lobster.tcl

::pwtk::lobster::multiplot

::pwtk::lobster::multiplot

SYNOPSIS

proc ::pwtk::lobster::multiplot {args} {

USAGE

   ::pwtk::lobster::multiplot  ?-dir DIR?  ?PLOTTING-OPTIONS?  ?STANDARD-PLOTTING-OPTIONS?  PROPERTY_INTERACTIONS_LLIST  ?HEAD?
    
   where PLOTTING-OPTIONS are:

      -xE
      -cohp+
      -int
      -sumspin
      -splitspin
      -fill   
      -dt_dw DASHTYPE
      -ft_dw TRANSPARENCY
      -nx NUMBER
      -np NUMBER
      -o  ORIENT

   For STANDARD-PLOTTING-OPTIONS, see: ::pwtk::plot

OPTION

-dir DIR ... the lobster files are located in the DIR directory (i.e. DIR should be the same as used for ::pwtk::lobster_run)

PLOTTING OPTIONS

-xE ... X-axis is the energy (default: Y-axis is the energy, i.e., traditional COOP/COHP plotting)
-cohp+ ... plot COHP as +COHP (default = -COHP)
-int ... plot also the integrated COHP, COOP...
-sumspin ... plot the sum of spin-up & spin-down channels
-splitspin ... plot each spin channel in a separate plot
-fill ... use filledcurves for the COHP, COOP... plots
-dt_dw DASHTYPE ... line dash-type specs for the spin-down channel, specified as solid_length,space_length pairs (default = 6,3)
-ft_dw TRANSPARENCY ... filledcurve transparency factor (within [0,1]) for the spin-down channel (default = 0.25)
-nx NUMBER --- number of plots per row
-np NUMBER --- number of plots per page
-o ORIENT --- page orientation for EPS (default = portrait); if -s is specified, this option is ignored

ARGUMENTS

PROPERTY_INTERACTIONS_LLIST ... specifies what to plot; it is a list of PROPERTY_INTERACTIONS lists (see ::pwtk::lobster::plot); each PROPERTY_INTERACTIONS list is plotted into a separate plot.
HEAD ... (optional) the rootname for the plotting files

DESCRIPTION

This command plots the LOBSTER-calculated data in a multiplot consisting of several plots. It usage is analogous to the ::pwtk::lobster::plot command, with two differences:

it accepts extra plotting options (-splitspin, -nx, -np, -o)
instead of the PROPERTY_INTERACTION list argument, the first command-line argument is a list of PROPERTY_INTERACTION lists (aka PROPERTY_INTERACTION_LLIST)

The PROPERTY_INTERACTION_LLIST is a list of PROPERTY_INTERACTIONS lists. Here is an example:

    set PROPERTY_INTERACTIONS_LLIST {
       { DOS   i0 }
       { COOP  {i0 (i1+i2+i3)/3.0} }
       { COHP  {i0 (i1+i2+i3)/3.0} }
    }

With such a specification, a multiplot with three plots would be created. The first plot contains the total DOS, the second plot two COOP curves, and the third plot two COHP curves with the first curve corresponding to 'i0' and the second to '(i1+i2+i3)/3.0'.

For further info, see ::pwtk::lobster::plot

EXAMPLE

    # plot total DOS and average COOP and COHP, each in a
    # separate plot arranged in a 3x1 matrix layout

    ::pwtk::lobster::multiplot -nx 3 -fill {
         { DOS  i0 }
         { COOP i0 }
         { COHP i0 }
    }

    # plot average and the first three individual interactions
    # for COOP, COHP, and COBI (each property in its own plot)

    ::pwtk::lobster::multiplot -nx 3 {
         { COOP {i0 i1 i2 i3} }
         { COHP {i0 i1 i2 i3} }
         { COBI {i0 i1 i2 i3} }
    }    

    # for atoms 1, 2 and atoms 3-5 (each in a separate plot),
    # plot atomic DOS and DOS projected to s and p orbitals
    # (atoms 1-5 are assumed to be of the same type; for atoms
    # 3-5, the average is plotted)   
    #
    # X-axis is used for the energy if -xE is specified

    ::pwtk::lobster::multiplot -nx 3 -xE {
         { DOS.orbatom1   {i0 i1 i2 i3 i4} }
         { DOS.orbatom2   {i0 i1 i2 i3 i4} }
         { DOS.orbatom3-5 {i0/3 i1/3 i2/3 i3/3 i4/3} }
    }

    # N.B. to learn about the meaning of iX strings, run in the PWTK prompt:  ::pwtk::lobster::datafy DOS
    # and look into the generated DOSCAR.orbatom1.dat file, i.e.:    
    #    i0 = sum
    #    i1 = 2s
    #    i2 = 2p_y
    #    i3 = 2p_z
    #    i4 = 2p_x

RETURN VALUE

Filename(s) of the created Gnuplot plot(s) (for file terminals) or the empty string (for window terminals).

SOURCE

    printTitle "Multiplotting LOBSTER data"

    set type multiplot
    set arg1 FILE_INTERACTION_LLIST
    xplotParseCmdline_

    ::pwtk::eval_in_dir $opt(dir) {        
        set nplot [llength $FILE_INTERACTION_LLIST]
        if { $opt(splitspin) } {
            set nspin [dict get [getinfo [lobsterfile_ [lindex [lindex $FILE_INTERACTION_LLIST 0] 0]]] nspin]
            set nplot [expr $nspin*$nplot]
        }
        set ax2 [expr { $opt(xE) ? "y2l" : "x2l" }]
        if { $opt(int) && $opt($ax2) eq {} } {
            set opt($ax2) "Integrated"
        }
        
        array set mp [::pwtk::gp::multiplot_array $nplot $opt(np) $opt(nx)]
        set font $::pwtk::gp::gp(font),[expr round(0.85*$mp(fsize))]

        set gp [::pwtk::gp::multiplot new -o $opt(o) -s $opt(s) auto $nplot $opt(np) $opt(nx) $head.$opt(t)]
        $gp cmdlineOpts opt
        $gp set key  "top left Left reverse samplen 1 noenhanced font '$font'"

        if { $opt(int) } {
            if { $opt(xE) } {
                $gp options { ytics nomirror y2tics { } }
            } else {
                $gp options { xtics nomirror x2tics { } }
            }
        }

        set fileL {}
        set datL  {}
        foreach fileInterL $FILE_INTERACTION_LLIST {
            set l [expr { $opt(xE) ? "yl" : "xl" }]
            set $l $opt($l)
            ifset $l [label_ [lindex $fileInterL 0] $opt(cohp+)]; # use the property from the first file

            $gp set ${l}abel [::pwtk::squote [varvalue $l]]
            
            if { ! $opt(splitspin) || $opt(sumspin) } {
                $gp plot [plot_ opt fileL datL $fileInterL]
            } else {
                $gp plot [plot_ opt fileL datL $fileInterL 0]
                $gp plot [plot_ opt fileL datL $fileInterL 1]
            }
        }
        set result [::pwtk::gp::execDisplay_ $gp opt]
    }    
    return $result
}

TABLE OF CONTENTS

::pwtk::lobster::multiplot