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--- documentation [2015/05/12 10:12] – [Functions for convertcrystal] macke
+++ documentation [2016/03/23 10:40] – macke
@@ Line 100: / Line 100: @@
-''rl.Set(vec2, vec2, Decimal number, Decimal number)''
+''rl.Set(vec2, vec2, Decimal number)''
 . Argument: First unit cell vector in-plane
 . Argument: Second unit cell vector in-plane
-. Argument: unit cell length in z-direction. This is needed to define the l-value in the function SetThetaHKL
+. Argument: unit cell length in z-direction. This argument is necessary to define the l-value in the function SetThetaHKL
    Desc: Sets the lattice parameters in 2D. Adds the mandatory reciprocal lattice vector (H,K)=(0,0)
    return value: nothing
@@ Line 254: / Line 254: @@
 . argument: Number of simplex iterations to perform
-==== Functions for convertcrystal ====
-The tool convertcrystal converts crystal files in the format .xyz to an output that is usable for QUAD.
-The standard .cif can be usually exported to a .xyz file by using software tools like "Diamond" or "Vesta".
-convertcrystal executes a script file which can contain following commands line by line.
-A example should be provided in the Tutorials folder
-''openxyz filename''
-opens a .xyz file
-''savexyz filename''
-saves a .xyz file
-''unitcell a b c anglea anbleb anglec''
-defines the unit cell structure of the loaded file.
-The definition can be found here: http://en.wikipedia.org/wiki/Fractional_coordinates
-''findneighbors''
-just prints the atom and tells how many other atoms at the same crystal position could be found
-''atomdistance d''
-Sets the distance limit in which the atoms are treated identical. (default 0.1A)
-''reduce''
-removes atoms that are multiple times in the crystal lattice  (e. g. atoms at the corners)
-the function "removeoutside" should be executed first.
-''expand min max''
-expands the unit cell around the borders
-''sort''
-sort the atoms for increasing z-coordinate
-''rotatex angle''
-rotates crystal around x-axis
-''rotatey angle''
-rotates crystal around y-axis
-''rotatez angle''
-rotates crystal around z-axis
-''moveatom atomnr x y z''
-moves an atom around
-if atomnr is -1 then the whole crystal is moved
-''findcubiccell''
-trys to find the smallest cubic unitcell of the system. and sets the unit cell accordingly. If this function does not work you have to do it manually by the "unitcell" command.
-''buildlayers nlayers''
-prints the atom layers which you can use directly use in the lua script.
-Note that the layer will be build up along z-axis and not around c-axis.
-''pause''
-waits for a keypress (enter)
-''check''
-checks if there is something outside of the primitive outside of the unit cell and warns
-In future there will be more checks included
-''removeoutside''
-remove all atoms outside of the unit cell
-''printunitcellvectors''
-prints the current unit cell vectors a,b and c

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