Shortcut: SORT

Module	function
Description	Usage
This function can be used to sort colvars according to their magnitudes.
output value	type
sorted	vector

Input

The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.

Further details and examples

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

This action sorts the input arguments according to their magnitudes. It will output the same number of values as it has arguments. The lowest argument input will be output as a value labelled label.1, the second lowest input argument will be output as a value labelled label.2 and so on. Thus, for example, the following input can be used 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

d12The DISTANCE action with label d12 calculates the following quantities:
 Quantity   
 Type   
 Description  
d12
scalar
the DISTANCE between this pair of atoms:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,2
d13The DISTANCE action with label d13 calculates the following quantities:
 Quantity   
 Type   
 Description  
d13
scalar
the DISTANCE between this pair of atoms:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,3
d14The DISTANCE action with label d14 calculates the following quantities:
 Quantity   
 Type   
 Description  
d14
scalar
the DISTANCE between this pair of atoms:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,4
d15The DISTANCE action with label d15 calculates the following quantities:
 Quantity   
 Type   
 Description  
d15
scalar
the DISTANCE between this pair of atoms:  DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,5
sortThe SORT action with label sort calculates the following quantities:
 Quantity   
 Type   
 Description  
sort.1
scalar
the 1th largest of the input scalars
sort.2
scalar
the 2th largest of the input scalars
sort.3
scalar
the 3th largest of the input scalars
sort.4
scalar
the 4th largest of the input scalars: SORTThis function can be used to sort colvars according to their magnitudes. More details ARGthe values input to this function=d12,d13,d14,d15
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=sort.1,sort.4

Notice that you can also achieve the same result using the following input:

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

dThe DISTANCE action with label d calculates the following quantities:
 Quantity   
 Type   
 Description  
d
vector
the DISTANCE for each set of specified atoms: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMS1the pair of atom that we are calculating the distance between=1,2 ATOMS2the pair of atom that we are calculating the distance between=1,3 ATOMS3the pair of atom that we are calculating the distance between=1,4 ATOMS4the pair of atom that we are calculating the distance between=1,5
sortThe SORT action with label sort calculates the following quantities:
 Quantity   
 Type   
 Description  
sort.1
scalar
the 1th largest element of the vector d
sort.2
scalar
the 2th largest element of the vector d
sort.3
scalar
the 3th largest element of the vector d
sort.4
scalar
the 4th largest element of the vector d: SORTThis function can be used to sort colvars according to their magnitudes. More details ARGthe values input to this function=d
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=sort.1,sort.4

In this second case the four distances are passed to the SORT action as a vector. The SORT action then outputs 4 components - the same number of components as there are elements in the input vector - that contain the elements of the input vector in order of increasing magnitude.

These examples are representative the only two ways you can use this action. In input it can accept either a list of scalars or a single vector. It does not accept matrices or a list of vectors in input.

Syntax

The following table describes the keywords and options that can be used with this action