From 481c13eac53cce18272ff3ef3e4994170c7d2e62 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 23 Oct 2018 14:18:40 +0200 Subject: Change horribly confusing names of unit cell comparison functions cells_are_similar -> compare_cell_parameters_and_orientation compare_cells -> compare_reindexed_cell_parameters_and_orientation cell_tool.c:cells_the_same -> cellutils.c:compare_cell_parameters All comparisons now done in real space, checking that centering is the same, and without uncentering anything. --- src/cell_tool.c | 28 ++-------------------------- 1 file changed, 2 insertions(+), 26 deletions(-) (limited to 'src/cell_tool.c') 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"); -- cgit v1.2.3