diff options
| -rw-r--r-- | src/ambigator.c | 89 |
1 files changed, 89 insertions, 0 deletions
diff --git a/src/ambigator.c b/src/ambigator.c index 03561f6c..69439a24 100644 --- a/src/ambigator.c +++ b/src/ambigator.c @@ -605,6 +605,93 @@ static void detwin(struct cc_list *ccs, int n_crystals, int *assignments, } +static void reindex_reflections(FILE *fh, FILE *ofh, int assignment, + SymOpList *amb) +{ + int first = 1; + + do { + + char *rval; + char line[1024]; + int n; + signed int h, k, l; + int r; + + rval = fgets(line, 1023, fh); + if ( rval == NULL ) break; + + if ( strcmp(line, REFLECTION_END_MARKER) == 0 ) { + fputs(line, ofh); + return; + } + + if ( first ) { + fputs(line, ofh); + first = 0; + continue; + } + + r = sscanf(line, "%i %i %i%n", &h, &k, &l, &n); + + /* See scanf() manual page about %n to see why <3 is used */ + if ( (r < 3) && !first ) return; + + get_equiv(amb, NULL, assignment, h, k, l, &h, &k, &l); + + fprintf(ofh, "%4i %4i %4i%s", h, k, l, line+n); + + } while ( 1 ); +} + + +/* This is nasty, but means the output includes absolutely everything in the + * input, even stuff ignored by read_chunk() */ +static void write_reindexed_stream(const char *infile, const char *outfile, + int *assignments, SymOpList *amb) +{ + FILE *fh; + FILE *ofh; + int i; + + fh = fopen(infile, "r"); + if ( fh == NULL ) { + ERROR("Failed to open '%s'\n", infile); + return; + } + + ofh = fopen(outfile, "w"); + if ( ofh == NULL ) { + ERROR("Failed to open '%s'\n", outfile); + return; + } + + i = 0; + do { + + char *rval; + char line[1024]; + + rval = fgets(line, 1023, fh); + if ( rval == NULL ) break; + + if ( strcmp(line, REFLECTION_START_MARKER"\n") == 0 ) { + reindex_reflections(fh, ofh, assignments[i++], amb); + } else { + fputs(line, ofh); + } + + } while ( 1 ); + + if ( !feof(fh) ) { + ERROR("Error reading stream.\n"); + } + + fclose(fh); + fclose(ofh); +} + + int main(int argc, char *argv[]) { int c; @@ -906,6 +993,8 @@ int main(int argc, char *argv[]) STATUS("%i assignments are different from their starting values.\n", n_dif); + write_reindexed_stream(infile, outfile, assignments, amb); + free(assignments); gsl_rng_free(rng); |