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-rw-r--r--src/cell.c15
1 files changed, 13 insertions, 2 deletions
diff --git a/src/cell.c b/src/cell.c
index 67c49610..fa3cfb0a 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -58,7 +58,7 @@ struct _unitcell {
double azs; double bzs; double czs;
char *pointgroup;
-
+ char *spacegroup;
};
@@ -469,6 +469,15 @@ const char *cell_get_pointgroup(UnitCell *cell)
}
+const char *cell_get_spacegroup(UnitCell *cell)
+{
+ return cell->spacegroup;
+}
+
+
+
+
+
/********************************* Utilities **********************************/
static const char *cell_rep(UnitCell *cell)
@@ -877,9 +886,11 @@ UnitCell *load_cell_from_pdb(const char *filename)
sym = strndup(line+55, 10);
notrail(sym);
cell_set_pointgroup_from_pdb(cell, sym);
- free(sym);
+ cell->spacegroup = sym;
+
} else {
cell_set_pointgroup_from_pdb(cell, "P 1");
+ cell->spacegroup = strdup("P 1");
ERROR("CRYST1 line without space group.\n");
}
}