diff options
| author | Thomas White <taw@physics.org> | 2019-08-05 14:24:11 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-08-16 10:26:59 +0200 |
| commit | ff97bef6953ca6de47d6fe8076e2d3444e48dd1c (patch) | |
| tree | b0cd764cd8a159167be3953a48125adc4dd79fc8 /src/cell_tool.c | |
| parent | b4e52c888c13287eeca1a6b4222e9f3038db8b51 (diff) | |
compare_cell_parameters and compare_reindexed_cell_parameters: Accept 6 tolerances
Diffstat (limited to 'src/cell_tool.c')
| -rw-r--r-- | src/cell_tool.c | 20 |
1 files changed, 18 insertions, 2 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index cd457f25..a1755f42 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -77,6 +77,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, { UnitCell *cell2; RationalMatrix *m; + double tolerance[6]; cell2 = load_cell_from_file(comparecell); if ( cell2 == NULL ) { @@ -90,8 +91,15 @@ static int comparecells(UnitCell *cell, const char *comparecell, STATUS("------------------> The reference unit cell:\n"); cell_print(cell2); + tolerance[0] = ltl; + tolerance[1] = ltl; + tolerance[2] = ltl; + tolerance[3] = atl; + tolerance[4] = atl; + tolerance[5] = atl; + STATUS("------------------> The comparison results:\n"); - if ( !compare_reindexed_cell_parameters(cell, cell2, ltl, atl, csl, &m) ) { + if ( !compare_reindexed_cell_parameters(cell, cell2, tolerance, csl, &m) ) { STATUS("No relationship found between lattices.\n"); return 0; } else { @@ -227,6 +235,14 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) SymOpList *ops; signed int i[9]; const int maxorder = 3; + double tolerance[6]; + + tolerance[0] = ltl; + tolerance[1] = ltl; + tolerance[2] = ltl; + tolerance[3] = atl; + tolerance[4] = atl; + tolerance[5] = atl; ops = get_pointgroup("1"); if ( ops == NULL ) return 1; @@ -265,7 +281,7 @@ static int find_ambi(UnitCell *cell, SymOpList *sym, double ltl, double atl) nc = cell_transform_intmat(cell, m); - if ( compare_cell_parameters(cell, nc, ltl, atl) ) { + if ( compare_cell_parameters(cell, nc, tolerance) ) { if ( !intmat_is_identity(m) ) add_symop(ops, m); STATUS("-----------------------------------------------" "-------------------------------------------\n"); |