• plot energy level

    From alberto@21:1/5 to All on Wed Apr 22 08:42:11 2020
    Hi,
    I would plot some energy level
    My file is so formatted

    # Ver02 @ MSN
    # vector orbital energy [hartree]
    Vector 1 2.000000 -1.889210D+01
    Vector 2 2.000000 -1.887116D+01
    Vector 3 2.000000 -1.885154D+01
    Vector 4 2.000000 -1.884983D+01
    Vector 5 2.000000 -1.884464D+01
    Vector 6 2.000000 -1.884440D+01

    set term pngcairo enhanced
    set output "eigen.png"
    set encoding iso_8859_1
    set xlabel "wavelength [nm]"
    set ylabel "Energy"
    set title "energy Ver @ MSN"
    set key top right
    set xrange [-10:10]

    #color set
    # '#000000' --> black
    # '#FF0000' --> red
    # '#0000FF' --> blue
    # '#9B10FF' --> violet
    # '#006000' --> dark green

    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist
    replot

    I would plot

    _____ level1

    _____ level2

    _____ level3

    regards

    Al

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  • From =?UTF-8?Q?J=c3=b6rg_Buchholz?=@21:1/5 to alberto on Thu Apr 23 07:13:31 2020
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist
    replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small
    plot 'eigenval_TPP_02_on_MSN.txt' using (2):4:(2) with xerrorbar


    Jörg

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  • From alberto@21:1/5 to All on Thu Apr 23 01:50:45 2020
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist
    replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small
    plot 'eigenval_TPP_02_on_MSN.txt' using (2):4:(2) with xerrorbar


    Jörg

    Hi,
    thanks for your reply
    I would plot something like this https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    regards

    Al

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  • From =?UTF-8?Q?J=c3=b6rg_Buchholz?=@21:1/5 to alberto on Thu Apr 23 21:12:35 2020
    On 23.04.20 10:50, alberto wrote:
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha
    scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc
    rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small plot 'eigenval_TPP_02_on_MSN.txt' using
    (2):4:(2) with xerrorbar


    Jörg

    Hi, thanks for your reply I would plot something like this https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    set xrange [-10:10]
    set style textbox opaque
    plot 'eigenval_TPP_02_on_MSN.txt' u (0):4:(10) w xerrorbar pt 0 t
    "visudyne 01",\
    '' u (0):4:(sprintf("Level %.0f",$2)) w labels boxed center offset first
    -5 notitle

    Then you have horizontal lines from -10 to 10 at your level (given in
    colloumn 4) and a label "Level 1 ...." at the horizontal lines.

    Jörg

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  • From alberto@21:1/5 to All on Fri Apr 24 09:29:07 2020
    Il giorno giovedì 23 aprile 2020 21:12:37 UTC+2, Jörg Buchholz ha scritto:
    On 23.04.20 10:50, alberto wrote:
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc
    rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small plot 'eigenval_TPP_02_on_MSN.txt' using
    (2):4:(2) with xerrorbar


    Jörg

    Hi, thanks for your reply I would plot something like this https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    set xrange [-10:10]
    set style textbox opaque
    plot 'eigenval_TPP_02_on_MSN.txt' u (0):4:(10) w xerrorbar pt 0 t
    "visudyne 01",\
    '' u (0):4:(sprintf("Level %.0f",$2)) w labels boxed center offset first
    -5 notitle

    Then you have horizontal lines from -10 to 10 at your level (given in colloumn 4) and a label "Level 1 ...." at the horizontal lines.

    Jörg


    Hi,
    thanks for your reply.
    I'm trying your code, but i recive this error

    plot [:][:] 'eigenval_TPP_02_on_MSN.txt' u (-8):($4):(2) w xerrorbar pt 0 lc rgb '#FF0000' lw 2 t 'visudyne 01' "u (0):4:(sprintf("Level %.0f",$2)) w labels boxed center offset first -5 notitle "
    ^
    "VER_eigenval_HOMO_LUMO.gnu", line 20: unexpected or unrecognized token

    How could I fix it?

    regards

    Al

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  • From =?UTF-8?Q?J=c3=b6rg_Buchholz?=@21:1/5 to alberto on Fri Apr 24 20:15:24 2020
    On 24/04/2020 18:29, alberto wrote:
    Il giorno giovedì 23 aprile 2020 21:12:37 UTC+2, Jörg Buchholz ha scritto:
    On 23.04.20 10:50, alberto wrote:
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha
    scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc
    rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small plot 'eigenval_TPP_02_on_MSN.txt' using
    (2):4:(2) with xerrorbar


    Jörg

    Hi, thanks for your reply I would plot something like this
    https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    set xrange [-10:10]
    set style textbox opaque
    plot 'eigenval_TPP_02_on_MSN.txt' u (0):4:(10) w xerrorbar pt 0 t
    "visudyne 01",\
    '' u (0):4:(sprintf("Level %.0f",$2)) w labels boxed center offset first
    -5 notitle

    Then you have horizontal lines from -10 to 10 at your level (given in
    colloumn 4) and a label "Level 1 ...." at the horizontal lines.

    Jörg


    Hi,
    thanks for your reply.
    I'm trying your code, but i recive this error

    plot [:][:] 'eigenval_TPP_02_on_MSN.txt' u (-8):($4):(2) w xerrorbar pt 0 lc rgb '#FF0000' lw 2 t 'visudyne 01' "u (0):4:(sprintf("Level %.0f",$2)) w labels boxed center offset first -5 notitle "
    ^
    "VER_eigenval_HOMO_LUMO.gnu", line 20: unexpected or unrecognized token

    How could I fix it?

    regards

    Al


    The plot commands must be separated with a , or with a ,\ for a line
    break. And there is a different between a " (double quote ) and two ''
    (single quote)

    plot [:][:] 'eigenval_TPP_02_on_MSN.txt' u (-8):($4):(2) w xerrorbar pt
    0 lc rgb '#FF0000' lw 2 t 'visudyne 01', '' u (0):4:(sprintf("Level
    %.0f",$2)) w labels boxed center offset first -5 notitle

    This is only a single line, the line breaks are done by the newsreader
    / e-mail Software.

    Jörg

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  • From =?UTF-8?Q?J=c3=b6rg_Buchholz?=@21:1/5 to alberto on Mon Apr 27 09:56:46 2020
    On 24.04.2020 18:29, alberto wrote:
    Il giorno giovedì 23 aprile 2020 21:12:37 UTC+2, Jörg Buchholz ha scritto:
    On 23.04.20 10:50, alberto wrote:
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha
    scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc
    rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small plot 'eigenval_TPP_02_on_MSN.txt' using
    (2):4:(2) with xerrorbar


    Jörg

    Hi, thanks for your reply I would plot something like this
    https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    A other solution is to get the tics from your datafile.

    set xrange [0:10]
    unset xtics
    set grid lt -1
    plot 'filename' u (0):4:ytic(sprintf("Level %.0f",$2)) w p


    Jörg

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  • From alberto@21:1/5 to All on Mon Apr 27 06:21:26 2020
    Il giorno lunedì 27 aprile 2020 09:56:48 UTC+2, Jörg Buchholz ha scritto:
    On 24.04.2020 18:29, alberto wrote:
    Il giorno giovedì 23 aprile 2020 21:12:37 UTC+2, Jörg Buchholz ha scritto:
    On 23.04.20 10:50, alberto wrote:
    Il giorno giovedì 23 aprile 2020 07:13:30 UTC+2, Jörg Buchholz ha
    scritto:
    On 22.04.2020 17:42, alberto wrote:


    plot 'eigenval_TPP_02_on_MSN.txt' using (2):($4) with boxes lc
    rgb '#FF0000' lw 2 title "visudyne 01"


    set term wxt enhanced persist replot

    I would plot

    _____ level1

    _____ level2

    _____ level3


    I'm not sure, you want to have something like this?

    set errorbars small plot 'eigenval_TPP_02_on_MSN.txt' using
    (2):4:(2) with xerrorbar


    Jörg

    Hi, thanks for your reply I would plot something like this
    https://www.google.com/url?sa=i&url=https%3A%2F%2Fwww.chemguide.co.uk%2Fatoms%2Fproperties%2F&psig=AOvVaw2c0vXGdXEL5vYU5kWljcYb&ust=1587717949253000&source=images&cd=vfe&ved=0CAIQjRxqFwoTCJD9-raU_ugCFQAAAAAdAAAAABAN

    where the horizontal lines are my energy values

    A other solution is to get the tics from your datafile.

    set xrange [0:10]
    unset xtics
    set grid lt -1
    plot 'filename' u (0):4:ytic(sprintf("Level %.0f",$2)) w p


    Jörg

    Hi
    thanks for your help. It's works!!
    regards

    Al

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