Action: DISTANCE_FROM_CONTOUR
| Module | contour |
|---|---|
| Description | Usage |
| Calculate the perpendicular distance from a Willard-Chandler dividing surface. |   |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| dist1 | scalar | the distance between the reference atom and the nearest contour |
| dist2 | scalar | the distance between the reference atom and the other contour |
| qdist | scalar | the differentiable (squared) distance between the two contours (see above) |
| thickness | scalar | the distance between the two contours on the line from the reference atom |
Input
The arguments and atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | vector | the label of the weights to use when constructing the density |
| POSITIONS | atoms | the positions of the atoms that we are calculating the contour from |
| ATOM | atoms | The atom whose perpendicular distance we are calculating from the contour |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the label of the weights to use when constructing the density |
| POSITIONS | input | none | the positions of the atoms that we are calculating the contour from |
| ATOM | input | none | The atom whose perpendicular distance we are calculating from the contour |
| BANDWIDTH | compulsory | none | the bandwidths for kernel density esimtation |
| KERNEL | compulsory | GAUSSIAN | the kernel function you are using |
| CUTOFF | compulsory | 6.25 | the cutoff at which to stop evaluating the kernel functions is set equal to sqrt(2x)bandwidth in each direction where x is this number |
| CONTOUR | compulsory | none | the value we would like for the contour |
| DIR | compulsory | none | the direction perpendicular to the contour that you are looking for |
| TOLERANCE | compulsory | 0.1 | this parameter is used to manage periodic boundary conditions |