From cf008c163def0bf64d77c8602b092cf4268261ed Mon Sep 17 00:00:00 2001 From: Ellad Tadmor Date: Sun, 23 Jun 2019 18:01:35 -0500 Subject: [PATCH] Corrected box rescaling --- doc/src/kim_commands.txt | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt index 99ed068c44..f039202e4e 100644 --- a/doc/src/kim_commands.txt +++ b/doc/src/kim_commands.txt @@ -225,7 +225,16 @@ from a file. For example if a configuration of atoms is read in from a dump file using the "read_dump"_read_dump.html command, the following can be done to convert the box and all atomic positions to the correct units: -change_box all x scale $\{_u_distance\} y scale $\{_u_distance\} z scale $\{_u_distance\} remap :pre +variable xyfinal equal xy*$\{_u_distance\} +variable xzfinal equal xz*$\{_u_distance\} +variable yzfinal equal yz*$\{_u_distance\} +change_box all x scale $\{_u_distance\} & +               y scale $\{_u_distance\} & +               z scale $\{_u_distance\} & +               xy final $\{xyfinal\} & +               xz final $\{xzfinal\} & +               yz final $\{yzfinal\} & +               remap :pre NOTE: Unit conversion will only work if the conversion factors are placed in all appropriate places in the input script. It is up to the user to do this