@ -113,6 +113,26 @@ This mode merges multiple data files and creates one big simulation cell. The pa
`dim` - the dimension they are to be stacked along, can be either `x`, `y`, or `z`. If the argument `none` is passed then the cells are just overlaid. Future options will include a delete overlap command.
`dim` - the dimension they are to be stacked along, can be either `x`, `y`, or `z`. If the argument `none` is passed then the cells are just overlaid. Future options will include a delete overlap command.
**Additional options:**
**Shift**
```
shift x y z
```
If the shift command is passed to mode merge then each file after the first file in the merge command is displaced by the vector `[x, y, z]`. This is additive so if you are merging three files and this command is passed then the second file is shifted by `[x,y,z]` and the third file is shifted by `2*[x,y,z]`.
Example: `cacmb --merge z 2 Cu.mb Cu2.mb Cu3.mb Cumerged.mb shift 2 0 0` will shift the atomic and element positions in the `Cu2.mb` file by `[2,0,0]` and the positions in `Cu3.mb` by `[4,0,0]`.
**Wrap**
```
wrap
```
This will wrap atomic positions back inside the box. Effectively as if periodic boundary conditions are applied so that atoms which exit from one side of the simulation cell enter back in through the other.
## Options
## Options
Options are additional portions of code which have additional functionality. Options are performed in the order that they appear in the argument list and can be added to any mode. If wanting to use strictly options use `--convert` to specify input and output files.
Options are additional portions of code which have additional functionality. Options are performed in the order that they appear in the argument list and can be added to any mode. If wanting to use strictly options use `--convert` to specify input and output files.
@ -120,7 +140,7 @@ Options are additional portions of code which have additional functionality. Opt
### Option dislgen
### Option dislgen
```
```
-dislgen [ijk] [hkl] x y z char_angle poisson
-dislgen [ijk] [hkl] x y z burgers char_angle poisson
```
```
@ -131,6 +151,8 @@ This options adds an arbitrarily oriented dislocation into your model based on u
`[hkl]` - The vector for the slip plane
`[hkl]` - The vector for the slip plane
`burgers` - The magnitude of the burgers vector for the dislocation to be inserted
`x y z` - The position of the dislocation centroid
`x y z` - The position of the dislocation centroid
`char_angle` - Character angle of the dislocation (0 is screw and 90 is edge)
`char_angle` - Character angle of the dislocation (0 is screw and 90 is edge)
@ -173,3 +195,26 @@ This selects a group residing in a block with edges perpendicular to the simulat
`additional keywords`- Represents the various transformations which can be performed on a group. These additional keywords are given below.
`additional keywords`- Represents the various transformations which can be performed on a group. These additional keywords are given below.
**Displace**
```
displace x y z
```
This is similar to the mode merge `-shift` argument. This simply shift atoms and elements within the group by a vector `[x,y,z]`.
**Wrap**
```
wrap
```
This command wraps atoms back into the simulation cell as though periodic boundary conditions are being used.
**Remesh**
```
remesh esize
```
This command remeshes the atoms/elements within the group to the new element size `esize`. Currently only accepts an `esize` of 2 which refines it to full atomistics.
aselimov
5 years ago
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