diff options
| author | Thomas White <taw@physics.org> | 2019-03-06 11:40:37 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-03-11 16:49:37 +0100 |
| commit | 4f11a9f8530178cfb510f11c7bc4b1829bbd0be4 (patch) | |
| tree | ce4e620e54773e0f17fb653ccfe21f0490e3e373 /src | |
| parent | 68061d0e3c42f61fa7664e0f0996cade13057391 (diff) | |
Keep track of the "un-centering" matrix, as well as the "centering"
This makes it easy to reverse the transformation, if required, which it
is when comparing centered cells.
Diffstat (limited to 'src')
| -rw-r--r-- | src/cell_tool.c | 17 |
1 files changed, 14 insertions, 3 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index d6c5b6cd..6d0c5f1e 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -92,7 +92,14 @@ static int comparecells(UnitCell *cell, const char *comparecell, STATUS("No relationship found between lattices.\n"); return 0; } else { + UnitCell *trans; STATUS("Relationship found:\n"); + rtnl_mtx_print(m); + STATUS("Transformed version of input unit cell:\n"); + trans = cell_transform_rational(cell, m); + cell_print(trans); + cell_free(trans); + } rtnl_mtx_free(m); @@ -294,15 +301,19 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) static int uncenter(UnitCell *cell, const char *out_file) { UnitCell *cnew; - IntegerMatrix *m; + IntegerMatrix *C; + RationalMatrix *Ci; - cnew = uncenter_cell(cell, &m); + cnew = uncenter_cell(cell, &C, &Ci); STATUS("------------------> The primitive unit cell:\n"); cell_print(cnew); STATUS("------------------> The centering transformation:\n"); - intmat_print(m); + intmat_print(C); + + STATUS("------------------> The un-centering transformation:\n"); + rtnl_mtx_print(Ci); if ( out_file != NULL ) { FILE *fh = fopen(out_file, "w"); |