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computers / comp.graphics.apps.gnuplot / plot energy level

SubjectAuthor
* plot energy levelalberto
`* Re: plot energy levelJörg_Buchholz
 `* Re: plot energy levelalberto
  `* Re: plot energy levelJörg_Buchholz
   `* Re: plot energy levelalberto
    +- Re: plot energy levelJörg_Buchholz
    `* Re: plot energy levelJörg_Buchholz
     `- Re: plot energy levelalberto

1
Subject: plot energy level
From: alberto
Newsgroups: comp.graphics.apps.gnuplot
Date: Wed, 22 Apr 2020 15:42 UTC
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Subject: plot energy level
From: voodoo.b...@gmail.com (alberto)
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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



Subject: Re: plot energy level
From: Jörg_Buchholz
Newsgroups: comp.graphics.apps.gnuplot
Organization: A noiseless patient Spider
Date: Thu, 23 Apr 2020 05:13 UTC
References: 1
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From: bookwood...@freenet.de (Jörg_Buchholz)
Newsgroups: comp.graphics.apps.gnuplot
Subject: Re: plot energy level
Date: Thu, 23 Apr 2020 07:13:31 +0200
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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


Subject: Re: plot energy level
From: alberto
Newsgroups: comp.graphics.apps.gnuplot
Date: Thu, 23 Apr 2020 08:50 UTC
References: 1 2
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Subject: Re: plot energy level
From: voodoo.b...@gmail.com (alberto)
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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


Subject: Re: plot energy level
From: Jörg_Buchholz
Newsgroups: comp.graphics.apps.gnuplot
Organization: A noiseless patient Spider
Date: Thu, 23 Apr 2020 19:12 UTC
References: 1 2 3
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From: bookwood...@freenet.de (Jörg_Buchholz)
Newsgroups: comp.graphics.apps.gnuplot
Subject: Re: plot energy level
Date: Thu, 23 Apr 2020 21:12:35 +0200
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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



Subject: Re: plot energy level
From: alberto
Newsgroups: comp.graphics.apps.gnuplot
Date: Fri, 24 Apr 2020 16:29 UTC
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Subject: Re: plot energy level
From: voodoo.b...@gmail.com (alberto)
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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


Subject: Re: plot energy level
From: Jörg_Buchholz
Newsgroups: comp.graphics.apps.gnuplot
Organization: A noiseless patient Spider
Date: Fri, 24 Apr 2020 18:15 UTC
References: 1 2 3 4 5
Path: i2pn2.org!i2pn.org!eternal-september.org!feeder.eternal-september.org!reader01.eternal-september.org!.POSTED!not-for-mail
From: bookwood...@freenet.de (Jörg_Buchholz)
Newsgroups: comp.graphics.apps.gnuplot
Subject: Re: plot energy level
Date: Fri, 24 Apr 2020 20:15:24 +0200
Organization: A noiseless patient Spider
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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



Subject: Re: plot energy level
From: Jörg_Buchholz
Newsgroups: comp.graphics.apps.gnuplot
Organization: A noiseless patient Spider
Date: Mon, 27 Apr 2020 07:56 UTC
References: 1 2 3 4 5
Path: i2pn2.org!i2pn.org!eternal-september.org!feeder.eternal-september.org!reader01.eternal-september.org!.POSTED!not-for-mail
From: bookwood...@freenet.de (Jörg_Buchholz)
Newsgroups: comp.graphics.apps.gnuplot
Subject: Re: plot energy level
Date: Mon, 27 Apr 2020 09:56:46 +0200
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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


Subject: Re: plot energy level
From: alberto
Newsgroups: comp.graphics.apps.gnuplot
Date: Mon, 27 Apr 2020 13:21 UTC
References: 1 2 3 4 5 6
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Date: Mon, 27 Apr 2020 06:21:26 -0700 (PDT)
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Subject: Re: plot energy level
From: voodoo.b...@gmail.com (alberto)
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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


1
rocksolid light 0.7.2
clearneti2ptor