物質表データベースからのPHITS入力ファイルの作成 (materials__fromDatabase.py)¶
物質データの管理¶
物質データを一覧としてもっておくと便利
大体使用する物質は同じ
都度、文献値を探すのは面倒
マスターデータベースとしてもっておいて、データベースは同じものを使用．
使用する元素を指定して、使用する元素のみを引っ張ってきてソース入力ファイルを生成．
使い方¶
データベースの記載方法例¶
{
Air: {
Name: "NormalAir",
Density: -0.0012049,
Color: "cyan",
Comment: "JAERI-Tech-96-001 <-- JAERI-M6928",
Composition: {
H: -0.001,
C: -0.0126,
N: -75.5,
O: -23.2,
},
},
H2O: {
Name: "H2O",
Density: -1.0,
Color: "cyanblue",
Comment: "",
Composition: {
H: 2.0,
O: 1.0,
},
},
}
記載項目¶
Item |
Type |
Description |
|---|---|---|
Name |
(string) |
名前 |
Density |
(float) |
数密度(+) / 質量密度 (-) |
Color |
(string) |
色 |
Comment |
(string) |
コメント（自由記述） |
Composition |
(dict of float) |
物質の構成元素と数密度比(+) / 質量密度比(-) |
数密度は正の値、質量密度は負の値で記載する．
H2Oは H:2, O:1 の数密度比
構造鉄(SS400)に含まれる鉄と不純物炭素は質量%で Fe:-99.6% とC:-0.13% など負の値で質量密度比を記載．
元素には質量数を書くことができる．
例えば、 ホウ素 (B)の安定同位体比は、10B/11B：19.9%/80.1%
使用する物質の指定方法¶
materials.json 冒頭の設定箇所：settings 中の配列 "materialList" にタグを記載(推奨).
記載しない：全ての物質が "materials_phits.inp" に記載される．
実装¶
コード ( materials__fromJSON.py )¶
import os, sys, json5
# ========================================================= #
# === materials__fromJSON.py === #
# ========================================================= #
def materials__fromJSON( inpFile=None, outFile=None, keys=None ):
# ------------------------------------------------- #
# --- [1] arguments --- #
# ------------------------------------------------- #
if ( inpFile is None ): sys.exit( "[materials__fromJSON.py] inpFile == ???" )
if ( outFile is None ):
outFile = inpFile.replace( os.path.splitext(inpFile)[1], "_phits.inp" )
# ------------------------------------------------- #
# --- [2] load json file --- #
# ------------------------------------------------- #
with open( inpFile, "r" ) as f:
matDB = json5.load( f )
try:
settings = matDB.pop( "settings" )
except KeyError:
settings = None
if ( ( keys is None ) and ( settings is not None ) ) :
if ( "materialList" in settings ):
keys = settings["materialList"]
# ------------------------------------------------- #
# --- [3] format as a material_phits.inp --- #
# ------------------------------------------------- #
ret = generate__materialFile( matDB=matDB, outFile=outFile, settings=settings, keys=keys )
return()
# ========================================================= #
# === generate__materialFile === #
# ========================================================= #
def generate__materialFile( outFile=None, matDB=None, keys=None, settings=None ):
default_settings = { "characterSize":2.0, }
# ------------------------------------------------- #
# --- [1] arguments --- #
# ------------------------------------------------- #
if ( outFile is None ): sys.exit( "[save__materialFile] outFile == ???" )
if ( matDB is None ): sys.exit( "[save__materialFile] matDB == ???" )
if ( settings is None ): settings = default_settings
if ( keys is None ): keys = matDB.keys()
# ------------------------------------------------- #
# --- [2] make contents --- #
# ------------------------------------------------- #
pageTitle = show__section( section="material_phits.inp (PHITS)", \
bar_mark="=", comment_mark="$$", newLine=False )
matTitle = show__section( section="Material Section", \
bar_mark="-", comment_mark="$$", newLine=False )
matSection = "[Material]\n"
block1 = "\n" + pageTitle + "\n" + matTitle + "\n" + matSection + "\n"
for ik,key in enumerate(keys):
item = matDB[key]
title = "matNum[{0}] :: {1}".format( ik+1, item["Name"] )
section = show__section( section=title, bar_mark="-", comment_mark="$$" )
if ( len( item["Comment"] ) > 0 ):
comment = "$$ comment :: {}\n".format( item["Comment"] )
else:
comment = ""
matNumSection = "mat[{}]\n".format( ik+1 )
composition = item["Composition"]
composit_note = [ " "*4 + "{0:<10} {1:12.5e}\n".format(key,rate) \
for key,rate in composition.items() ]
matNumDefine = "$ <define> @{0:<25} = {1:10}\n"\
.format( item["Name"]+".matNum" , ik+1 )
DensityDefine = "$ <define> @{0:<25} = {1:10}\n"\
.format( item["Name"]+".Density", item["Density"] )
block1 += section + comment + matNumSection + "".join( composit_note ) + "\n"
block1 += matNumDefine + DensityDefine
# ------------------------------------------------- #
# --- [3] matNameColor section --- #
# ------------------------------------------------- #
colTitle = show__section( section="matNameColor section (PHITS)", \
bar_mark="-", comment_mark="$$" )
block2 = colTitle + "[MatNameColor]\n"
block2 += " {0:<4} {1:<18} {2:<10} {3:<20}\n".format("mat","name","size","color")
for ik,key in enumerate(keys):
item = matDB[key]
line = " {0:<4} {1:<18} {2:<10} {3:<20}\n"\
.format( ik+1, item["Name"], settings["characterSize"], item["Color"] )
block2 += line
block = block1 + "\n" + block2
# ------------------------------------------------- #
# --- [3] save in a file --- #
# ------------------------------------------------- #
with open( outFile, "w" ) as f:
f.write( block )
print( "[materials__fromJSON.py] outFile :: {} ".format( outFile ) )
return( block )
# ========================================================= #
# === show__section === #
# ========================================================= #
def show__section( section=None, length=71, bar_mark="-", comment_mark="#", \
sidebarLen=3, sideSpaceLen=1, newLine=True ):
# ------------------------------------------------- #
# --- [1] arguments --- #
# ------------------------------------------------- #
if ( section is None ): sys.exit( "[show__section.py] section == ???" )
# ------------------------------------------------- #
# --- [2] Length determination --- #
# ------------------------------------------------- #
sectLen = len(section)
uprlwrbar_Len = length - ( len( comment_mark ) + sideSpaceLen )*2
space_t_Len = ( length - len(section) - 2*( len( comment_mark ) \
+ sideSpaceLen*2 + sidebarLen ) )
space_f_Len = space_t_Len // 2
space_r_Len = space_t_Len - space_f_Len
# ------------------------------------------------- #
# --- [3] preparation --- #
# ------------------------------------------------- #
space_f = " "*space_f_Len
space_r = " "*space_r_Len
side1 = comment_mark + " "*sideSpaceLen
side2 = comment_mark + " "*sideSpaceLen + bar_mark*sidebarLen + " "*sideSpaceLen
# ------------------------------------------------- #
# --- [4] section contents --- #
# ------------------------------------------------- #
line1 = side1 + bar_mark*uprlwrbar_Len + side1[::-1] + "\n"
line2 = side2 + space_f + section + space_r + side2[::-1] + "\n"
lines = line1 + line2 + line1
if ( newLine ):
lines = "\n" + lines + "\n"
return( lines )
# ========================================================= #
# === Execution of Pragram === #
# ========================================================= #
if ( __name__=="__main__" ):
inpFile = "test/materials__fromJSON/materials.json"
materials__fromJSON( inpFile=inpFile )
入力ファイル ( materials.json )¶
{
settings: {
characterSize:2.0,
materialList:[ "Air", "H2O", "RaCl2", "SiO2", "Ti", "He", "Ta", "Al" ],
},
Air: {
Name: "Air",
Density: -0.0012049,
Color: "cyan",
Comment: "JAERI-Tech-96-001 <-- JAERI-M6928",
Composition: {
H: -0.001,
C: -0.0126,
N: -75.5,
O: -23.2,
},
},
H2O: {
Name: "H2O",
Density: -1.0,
Color: "cyanblue",
Comment: "",
Composition: {
H: 2.0,
O: 1.0,
},
},
Concrete: {
Name: "Concrete",
Density: -2.1,
Color: "yellow",
Comment: "Shahei-Keisan-Jitsumu-Manual-2007",
Composition: {
H: -0.0103,
C: -0.001,
O: -0.5446,
Mg: -0.0022,
Al: -0.0348,
Si: -0.346,
Ca: -0.0446,
Fe: -0.0143,
},
},
Polyethylen: {
Name: "Polyethylen",
Density: -0.87,
Color: "yellowgreen",
Comment: "PE:: Data from JAERI-Tech-96-001",
Composition: {
H: 2.0,
C: 1.0,
},
},
Fe: {
Name: "Fe",
Density: -7.86,
Color: "red",
Comment: "",
Composition: {
Fe: 1.0,
},
},
SS400: {
Name: "SS400",
Density: -7.85,
Color: "red",
Comment: "Structure Steel 400 N/m2",
Composition: {
Fe: -0.996,
Si: -0.002,
C: -0.0013,
S: -0.00025,
P: -0.0002,
},
},
SUS316: {
Name: "SUS316",
Density: -7.98,
Color: "red",
Comment: "Stainless Steel",
Composition: {
Fe: -0.669,
C: -0.0004,
Si: -0.00015,
Mn: -0.01,
P: -0.000225,
Ni: -0.12,
Cr: -0.17,
Mo: -0.025,
},
},
Al: {
Name: "Al",
Density: -2.7,
Color: "pink",
Comment: "pure Aluminum",
Composition: {
Al: 1.0,
},
},
Pb: {
Name: "Pb",
Density: -11.34,
Color: "orange",
Comment: "pure Lead",
Composition: {
Pb: 1.0,
},
},
Ti: {
Name: "Ti",
Density: -4.51,
Color: "darkred",
Comment: "pure Titanium",
Composition: {
Ti: 1.0,
},
},
Ta: {
Name: "Ta",
Density: -16.654,
Color: "purple",
Comment: "pure Tantal",
Composition: {
Ta: 1.0,
},
},
Ra: {
Name: "Ra",
Density: -5.5,
Color: "violet",
Comment: "pure Radium",
Composition: {
"226Ra": 1.0,
},
},
He: {
Name: "He",
Density: -0.000179,
Color: "pastelcyan",
Comment: "",
Composition: {
He: 1.0,
},
},
N: {
Name: "N",
Density: -0.00125,
Color: "pastelgreen",
Comment: "",
Composition: {
N: 1.0,
},
},
"SiO2": {
Name: "SiO2",
Density: -2.196,
Color: "blue",
Comment: "Quartz-Glass",
Composition: {
Si: 1.0,
O: 2.0,
},
},
Soil: {
Name: "Soil",
Density: -1.52,
Color: "brown",
Comment: "Houshasen-Shahei-Handbook-Kisohen <-- JAERI-M8171",
Composition: {
H: 0.0226,
O: 0.0326,
Na: 0.000401,
Mg: 0.000254,
Al: 0.0034,
Si: 0.00691,
K: 0.000102,
Ca: 0.000226,
Ti: 9.13e-05,
Fe: 0.000957,
},
},
"Boron-PE": {
Name: "Boron-PE",
Density: -0.98,
Color: "yellowgreen",
Comment: "PE B-770 wt.10% B2O3 wt.90% HDPE(C2H4)",
Composition: {
H: -0.129,
C: -0.771,
B: -0.031,
O: -0.069,
},
},
RaCl2: {
Name: "RaCl2",
Density: -4.9,
Color: "violet",
Comment: "",
Composition: {
"226Ra": 1.0,
Cl: 2.0,
},
},
}
生成される入力ファイル ( materials_phits.inp )¶
$$ ================================================================= $$
$$ === material_phits.inp (PHITS) === $$
$$ ================================================================= $$
$$ ----------------------------------------------------------------- $$
$$ --- Material Section --- $$
$$ ----------------------------------------------------------------- $$
[Material]
$$ ----------------------------------------------------------------- $$
$$ --- matNum[1] :: Air --- $$
$$ ----------------------------------------------------------------- $$
$$ comment :: JAERI-Tech-96-001 <-- JAERI-M6928
mat[1]
H -1.00000e-03
C -1.26000e-02
N -7.55000e+01
O -2.32000e+01
$ <define> @Air.matNum = 1
$ <define> @Air.Density = -0.0012049
$$ ----------------------------------------------------------------- $$
$$ --- matNum[2] :: H2O --- $$
$$ ----------------------------------------------------------------- $$
mat[2]
H 2.00000e+00
O 1.00000e+00
$ <define> @H2O.matNum = 2
$ <define> @H2O.Density = -1.0
$$ ----------------------------------------------------------------- $$
$$ --- matNum[3] :: RaCl2 --- $$
$$ ----------------------------------------------------------------- $$
mat[3]
226Ra 1.00000e+00
Cl 2.00000e+00
$ <define> @RaCl2.matNum = 3
$ <define> @RaCl2.Density = -4.9
$$ ----------------------------------------------------------------- $$
$$ --- matNum[4] :: SiO2 --- $$
$$ ----------------------------------------------------------------- $$
$$ comment :: Quartz-Glass
mat[4]
Si 1.00000e+00
O 2.00000e+00
$ <define> @SiO2.matNum = 4
$ <define> @SiO2.Density = -2.196
$$ ----------------------------------------------------------------- $$
$$ --- matNum[5] :: Ti --- $$
$$ ----------------------------------------------------------------- $$
$$ comment :: pure Titanium
mat[5]
Ti 1.00000e+00
$ <define> @Ti.matNum = 5
$ <define> @Ti.Density = -4.51
$$ ----------------------------------------------------------------- $$
$$ --- matNum[6] :: He --- $$
$$ ----------------------------------------------------------------- $$
mat[6]
He 1.00000e+00
$ <define> @He.matNum = 6
$ <define> @He.Density = -0.000179
$$ ----------------------------------------------------------------- $$
$$ --- matNum[7] :: Ta --- $$
$$ ----------------------------------------------------------------- $$
$$ comment :: pure Tantal
mat[7]
Ta 1.00000e+00
$ <define> @Ta.matNum = 7
$ <define> @Ta.Density = -16.654
$$ ----------------------------------------------------------------- $$
$$ --- matNum[8] :: Al --- $$
$$ ----------------------------------------------------------------- $$
$$ comment :: pure Aluminum
mat[8]
Al 1.00000e+00
$ <define> @Al.matNum = 8
$ <define> @Al.Density = -2.7
$$ ----------------------------------------------------------------- $$
$$ --- matNameColor section (PHITS) --- $$
$$ ----------------------------------------------------------------- $$
[MatNameColor]
mat name size color
1 Air 2.0 cyan
2 H2O 2.0 cyanblue
3 RaCl2 2.0 violet
4 SiO2 2.0 blue
5 Ti 2.0 darkred
6 He 2.0 pastelcyan
7 Ta 2.0 purple
8 Al 2.0 pink
