Create layer
Description
This function creates a layer of components, specifically a monolayer, meaning the geometric center of each added copy of the parent systems will lie on the same surface.
The layer can either be spherical or flat, with the points evenly distributed across the surface. For spherical surfaces, the golden spiral method is used, while for flat surfaces, the space-filling curve is applied.
The density of points is determined by the combination of the cell size and the number of systems to insert. However, to prevent overlap due to random orientations of molecules, we ensure that no molecules are closer than the specified minimum distance input.
Periodic boundary conditions (PBCs) can be considered when calculating the distance between atoms.
Latest version
Allowed number of parents: 1 or 2
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System to be placed in layer
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System to be placed in layer
| Parameter | Description | Value type | Value restrictions | Default value | Units |
|---|---|---|---|---|---|
Cell dimensions |
The three cell lengths (x, y, z) |
float |
>0 |
[0.0, 0.0, 0.0] |
Angstrom |
The number of components |
Total to insert. We have one entry number of for each parent component components (max 2) |
int |
≥0 |
0 |
N/A |
Orientation |
The orientation of the components to be inserted |
selector |
random, regular |
regular |
N/A |
Curvature of the surface |
The curvature of the surface. Can be either flat or spherical. |
selector |
flat, spherical |
flat |
N/A |
Surface normal |
Indicate the direction normal to the surface |
selector |
x, y, z |
z |
N/A |
Surface radius |
Indicate the radius of the spherical surface where the components will be placed |
float |
>0 |
0.0 |
Angstrom |
Surface center |
Indicate the center of the spherical surface where the components will be placed |
float |
any float |
[0.0, 0.0, 0.0] |
Angstrom |
Minimal distance between atoms |
Minimal distance between two inserted components. |
float |
>0 |
2.0 |
Angstrom |
Periodic boundary conditions |
Indicates whether we have periodic boundary conditions in x,y and z |
boolean |
True, False |
[True, True, True] |
N/A |
Seed for random generation |
The seed used in the random generator,-1 can be selected for a random seed |
int |
>-1 |
123 |
N/A |