diff options
Diffstat (limited to 'src/cell_tool.c')
| -rw-r--r-- | src/cell_tool.c | 18 |
1 files changed, 6 insertions, 12 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index e8e60f30..12a00192 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -105,7 +105,6 @@ static int comparecells(UnitCell *cell, const char *comparecell, for ( i[7]=-maxorder; i[7]<=+maxorder; i[7]++ ) { for ( i[8]=-maxorder; i[8]<=+maxorder; i[8]++ ) { - UnitCellTransformation *tfn; UnitCell *nc; IntegerMatrix *m; int j, k; @@ -120,8 +119,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, if ( intmat_det(m) < 1 ) continue; - tfn = tfn_from_intmat(m); - nc = cell_transform(cell, tfn); + nc = cell_transform(cell, m); if ( compare_cell_parameters(cell2, nc, ltl, atl) ) { STATUS("-----------------------------------------------" @@ -131,7 +129,6 @@ static int comparecells(UnitCell *cell, const char *comparecell, } intmat_free(m); - tfn_free(tfn); cell_free(nc); } @@ -283,7 +280,6 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) for ( i[7]=-maxorder; i[7]<=+maxorder; i[7]++ ) { for ( i[8]=-maxorder; i[8]<=+maxorder; i[8]++ ) { - UnitCellTransformation *tfn; UnitCell *nc; IntegerMatrix *m; int j, k; @@ -298,8 +294,7 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) if ( intmat_det(m) != +1 ) continue; - tfn = tfn_from_intmat(m); - nc = cell_transform(cell, tfn); + nc = cell_transform(cell, m); if ( compare_cell_parameters(cell, nc, ltl, atl) ) { if ( !intmat_is_identity(m) ) add_symop(ops, m); @@ -311,7 +306,6 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) intmat_free(m); } - tfn_free(tfn); cell_free(nc); } @@ -345,15 +339,15 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) static int uncenter(UnitCell *cell, const char *out_file) { UnitCell *cnew; - UnitCellTransformation *trans; + IntegerMatrix *m; - cnew = uncenter_cell(cell, &trans); + cnew = uncenter_cell(cell, &m); STATUS("------------------> The primitive unit cell:\n"); cell_print(cnew); - STATUS("------------------> The decentering transformation:\n"); - tfn_print(trans); + STATUS("------------------> The centering transformation:\n"); + intmat_print(m); if ( out_file != NULL ) { FILE *fh = fopen(out_file, "w"); |