🗾 🤘🏾 📰 SciArtで会議のロゴをどのように強調したか 💎 📑 🤞🏻

昨年（2020年）、パンデミックに関連して、計算化学に関するオンライン科学会議を開催し、そのロゴを作成しました。カットの下には、少量の量子力学、モンテカルロ法、Python、およびGnuplotを使用して、今年（2021）年の会議に向けてどのようにポンプを投入したかについてのストーリーがあります。

少し背景

2020年、コロナウイルスは勢いを増し、制限が課せられ、科学的議論のレベルを維持し、世界中に散らばっているロシア語を話す科学者間の科学的協力を改善し、残りのすべての利益のために、私たちはオンライン計算化学。

しかし、ロゴのない会議とは何ですか？そして、会議の組織委員会のすべての芸術的（「悪い」という言葉から）可能性をこぶしに集めて、ロゴがInkscapeで作成されました：

InkscapeとJmol + Gimp（フラーレンを描くため）で作成したオリジナルのロゴ。

. , d- . - Firefly, , , , . , . : ψ, , . , . to Pimp My ~~Ride~~ Logo.

, 2020 , -. . , - ?

. :

- ψ ( ), (x,y,z)=r. . r₀, r₁, r₂, ..., r_N, N - . ψ_n=ψ(r_n). , Python :

r_n r_trial, (x_n,y_n,z_n) r_n -δ +δ, δ — , ,
p_acc = |ψ_trial|²/|ψ_n|², q 0 1, p_acc q: p_acc<q, (r_n₊₁=r_n), , (r_n₊₁=r_trial),
, , -0.1⋅δ +0.1⋅δ.

, , . 10% , , , . .

. d- :

$\ psi（x、y、z）= x \ cdot y \ cdot \ exp（-r）$

r — r, , . , . , , :

$\ psi（x、y、z）=（0.05 \ cdot y ^ 3 + 0.9 \ cdot x \ cdot y）\ cdot \ exp（-r）$

, , .

Python

import numpy as np
import random as rnd

DXYZ = 4.0
dxyz = 0.1*DXYZ

def getWFN(R, a=0.05, b=0.9, R0=1.0):
    return (a*(R[1])**3 + b*R[0]*R[1])*np.exp(-np.sqrt(np.dot(R,R))/R0)

Npts = 40000
N2ignore = Npts/10

outf = open("wfn.dat", "w")
outfp = open("wfn_pos.dat", "w")
outfn = open("wfn_neg.dat", "w")

genNewXYZ = lambda xyz, shift: xyz + np.array([rnd.uniform(-shift,shift) for q in range(0,3)])

XYZ = np.array([1.0,1.0,0.0])
Psi = getWFN(XYZ, DXYZ)

for i in range(0,Npts):
    trialXYZ = genNewXYZ(XYZ, DXYZ)
    trialPsi = getWFN(trialXYZ)
    if i % N2ignore == 0:
        print("step #%i" % (i))

    Ptrial = rnd.random()
    Ptest = trialPsi**2/Psi**2

    Accepted = False
    if Ptrial < Ptest:
        Psi = trialPsi
        XYZ = trialXYZ
        Accepted = True

    if i>N2ignore:
        r2save = XYZ
        if not Accepted:
            r2save = genNewXYZ(XYZ, dxyz)
        outf.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))
        if Psi > 0.0:
            outfp.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))
        else:
            outfn.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))

$\ psi（x、y、z）= \ begin {cases}（y ^ 3 + 0.5 \ cdot y）\ cdot \ exp \ left（-\ frac {| x |} {0.2}-\ frac {| y | } {0.5}-\ frac {| z |} {0.2} \ right）\、\ y <0 \\ 0、\ y \ geq 0 \ end {cases}$

Python

import numpy as np
import random as rnd

DXYZ = 0.5
dxyz = 0.1*DXYZ

def getWFN(R, a=1.0, b=0.5, X0=0.2, Y0=0.5, Z0=0.2):
    if R[1]<0.:
        return (a*(R[1])**3 + b*R[1])*np.exp(-np.abs(R[0])/X0 - np.abs(R[1])/Y0 - np.abs(R[2])/Z0)
    else: 
        return 0.0

Npts = 20000
N2ignore = Npts/10

outf = open("body.dat", "w")

genNewXYZ = lambda xyz, shift: xyz + np.array([rnd.uniform(-shift,shift) for q in range(0,3)])

XYZ = np.array([0.0,-0.2,0.0])
Psi = getWFN(XYZ, DXYZ)

for i in range(0,Npts):
    trialXYZ = genNewXYZ(XYZ, DXYZ)
    trialPsi = getWFN(trialXYZ)
    if i % N2ignore == 0:
        print("step #%i" % (i))

    Ptrial = rnd.random()
    Ptest = trialPsi**2/Psi**2

    Accepted = False
    if Ptrial < Ptest:
        Psi = trialPsi
        XYZ = trialXYZ
        Accepted = True

    if i>N2ignore:
        r2save = XYZ
        if not Accepted:
            r2save = genNewXYZ(XYZ, dxyz)

        outf.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))

, s-:

$\ psi（x、y、z）= \ exp \ left（-\ frac {| x |} {0.3}-\ frac {| y |} {0.5}-\ frac {| z |} {0.3} \ right ）$

Python

import numpy as np
import random as rnd

DXYZ = 0.9
dxyz = 0.1*DXYZ

def getWFN(R, a=1.0, b=0.5, X0=0.3, Y0=0.5, Z0=0.3):
    return np.exp(-np.abs(R[0])/X0 - np.abs(R[1])/Y0 - np.abs(R[2])/Z0)

Npts = 10000
N2ignore = Npts/10

outf = open("head.dat", "w")

genNewXYZ = lambda xyz, shift: xyz + np.array([rnd.uniform(-shift,shift) for q in range(0,3)])

XYZ = np.array([0.0,-0.2,0.0])
Psi = getWFN(XYZ, DXYZ)

for i in range(0,Npts):
    trialXYZ = genNewXYZ(XYZ, DXYZ)
    trialPsi = getWFN(trialXYZ)
    if i % N2ignore == 0:
        print("step #%i" % (i))

    Ptrial = rnd.random()
    Ptest = trialPsi**2/Psi**2

    Accepted = False
    if Ptrial < Ptest:
        Psi = trialPsi
        XYZ = trialXYZ
        Accepted = True

    if i>N2ignore:
        r2save = XYZ
        if not Accepted:
            r2save = genNewXYZ(XYZ, dxyz)

        outf.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))

, , :

$\ psi（x、y、z）= \ begin {cases}（y ^ 3 + 0.5 \ cdot y）\ cdot \ exp \ left（-\ frac {| x |} {0.4}-\ frac {| y | } {0.68}-\ frac {| z |} {0.3} \ right）\、\ y <0 \\ 0、\ y \ geq 0 \ end {cases}$

Python

import numpy as np
import random as rnd

DXYZ = 0.9
dxyz = 0.1*DXYZ

def getWFN(R, a=1.0, b=0.5, X0=0.4, Y0=0.68, Z0=0.3):
    if R[1]<0.:
        return (a*(R[1])**3 + b*R[1])*np.exp(-np.abs(R[0])/X0 - np.abs(R[1])/Y0 - np.abs(R[2])/Z0)
    else: 
        return 0.0

Npts = 1000
N2ignore = Npts/10

outf = open("body_fire.dat", "w")

genNewXYZ = lambda xyz, shift: xyz + np.array([rnd.uniform(-shift,shift) for q in range(0,3)])

XYZ = np.array([0.0,-0.2,0.0])
Psi = getWFN(XYZ, DXYZ)

for i in range(0,Npts):
    trialXYZ = genNewXYZ(XYZ, DXYZ)
    trialPsi = getWFN(trialXYZ)
    if i % N2ignore == 0:
        print("step #%i" % (i))

    Ptrial = rnd.random()
    Ptest = trialPsi**2/Psi**2

    Accepted = False
    if Ptrial < Ptest:
        Psi = trialPsi
        XYZ = trialXYZ
        Accepted = True

    if i>N2ignore:
        r2save = XYZ
        if not Accepted:
            r2save = genNewXYZ(XYZ, dxyz)

        outf.write(" %15.10f %15.10f %15.10f %15.5e\n" % tuple(list(r2save)+[Psi]))

(x_n, y_n, z_n, ψ_n) n=0,1,2,..., . Gnuplot multiplot. (set view map). , : https://github.com/Gnuplotting/gnuplot-palettes.

inferno, — ylrd, . - : plasma, parula, — prgn.

Plasma — , - , . Parula , , ... , , , . prgn, : , , . Inkscape .

Gnuplot

#set terminal pngcairo size 1500,1500   transparent 
set terminal pngcairo size 1500,1500  background rgb '#080045' 
set output "ff_v2.png" 

set multiplot

set view map 
set size ratio 1

unset colorbox
unset border
unset key
unset xtics
unset ytics

XMax = 7.

set xrange [-XMax:XMax]
set yrange [-XMax:XMax]

set pm3d depthorder hidden3d 1
set hidden3d

set style fill  transparent solid 0.35 noborder
set style circle radius 0.02

load 'prgn.pal'

#load 'plasma.pal'
#load 'parula.pal'
splot 'wfn_pos.dat' u 2:1:3:4 w p pt 7 ps 2 lc palette


splot 'wfn_neg.dat' u 2:1:3:4 w p pt 7 ps 2 lc palette
      
load 'inferno.pal'
splot 'body.dat' u 1:2:3:4 w l lc palette
      
splot 'head.dat' u 1:2:3:4 w l lc palette

load 'ylrd.pal'
splot 'body_fire.dat' u 1:2:3:(-$4)  w l lw 3 lc palette

— (. ): , , . :)

P.S.

, - , . , , YouTube .

SciArtで会議のロゴをどのように強調したか

少し背景

P.S.

More articles: