Action: STATS
| Module | function |
|---|---|
| Description | Usage |
| Calculates statistical properties of a set of collective variables with respect to a set of reference values. |   |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. 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 | Keyword | Description |
|---|---|---|---|
| sqdevsum | scalar | default | the sum of the squared deviations between arguments and parameters |
| corr | scalar | default | the correlation between arguments and parameters |
| slope | scalar | default | the slope of a linear fit between arguments and parameters |
| intercept | scalar | default | the intercept of a linear fit between arguments and parameters |
| sqd | scalar | SQDEV | the squared deviations between arguments and parameters |
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 | the labels of the values from which the function is calculated |
| PARARG | scalar | the input for this action is the scalar output from one or more other actions without derivatives |
Further details and examples
Calculates statistical properties of a set of collective variables with respect to a set of reference values.
In particular it calculates and stores as components the sum of the squared deviations, the correlation, the slope and the intercept of a linear fit.
The reference values can be either provided as values using PARAMETERS or using value without derivatives from other actions using PARARG (for example using experimental values from collective variables such as CS2BACKBONE, RDC, NOE, PRE).
\par Examples
The following input tells plumed to print the distance between three couple of atoms and compare them with three reference distances.
 |
d1: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=10,50 d2: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,100 d3: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,75 st: STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More details ARGthe labels of the values from which the function is calculated=d1,d2,d3 PARAMETERSthe parameters of the arguments in your function=1.5,4.0,2.0 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=d1,d2,d3,st.*
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 from which the function is calculated |
| PARARG | input | none | the input for this action is the scalar output from one or more other actions without derivatives |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| PARAMETERS | optional | not used | the parameters of the arguments in your function |
| SQDEVSUM | optional | false | calculates only SQDEVSUM |
| SQDEV | optional | false | calculates and store the SQDEV as components |
| UPPERDISTS | optional | false | calculates and store the SQDEV as components |