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authorThomas White <taw@physics.org>2019-02-22 14:50:37 +0100
committerThomas White <taw@physics.org>2019-03-11 16:49:37 +0100
commitafa301a4737178db4aa0b413c6c0a41f6ee5e4ec (patch)
tree92b16a6b3b0f4822272928929a03513d0f790e0f
parent3a098d01569348a9680fca45ba4786f3a15761a3 (diff)
cell_tool: Implement --cell-choices
-rw-r--r--src/cell_tool.c23
1 files changed, 21 insertions, 2 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c
index 9b7d6a6b..9f41afb7 100644
--- a/src/cell_tool.c
+++ b/src/cell_tool.c
@@ -60,6 +60,7 @@ static void show_help(const char *s)
" --uncenter Calculate a primitive cell.\n"
" --rings Calculate powder ring positions.\n"
" --compare-cell <file> Compare unit cell with cell from <file>.\n"
+" --cell-choices Calculate all three cell choices for monoclinic C cell.\n"
"\n"
" -y <pointgroup> Real point group of the structure.\n"
" --tolerance=<tol> Set the tolerances for cell comparison.\n"
@@ -353,6 +354,25 @@ static int transform(UnitCell *cell, const char *trans_str)
}
+static int cell_choices(UnitCell *cell)
+{
+ if ( cell_get_lattice_type(cell) != L_MONOCLINIC ) {
+ ERROR("Cell must be monoclinic to use --cell-choices\n");
+ return 1;
+ }
+
+ if ( cell_get_unique_axis(cell) == 'b' ) {
+ transform(cell, "-a-c,b,a");
+ transform(cell, "c,b,-a-c");
+ } else {
+ ERROR("Sorry, --cell-choices only supports unique axis b.\n");
+ return 1;
+ }
+
+ return 0;
+}
+
+
enum {
CT_NOTHING,
CT_FINDAMBI,
@@ -525,8 +545,7 @@ int main(int argc, char *argv[])
if ( mode == CT_RINGS ) return all_rings(cell, sym, rmax);
if ( mode == CT_COMPARE ) return comparecells(cell, comparecell, ltl, atl);
if ( mode == CT_TRANSFORM ) return transform(cell, trans_str);
+ if ( mode == CT_CHOICES ) return cell_choices(cell);
- /* FIXME: Everything else */
- ERROR("Sorry, this mode of operation is not yet implemented.\n");
return 1;
}