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-rw-r--r--src/cell_tool.c23
1 files changed, 20 insertions, 3 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c
index 48cbeaa7..3e638179 100644
--- a/src/cell_tool.c
+++ b/src/cell_tool.c
@@ -53,6 +53,7 @@ static void show_help(const char *s)
"\n"
" -h, --help Display this help message.\n"
" -p, --pdb=<file> Get unit cell from <file> (PDB or CrystFEL format).\n"
+" -o <file> Output unit cell file.\n"
"\n"
" Actions:\n"
" --find-ambi Find indexing ambiguities for the cell.\n"
@@ -183,7 +184,7 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, float *tols)
}
-static int uncenter(UnitCell *cell)
+static int uncenter(UnitCell *cell, const char *out_file)
{
UnitCell *cnew;
UnitCellTransformation *trans;
@@ -196,6 +197,16 @@ static int uncenter(UnitCell *cell)
STATUS("------------------> The decentering transformation:\n");
tfn_print(trans);
+ if ( out_file != NULL ) {
+ FILE *fh = fopen(out_file, "w");
+ if ( fh == NULL ) {
+ ERROR("Failed to open '%s'\n", out_file);
+ return 1;
+ }
+ write_cell(cnew, fh);
+ fclose(fh);
+ }
+
return 0;
}
@@ -221,12 +232,14 @@ int main(int argc, char *argv[])
SymOpList *sym = NULL;
int mode = CT_NOTHING;
char *comparecell = NULL;
+ char *out_file = NULL;
/* Long options */
const struct option longopts[] = {
{"help", 0, NULL, 'h'},
{"pdb", 1, NULL, 'p'},
{"tolerance", 1, NULL, 2},
+ {"output", 1, NULL, 'o'},
/* Modes of operation */
{"find-ambi", 0, &mode, CT_FINDAMBI},
@@ -240,7 +253,7 @@ int main(int argc, char *argv[])
};
/* Short options */
- while ((c = getopt_long(argc, argv, "hp:y:",
+ while ((c = getopt_long(argc, argv, "hp:y:o:",
longopts, NULL)) != -1) {
switch (c) {
@@ -253,6 +266,10 @@ int main(int argc, char *argv[])
cell_file = strdup(optarg);
break;
+ case 'o' :
+ out_file = strdup(optarg);
+ break;
+
case 'y' :
sym_str = strdup(optarg);
break;
@@ -318,7 +335,7 @@ int main(int argc, char *argv[])
}
if ( mode == CT_FINDAMBI ) return find_ambi(cell, sym, tols);
- if ( mode == CT_UNCENTER ) return uncenter(cell);
+ if ( mode == CT_UNCENTER ) return uncenter(cell, out_file);
/* FIXME: Everything else */
ERROR("Sorry, this mode of operation is not yet implemented.\n");