SORT

This is part of the function module

This function can be used to sort colvars according to their magnitudes.

Description of components

This function sorts its arguments according to their magnitudes. The lowest argument will be labelled label.1, the second lowest will be labelled label.2 and so on.

Examples

The following input tells plumed to print the distance of the closest and of the farthest atoms to atom 1, chosen among atoms from 2 to 5

Click on the labels of the actions for more information on what each action computes

d12: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,2 The DISTANCE action with label d12 calculates a single scalar value
d13: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,3 The DISTANCE action with label d13 calculates a single scalar value
d14: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,4 The DISTANCE action with label d14 calculates a single scalar value
d15: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=1,5 The DISTANCE action with label d15 calculates a single scalar value
sort: SORT 
ARG
the input for this action is the scalar output from one or more other actions. 
=d12,d13,d14,d15 The SORT action with label sort calculates the following quantities:

 Quantity   
 Description  
sort.1
the label of this action is set by user in the input. See documentation above.
sort.2
the label of this action is set by user in the input. See documentation above.
sort.3
the label of this action is set by user in the input. See documentation above.
sort.4
the label of this action is set by user in the input. See documentation above.


PRINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=sort.1,sort.4 The PRINT action with label 

Glossary of keywords and components

Options

NUMERICAL_DERIVATIVES

( default=off ) calculate the derivatives for these quantities numerically

ARG

the input for this action is the scalar output from one or more other actions. The particular scalars that you will use are referenced using the label of the action. If the label appears on its own then it is assumed that the Action calculates a single scalar value. The value of this scalar is thus used as the input to this new action. If * or *.* appears the scalars calculated by all the proceeding actions in the input file are taken. Some actions have multi-component outputs and each component of the output has a specific label. For example a DISTANCE action labelled dist may have three components x, y and z. To take just the x component you should use dist.x, if you wish to take all three components then use dist.*.More information on the referencing of Actions can be found in the section of the manual on the PLUMED Getting Started. Scalar values can also be referenced using POSIX regular expressions as detailed in the section on Regular Expressions. To use this feature you you must compile PLUMED with the appropriate flag. You can use multiple instances of this keyword i.e. ARG1, ARG2, ARG3...