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| author | Thomas White <taw@physics.org> | 2019-08-27 10:26:36 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-08-27 10:26:36 +0200 |
| commit | 71e7acb7668073b8f37565aa59bfd67d3b4cd166 (patch) | |
| tree | c7cf963fb99e4090b2cff37f8f200a8dc62ed034 | |
| parent | f289a626ccc0e0fb74f28acd9bd714f44343eacb (diff) | |
cell_tool: Clarify interpretation of tolerances
| -rw-r--r-- | doc/man/cell_tool.1 | 2 | ||||
| -rw-r--r-- | src/cell_tool.c | 3 |
2 files changed, 4 insertions, 1 deletions
diff --git a/doc/man/cell_tool.1 b/doc/man/cell_tool.1 index 576943d0..86dd9ae0 100644 --- a/doc/man/cell_tool.1 +++ b/doc/man/cell_tool.1 @@ -51,7 +51,7 @@ There are an infinite number of primitive unit cell for any lattice. This progr .PP The program will compare the two cells, and report if \fImy_structure.cell\fR can be made to look similar to \fIreference.cell\fR applying any transformation matrix. .PP -The tolerance \fItols\fR is given as lengthtol,angtol, in percent and degrees respectively, which will be applied to the real-space unit cell axis lengths and angles. +The tolerance \fItols\fR is given as lengthtol,angtol, in percent and degrees respectively, which will be applied to the real-space unit cell axis lengths and angles. If either of the unit cells are centered, a primitive version of will be used \fIfor some of the comparison results\fR. Read the output carefully. .SH TRANSFORMING A UNIT CELL .PP diff --git a/src/cell_tool.c b/src/cell_tool.c index 5fef5d9f..83056a6f 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -98,6 +98,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, tolerance[5] = atl; STATUS("------------------> Reindexed (strictly the same lattice):\n"); + STATUS("Tolerances applied directly to the unit cells\n"); if ( !compare_reindexed_cell_parameters(cell, cell2, tolerance, &m) ) { STATUS("No relationship found between lattices.\n"); } else { @@ -117,6 +118,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, STATUS("------------------> Derivative lattice " "(strictly the same lattice):\n"); + STATUS("Tolerances applied to primitive versions of the unit cells\n"); if ( !compare_derivative_cell_parameters(cell, cell2, tolerance, 0, &m) ) { STATUS("No relationship found between lattices.\n"); } else { @@ -136,6 +138,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, STATUS("------------------> Coincidence site lattice " "(not strictly the same lattice):\n"); + STATUS("Tolerances applied to primitive versions of the unit cells\n"); if ( !compare_derivative_cell_parameters(cell, cell2, tolerance, 1, &m) ) { STATUS("No relationship found between lattices.\n"); return 0; |