set

Set or update a script variable.

set { <variable> <OP> <value> | 
      <variable> <OP> {atoms|residues|molecules} inmask <mask>
    [parm <name> | parmindex <#> | <#>]
<variable> <OP> trajinframes }
Available <OP> : ’=’, ’+=’
<variable> <OP> <value> Set or append a script variable.
<variable> <OP> {atoms|residues|molecules} inmask <mask> 
      Set/append a script variable to/by the total number of atoms/residues/molecules selected by given mask expression.
      parm <name> | parmindex <#> | <#> Topology to which mask should correspond (default first).
<variable> <OP> trajinframes Set/append a script variable to/by the total number of frames in trajectories currently loaded by trajin commands.
set <VAR> = {charge|mass} inmask  <mask>

Set (<OP> = ’=’) or append (<OP> = ’+=’) a script variable. Script variables are character strings, and are referred to in CPPTRAJ input by using a dollar sign ’$’ prefix.

For example, the following input will load files my.parm7 and my.rst7:

set PREFIX = my
trajin $PREFIX.parm7
trajin $PREFIX.rst7

For example, the following input will print info for the last 10 atoms in a topology to ’last10.dat’:

set Natom = atoms inmask *
last10 = $Natom - 10
show
atoms "@$last10 - $Natom" out last10.dat

The following input will put a range of residues selected by :LYS:

set SELECTED1 = resnums inmask :1-183&:LYS
Using topology: FtuFabI.NAD.TCL.parm7
Variable 'SELECTED1' set to '7-8,18,26,44,49,71,79,128,135,151,163,183'

set <VAR> = {charge|mass} inmask <mask> Will allow variable <VAR> to be set to the total charge/mass of atoms selected by a mask.