diff options
Diffstat (limited to 'libcrystfel/src/taketwo.c')
| -rw-r--r-- | libcrystfel/src/taketwo.c | 104 |
1 files changed, 104 insertions, 0 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c index ddbfe173..893791e4 100644 --- a/libcrystfel/src/taketwo.c +++ b/libcrystfel/src/taketwo.c @@ -100,6 +100,14 @@ #include "peaks.h" #include "symmetry.h" +struct taketwo_options +{ + int member_thresh; + double len_tol; + double angle_tol; + double trace_tol; +}; + /** * \param obsvec an observed vector between two spots * \param matches array of matching theoretical vectors from unit cell @@ -2241,6 +2249,7 @@ void *taketwo_prepare(IndexingMethod *indm, UnitCell *cell) return tp; } + void taketwo_cleanup(IndexingPrivate *pp) { struct taketwo_private *tp = (struct taketwo_private *)pp; @@ -2257,3 +2266,98 @@ const char *taketwo_probe(UnitCell *cell) if ( cell_has_parameters(cell) ) return "taketwo"; return NULL; } + + +static void show_help() +{ + printf("Parameters for the TakeTwo indexing algorithm:\n" +" --taketwo-member-threshold\n" +" Minimum number of members in network\n" +" --taketwo-len-tolerance\n" +" Reciprocal space length tolerance (1/A)\n" +" --taketwo-angle-tolerance\n" +" Reciprocal space angle tolerance (in degrees)\n" +" --taketwo-trace-tolerance\n" +" Rotation matrix equivalence tolerance (in degrees)\n" +); +} + + +static error_t parse_arg(int key, char *arg, struct argp_state *state) +{ + struct taketwo_options **opts_ptr = state->input; + float tmp; + + switch ( key ) { + + case ARGP_KEY_INIT : + *opts_ptr = malloc(sizeof(struct taketwo_options)); + if ( *opts_ptr == NULL ) return ENOMEM; + (*opts_ptr)->member_thresh = -1.0; + (*opts_ptr)->len_tol = -1.0; + (*opts_ptr)->angle_tol = -1.0; + (*opts_ptr)->trace_tol = -1.0; + break; + + case 1 : + show_help(); + return EINVAL; + + case 2 : + if ( sscanf(arg, "%i", &(*opts_ptr)->member_thresh) != 1 ) + { + ERROR("Invalid value for --taketwo-member-threshold\n"); + return EINVAL; + } + break; + + case 3 : + if ( sscanf(arg, "%f", &tmp) != 1 ) + { + ERROR("Invalid value for --taketwo-len-tol\n"); + return EINVAL; + } + (*opts_ptr)->len_tol = tmp * 1e10; /* Convert to m^-1 */ + break; + + case 4 : + if ( sscanf(arg, "%f", &tmp) != 1 ) + { + ERROR("Invalid value for --taketwo-angle-tol\n"); + return EINVAL; + } + (*opts_ptr)->angle_tol = deg2rad(tmp); + break; + + case 5 : + if ( sscanf(arg, "%f", &tmp) != 1 ) + { + ERROR("Invalid value for --taketwo-trace-tol\n"); + return EINVAL; + } + (*opts_ptr)->trace_tol = deg2rad(tmp); + break; + + default : + return ARGP_ERR_UNKNOWN; + + } + + return 0; +} + + +static struct argp_option options[] = { + + {"help-taketwo", 1, NULL, OPTION_NO_USAGE, + "Show options for TakeTwo indexing algorithm", 99}, + + {"taketwo-member-threshold", 2, "n", OPTION_HIDDEN, NULL}, + {"taketwo-len-tolerance", 3, "one_over_A", OPTION_HIDDEN, NULL}, + {"taketwo-angle-tolerance", 4, "deg", OPTION_HIDDEN, NULL}, + {"taketwo-trace-tolerance", 5, "deg", OPTION_HIDDEN, NULL}, + {0} +}; + + +struct argp taketwo_argp = { options, parse_arg, NULL, NULL, NULL, NULL, NULL }; |