Mercurial > repos > fmercuri > gmx_editconf_daimoners

changeset 3:0876b56a3b3d draft

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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>