diff options
| -rw-r--r-- | doc/man/cell_tool.1 | 8 | ||||
| -rw-r--r-- | src/cell_tool.c | 1 |
2 files changed, 8 insertions, 1 deletions
diff --git a/doc/man/cell_tool.1 b/doc/man/cell_tool.1 index 0390725e..576943d0 100644 --- a/doc/man/cell_tool.1 +++ b/doc/man/cell_tool.1 @@ -20,6 +20,8 @@ cell_tool \- manipulate unit cells .PP \fBcell_tool --compare-cell \fIreference.cell \fImy_structure.cell \fR[\fB--tolerance=\fItols\fR] .PP +\fBcell_tool --transform=\fIop\fR \fImy_structure.cell +.PP \fBcell_tool --help\fI .SH DESCRIPTION @@ -50,8 +52,12 @@ There are an infinite number of primitive unit cell for any lattice. This progr 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. + +.SH TRANSFORMING A UNIT CELL +.PP +\fBcell_tool --transform=\fIop\fR \fImy_structure.cell .PP -Note that the comparison ignores the centering of the cell. That means that +The program will transform the unit cell according to \fIop\fR. Example: \fB--transform=b,c,a\fR means to permute the axes such that the new \fIa\fR axis matches the old \fIb\fR axis, and so on. .SH FINDING INDEXING AMBIGUITIES .PP diff --git a/src/cell_tool.c b/src/cell_tool.c index 9f41afb7..59500cbb 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -61,6 +61,7 @@ static void show_help(const char *s) " --rings Calculate powder ring positions.\n" " --compare-cell <file> Compare unit cell with cell from <file>.\n" " --cell-choices Calculate all three cell choices for monoclinic C cell.\n" +" --transform=<op> Transform unit cell.\n" "\n" " -y <pointgroup> Real point group of the structure.\n" " --tolerance=<tol> Set the tolerances for cell comparison.\n" |