fh;
@@ -360,6 +387,16 @@ int main(int argc, char *argv[])
iargs.xgandalf_opts.minLatticeVectorLength_A = 30;
iargs.xgandalf_opts.maxLatticeVectorLength_A = 250;
iargs.xgandalf_opts.maxPeaksForIndexing = 250;
+ iargs.pinkIndexer_opts.considered_peaks_count = 4;
+ iargs.pinkIndexer_opts.angle_resolution = 2;
+ iargs.pinkIndexer_opts.refinement_type = 1;
+ iargs.pinkIndexer_opts.tolerance = 0.06;
+ iargs.pinkIndexer_opts.maxResolutionForIndexing_1_per_A = FLT_MAX;
+ iargs.pinkIndexer_opts.thread_count = 1;
+ iargs.pinkIndexer_opts.multi = 0;
+ iargs.pinkIndexer_opts.no_check_indexed = 0;
+ iargs.pinkIndexer_opts.min_peaks = 2;
+ iargs.pinkIndexer_opts.reflectionRadius = -1;
iargs.felix_opts.ttmin = -1.0;
iargs.felix_opts.ttmax = -1.0;
iargs.felix_opts.min_visits = 0;
@@ -491,6 +528,21 @@ int main(int argc, char *argv[])
{"min-sq-gradient", 1, NULL, 359}, /* compat */
{"xgandalf-fast-execution", 0, NULL, 360},
{"xgandalf-max-peaks", 1, NULL, 361},
+ {"pinkIndexer-considered-peaks-count", 1, NULL, 362},
+ {"pinkIndexer-cpc", 1, NULL, 362},
+ {"pinkIndexer-angle-resolution", 1, NULL, 363},
+ {"pinkIndexer-ar", 1, NULL, 363},
+ {"pinkIndexer-refinement-type", 1, NULL, 364},
+ {"pinkIndexer-rt", 1, NULL, 364},
+ {"pinkIndexer-thread-count", 1, NULL, 365},
+ {"pinkIndexer-tc", 1, NULL, 365},
+ {"pinkIndexer-max-resolution-for-indexing", 1, NULL, 366},
+ {"pinkIndexer-mrfi", 1, NULL, 366},
+ {"pinkIndexer-tolerance", 1, NULL, 367},
+ {"pinkIndexer-tol", 1, NULL, 367},
+ {"pinkIndexer-multi", 0, NULL, 368},
+ {"pinkIndexer-no-check-indexed", 0, NULL, 369},
+ {"pinkIndexer-reflection-radius", 1, NULL, 370},
{0, 0, NULL, 0}
};
@@ -689,6 +741,7 @@ int main(int argc, char *argv[])
case 331:
iargs.min_peaks = atoi(optarg);
+ iargs.pinkIndexer_opts.min_peaks = iargs.min_peaks;
break;
case 332:
@@ -922,6 +975,74 @@ int main(int argc, char *argv[])
}
break;
+ case 362:
+ if (sscanf(optarg, "%u", &tmp_enum) != 1)
+ {
+ ERROR("Invalid value for "
+ "--pinkIndexer-considered-peaks-count\n");
+ return 1;
+ }
+ iargs.pinkIndexer_opts.considered_peaks_count = tmp_enum;
+ break;
+
+ case 363:
+ if (sscanf(optarg, "%u", &tmp_enum) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-angle-resolution \n");
+ return 1;
+ }
+ iargs.pinkIndexer_opts.angle_resolution = tmp_enum;
+ break;
+
+ case 364:
+ if (sscanf(optarg, "%u", &tmp_enum) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-refinement-type \n");
+ return 1;
+ }
+ iargs.pinkIndexer_opts.refinement_type = tmp_enum;
+ break;
+
+ case 365:
+ if (sscanf(optarg, "%d", &iargs.pinkIndexer_opts.thread_count) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-thread-count \n");
+ return 1;
+ }
+ break;
+
+ case 366:
+ if (sscanf(optarg, "%f", &iargs.pinkIndexer_opts.maxResolutionForIndexing_1_per_A) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-max-resolution-for-indexing \n");
+ return 1;
+ }
+ break;
+
+ case 367:
+ if (sscanf(optarg, "%f", &iargs.pinkIndexer_opts.tolerance) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-tolerance \n");
+ return 1;
+ }
+ break;
+
+ case 368:
+ iargs.pinkIndexer_opts.multi = 1;
+ break;
+
+ case 369:
+ iargs.pinkIndexer_opts.no_check_indexed = 1;
+ break;
+
+ case 370:
+ if (sscanf(optarg, "%f", &iargs.pinkIndexer_opts.reflectionRadius) != 1)
+ {
+ ERROR("Invalid value for --pinkIndexer-reflection-radius \n");
+ return 1;
+ }
+ break;
+
case 0 :
break;
@@ -1021,6 +1142,12 @@ int main(int argc, char *argv[])
return 1;
}
add_geom_beam_stuff_to_field_list(iargs.copyme, iargs.det, iargs.beam);
+ iargs.pinkIndexer_opts.beamEnergy = iargs.beam->photon_energy;
+ iargs.pinkIndexer_opts.beamBandwidth = iargs.beam->photon_energy_bandwidth;
+ iargs.pinkIndexer_opts.detectorDistance = iargs.det->panels[0].clen;
+ if(iargs.det->panels[0].clen_from != NULL){
+ iargs.pinkIndexer_opts.detectorDistance = 0;
+ }
/* If no peak path from geometry file, use these (but see later) */
if ( iargs.hdf5_peak_path == NULL ) {
@@ -1263,6 +1390,7 @@ int main(int argc, char *argv[])
iargs.tols, flags,
&iargs.taketwo_opts,
&iargs.xgandalf_opts,
+ &iargs.pinkIndexer_opts,
&iargs.felix_opts);
if ( iargs.ipriv == NULL ) {
ERROR("Failed to set up indexing system\n");