From b8c79e07d8d84990122d56a053d822232590a9d5 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Tue, 26 Feb 2019 13:18:40 +0100 Subject: Consider fractional cell lengths during comparison This is WAY too slow. Need another algorithm. --- doc/man/cell_tool.1 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'doc') diff --git a/doc/man/cell_tool.1 b/doc/man/cell_tool.1 index eb8a4adf..0390725e 100644 --- a/doc/man/cell_tool.1 +++ b/doc/man/cell_tool.1 @@ -51,7 +51,7 @@ The program will compare the two cells, and report if \fImy_structure.cell\fR ca .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. .PP -Note that the comparison is quite limited in the current version. The transformation matrix applied to \fImy_structure.cell\fR is restricted to positive integer (or zero) components, so if \fImy_structure.cell\fR is smaller than the reference, you might need to try swapping the arguments. Even then, it might miss a relationship if one axis is needs to be (say) half the length while another needs to be double. The centering is also ignored. +Note that the comparison ignores the centering of the cell. That means that .SH FINDING INDEXING AMBIGUITIES .PP -- cgit v1.2.3