diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/cell_tool.c | 28 | ||||
| -rw-r--r-- | src/whirligig.c | 13 |
2 files changed, 9 insertions, 32 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index 1a2f33fb..ee82f332 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -68,30 +68,6 @@ static void show_help(const char *s) } -static int cells_the_same(UnitCell *cell1, UnitCell *cell2, float ltl, float atl) -{ - double a1, b1, c1, al1, be1, ga1; - double a2, b2, c2, al2, be2, ga2; - UnitCellTransformation *tfn1, *tfn2; - - /* Centering must match: we don't arbitrarte primitive vs centered, - * different cell choices etc */ - if ( cell_get_centering(cell1) != cell_get_centering(cell2) ) return 0; - - cell_get_parameters(cell1, &a1, &b1, &c1, &al1, &be1, &ga1); - cell_get_parameters(cell2, &a2, &b2, &c2, &al2, &be2, &ga2); - - if ( !within_tolerance(a1, a2, ltl) ) return 0; - if ( !within_tolerance(b1, b2, ltl) ) return 0; - if ( !within_tolerance(c1, c2, ltl) ) return 0; - if ( fabs(al1-al2) > atl ) return 0; - if ( fabs(be1-be2) > atl ) return 0; - if ( fabs(ga1-ga2) > atl ) return 0; - - return 1; -} - - static int comparecells(UnitCell *cell, const char *comparecell, double ltl, double atl) { @@ -146,7 +122,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, tfn = tfn_from_intmat(m); nc = cell_transform(cell, tfn); - if ( cells_the_same(cell2, nc, ltl, atl) ) { + if ( compare_cell_parameters(cell2, nc, ltl, atl) ) { STATUS("-----------------------------------------------" "-------------------------------------------\n"); cell_print(nc); @@ -327,7 +303,7 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) tfn = tfn_from_intmat(m); nc = cell_transform(cell, tfn); - if ( cells_the_same(cell, nc, ltl, atl) ) { + if ( compare_cell_parameters(cell, nc, ltl, atl) ) { if ( !intmat_is_identity(m) ) add_symop(ops, m); STATUS("-----------------------------------------------" "-------------------------------------------\n"); diff --git a/src/whirligig.c b/src/whirligig.c index f5a435c2..54ade40a 100644 --- a/src/whirligig.c +++ b/src/whirligig.c @@ -309,9 +309,9 @@ static IntegerMatrix *try_all(struct window *win, int n1, int n2, for ( i=0; i<i1->n_crystals; i++ ) { for ( j=0; j<i2->n_crystals; j++ ) { - if ( compare_cells(crystal_get_cell(i1->crystals[i]), - crystal_get_cell(i2->crystals[j]), - 0.1, deg2rad(5.0), &m) ) + if ( compare_reindexed_cell_parameters_and_orientation(crystal_get_cell(i1->crystals[i]), + crystal_get_cell(i2->crystals[j]), + 0.1, deg2rad(5.0), &m) ) { if ( !crystal_used(win, n1, i) && !crystal_used(win, n2, j) ) @@ -377,9 +377,10 @@ static int try_join(struct window *win, int sn) for ( j=0; j<win->img[win->join_ptr].n_crystals; j++ ) { Crystal *cr2; cr2 = win->img[win->join_ptr].crystals[j]; - if ( compare_cells(ref, crystal_get_cell(cr2), - 0.1, deg2rad(5.0), - &win->mat[sn][win->join_ptr]) ) { + if ( compare_reindexed_cell_parameters_and_orientation(ref, crystal_get_cell(cr2), + 0.1, deg2rad(5.0), + &win->mat[sn][win->join_ptr]) ) + { win->ser[sn][win->join_ptr] = j; cell_free(ref); return 1; |