Shortcut: COLLECT_FRAMES
| Module | landmarks |
|---|---|
| Description | Usage |
| Collect atomic positions or argument values from the trajectory for later analysis |   |
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 |
|---|---|---|
| data | matrix | the data that is being collected by this action |
| logweights | vector | the logarithms of the weights of the data points |
Input
The arguments 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 | scalar/vector | the labels of the values whose time series you would like to collect for later analysis |
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 labels of the values whose time series you would like to collect for later analysis |
| STRIDE | compulsory | 1 | the frequency with which data should be stored for analysis |
| CLEAR | compulsory | 0 | the frequency with which data should all be deleted and restarted |
| ALIGN | compulsory | OPTIMAL | if storing atoms how would you like the alignment to be done can be SIMPLE/OPTIMAL |
| ATOMS | optional | not used | list of atomic positions that you would like to collect and store for later analysis |
| LOGWEIGHTS | optional | not used | list of actions that calculates log weights that should be used to weight configurations when calculating averages |