Mercurial > repos > fmercuri > gmx_editconf_daimoners
changeset 3:0876b56a3b3d draft
Uploaded
author | fmercuri |
---|---|
date | Fri, 25 Jun 2021 15:22:14 +0000 |
parents | 2f9bc346f824 |
children | 770be7b8dddd |
files | editconf.xml |
diffstat | 1 files changed, 23 insertions(+), 1 deletions(-) [+] |
line wrap: on
line diff
--- a/editconf.xml Wed Jun 23 21:08:13 2021 +0000 +++ b/editconf.xml Fri Jun 25 15:22:14 2021 +0000 @@ -17,6 +17,10 @@ -d $box.dim -bt $box.type #end if + #if $sbox.config == "true": + -box $sbox.dim + -bt $box.type + #end if &>> verbose.txt && cp ./output.${output_format} '$output' @@ -31,7 +35,25 @@ </param> <conditional name="box"> - <param argument="config" type="select" label="Configure box?"> + <param argument="config" type="select" label="Configure distance-based box?"> + <option value="true">Yes</option> + <option value="false" selected="true">No</option> + </param> + <when value="true"> + <param argument="dim" type="float" label="Size to be added to the dimensions of the system" value="0.0" min="0.0" max="1000.0" help="Size to be added to the dimension of the system" /> + <param argument="type" type="select" label="Box type" + help="triclinic is a triclinic box, cubic is a rectangular box with all sides equal dodecahedron represents a rhombic dodecahedron and octahedron is a truncated octahedron. The last two are special cases of a triclinic box. The length of the three box vectors of the truncated octahedron is the shortest distance between two opposite hexagons. Relative to a cubic box with some periodic image distance, the volume of a dodecahedron with this same periodic distance is 0.71 times that of the cube, and that of a truncated octahedron is 0.77 times."> + <option value="cubic">Rectangular box with all sides equal</option> + <option value="triclinic">Triclinic</option> + <option value="dodecahedron">represents a rhombic dodecahedron</option> + <option value="octahedron">truncated octahedron</option> + </param> + </when> + <when value="false"/> + </conditional> + + <conditional name="sbox"> + <param argument="config" type="select" label="Configure size-based box?"> <option value="true">Yes</option> <option value="false" selected="true">No</option> </param>