kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Dateien nach "mod/butadien" hochladen

Browse Source
This commit is contained in:
kilian
2026-08-28 12:57:51 +02:00
parent 3ac040b1c6
commit 482c067501
2 changed files with 207 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files
mod/butadien/dottodict.py
+13 -5
View File
@@ -6,9 +6,11 @@ import re
#for edge in graph: #for edge in graph:
#dir(edge) #dir(edge)
HYPERGRAPH = {} HYPERGRAPH = {
1: ([], ['Butadien']),
}
with open('out/014_dg_0_11100.dot', 'r') as file: with open('014_dg_0_11100.dot', 'r') as file:
graph = file.read() graph = file.read()
#print(re.findall( "// id = [0-9]+\\{ ('Butadien' |'p_\\{0,[0-9]\\} ){1,2}\\}, 'r_\\{[0|1]\\}', \\{ ('Butadien' |'p_\\{0,[0-9]\\} ){1,2}\\}", graph)[0]) #print(re.findall( "// id = [0-9]+\\{ ('Butadien' |'p_\\{0,[0-9]\\} ){1,2}\\}, 'r_\\{[0|1]\\}', \\{ ('Butadien' |'p_\\{0,[0-9]\\} ){1,2}\\}", graph)[0])
for edge in re.findall( "// id = [0-9]+\\{ [A-Za-z0-9_,{} ']+ \\}, 'r_\\{[0|1]\\}', \\{ [A-Za-z0-9_,{} ']+ \\}", graph): for edge in re.findall( "// id = [0-9]+\\{ [A-Za-z0-9_,{} ']+ \\}, 'r_\\{[0|1]\\}', \\{ [A-Za-z0-9_,{} ']+ \\}", graph):
@@ -16,7 +18,13 @@ with open('out/014_dg_0_11100.dot', 'r') as file:
index = int(re.findall("(?<=id = )(.*?)(?=\\{)", edge)[0]) index = int(re.findall("(?<=id = )(.*?)(?=\\{)", edge)[0])
educts = re.findall("(?<=\\{)(.*?)(?=\\}, 'r_\\{[0-1]\\}',)", edge)[0] educts = re.findall("(?<=\\{)(.*?)(?=\\}, 'r_\\{[0-1]\\}',)", edge)[0]
educt = re.findall("(?<= ')(.*?)(?=' )", educts) educt = re.findall("(?<= ')(.*?)(?=' )", educts)
products = re.findall("(?<='r_\\{[0-1]\\}', \\{)(.*?)(?=\\})", edge)[0] products = re.findall("(?<='r_\\{[0-1]\\}', \\{)(.*?)(?=\\ })", edge)[0]
product = re.findall("(?<= ')(.*?)(?=' )", products) product = re.findall("(?<= ')(.*?)(?=')", products)
HYPERGRAPH[index] = (educt, product) HYPERGRAPH[index] = (educt, product)
print(HYPERGRAPH)
with open('hypergraph.txt', 'w') as f:
f.write("HYPERGRAPH = {")
for edge, (head, tail) in HYPERGRAPH.items():
f.write(f'\t {edge}, ({head}, {tail}),\n')
f.write('}')
f.close
mod/butadien/hypergraph.txt
+194
View File
@@ -0,0 +1,194 @@
HYPERGRAPH = { 1, (['Butadien'], ['Butadien']),
4, (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']),
5, (['Butadien', 'Butadien'], ['Butadien', 'Butadien']),
7, (['Butadien', 'Butadien'], ['p_{0,2}']),
9, (['p_{0,0}', 'p_{0,0}'], ['p_{0,0}', 'p_{0,0}']),
10, (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']),
11, (['p_{0,0}', 'p_{0,1}'], ['p_{0,0}', 'p_{0,1}']),
13, (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']),
14, (['p_{0,0}', 'p_{0,2}'], ['p_{0,0}', 'p_{0,2}']),
15, (['Butadien', 'p_{0,0}'], ['Butadien', 'p_{0,0}']),
16, (['p_{0,1}', 'p_{0,1}'], ['p_{0,1}', 'p_{0,1}']),
18, (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']),
20, (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']),
21, (['Butadien', 'p_{0,1}'], ['Butadien', 'p_{0,1}']),
22, (['p_{0,1}', 'p_{0,2}'], ['p_{0,1}', 'p_{0,2}']),
23, (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']),
24, (['p_{0,2}', 'p_{0,2}'], ['p_{0,2}', 'p_{0,2}']),
25, (['Butadien', 'p_{0,2}'], ['Butadien', 'p_{0,2}']),
26, (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']),
28, (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']),
30, (['Butadien', 'p_{0,0}'], ['p_{0,7}']),
32, (['Butadien', 'p_{0,1}'], ['p_{0,8}']),
33, (['Butadien', 'p_{0,1}'], ['p_{0,5}']),
35, (['Butadien', 'p_{0,1}'], ['p_{0,9}']),
37, (['Butadien', 'p_{0,1}'], ['p_{0,10}']),
38, (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']),
42, (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']),
50, (['p_{0,3}', 'p_{0,3}'], ['p_{0,3}', 'p_{0,3}']),
51, (['p_{0,3}', 'p_{0,4}'], ['p_{0,3}', 'p_{0,4}']),
52, (['p_{0,3}', 'p_{0,5}'], ['p_{0,3}', 'p_{0,5}']),
53, (['p_{0,3}', 'p_{0,6}'], ['p_{0,3}', 'p_{0,6}']),
54, (['p_{0,3}', 'p_{0,8}'], ['p_{0,3}', 'p_{0,8}']),
55, (['p_{0,3}', 'p_{0,9}'], ['p_{0,3}', 'p_{0,9}']),
56, (['p_{0,3}', 'p_{0,10}'], ['p_{0,3}', 'p_{0,10}']),
57, (['p_{0,2}', 'p_{0,3}'], ['p_{0,2}', 'p_{0,3}']),
58, (['p_{0,0}', 'p_{0,3}'], ['p_{0,0}', 'p_{0,3}']),
59, (['Butadien', 'p_{0,3}'], ['Butadien', 'p_{0,3}']),
60, (['p_{0,1}', 'p_{0,3}'], ['p_{0,1}', 'p_{0,3}']),
61, (['p_{0,4}', 'p_{0,4}'], ['p_{0,4}', 'p_{0,4}']),
62, (['p_{0,4}', 'p_{0,5}'], ['p_{0,4}', 'p_{0,5}']),
64, (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']),
65, (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']),
66, (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']),
67, (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']),
68, (['Butadien', 'p_{0,4}'], ['Butadien', 'p_{0,4}']),
69, (['p_{0,1}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,4}']),
70, (['p_{0,4}', 'p_{0,6}'], ['p_{0,4}', 'p_{0,6}']),
71, (['p_{0,4}', 'p_{0,8}'], ['p_{0,4}', 'p_{0,8}']),
72, (['p_{0,4}', 'p_{0,9}'], ['p_{0,4}', 'p_{0,9}']),
73, (['p_{0,4}', 'p_{0,10}'], ['p_{0,4}', 'p_{0,10}']),
74, (['p_{0,2}', 'p_{0,4}'], ['p_{0,2}', 'p_{0,4}']),
75, (['p_{0,0}', 'p_{0,4}'], ['p_{0,0}', 'p_{0,4}']),
76, (['p_{0,5}', 'p_{0,5}'], ['p_{0,5}', 'p_{0,5}']),
77, (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']),
78, (['p_{0,2}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,5}']),
79, (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']),
80, (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']),
81, (['Butadien', 'p_{0,5}'], ['Butadien', 'p_{0,5}']),
82, (['p_{0,1}', 'p_{0,5}'], ['p_{0,1}', 'p_{0,5}']),
83, (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']),
84, (['p_{0,5}', 'p_{0,6}'], ['p_{0,5}', 'p_{0,6}']),
85, (['p_{0,5}', 'p_{0,8}'], ['p_{0,5}', 'p_{0,8}']),
86, (['p_{0,5}', 'p_{0,9}'], ['p_{0,5}', 'p_{0,9}']),
87, (['p_{0,5}', 'p_{0,10}'], ['p_{0,5}', 'p_{0,10}']),
88, (['p_{0,0}', 'p_{0,5}'], ['p_{0,0}', 'p_{0,5}']),
89, (['p_{0,6}', 'p_{0,6}'], ['p_{0,6}', 'p_{0,6}']),
90, (['p_{0,6}', 'p_{0,8}'], ['p_{0,6}', 'p_{0,8}']),
91, (['p_{0,6}', 'p_{0,9}'], ['p_{0,6}', 'p_{0,9}']),
92, (['p_{0,6}', 'p_{0,10}'], ['p_{0,6}', 'p_{0,10}']),
93, (['p_{0,2}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,6}']),
94, (['p_{0,0}', 'p_{0,6}'], ['p_{0,0}', 'p_{0,6}']),
95, (['Butadien', 'p_{0,6}'], ['Butadien', 'p_{0,6}']),
96, (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']),
97, (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']),
98, (['p_{0,1}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,6}']),
100, (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']),
102, (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']),
103, (['p_{0,8}', 'p_{0,8}'], ['p_{0,8}', 'p_{0,8}']),
104, (['p_{0,8}', 'p_{0,9}'], ['p_{0,8}', 'p_{0,9}']),
105, (['p_{0,8}', 'p_{0,10}'], ['p_{0,8}', 'p_{0,10}']),
106, (['p_{0,2}', 'p_{0,8}'], ['p_{0,2}', 'p_{0,8}']),
107, (['p_{0,0}', 'p_{0,8}'], ['p_{0,0}', 'p_{0,8}']),
108, (['Butadien', 'p_{0,8}'], ['Butadien', 'p_{0,8}']),
109, (['p_{0,1}', 'p_{0,8}'], ['p_{0,1}', 'p_{0,8}']),
110, (['p_{0,9}', 'p_{0,9}'], ['p_{0,9}', 'p_{0,9}']),
111, (['p_{0,9}', 'p_{0,10}'], ['p_{0,9}', 'p_{0,10}']),
112, (['p_{0,2}', 'p_{0,9}'], ['p_{0,2}', 'p_{0,9}']),
113, (['p_{0,0}', 'p_{0,9}'], ['p_{0,0}', 'p_{0,9}']),
114, (['Butadien', 'p_{0,9}'], ['Butadien', 'p_{0,9}']),
115, (['p_{0,1}', 'p_{0,9}'], ['p_{0,1}', 'p_{0,9}']),
116, (['p_{0,10}', 'p_{0,10}'], ['p_{0,10}', 'p_{0,10}']),
117, (['p_{0,2}', 'p_{0,10}'], ['p_{0,2}', 'p_{0,10}']),
118, (['p_{0,0}', 'p_{0,10}'], ['p_{0,0}', 'p_{0,10}']),
119, (['Butadien', 'p_{0,10}'], ['Butadien', 'p_{0,10}']),
120, (['p_{0,1}', 'p_{0,10}'], ['p_{0,1}', 'p_{0,10}']),
121, (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']),
123, (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']),
125, (['Butadien', 'p_{0,7}'], ['p_{0,17}']),
130, (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']),
132, (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']),
135, (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']),
136, (['p_{0,12}', 'p_{0,12}'], ['p_{0,12}', 'p_{0,12}']),
137, (['p_{0,12}', 'p_{0,13}'], ['p_{0,12}', 'p_{0,13}']),
138, (['p_{0,12}', 'p_{0,14}'], ['p_{0,12}', 'p_{0,14}']),
139, (['p_{0,12}', 'p_{0,15}'], ['p_{0,12}', 'p_{0,15}']),
140, (['p_{0,12}', 'p_{0,16}'], ['p_{0,12}', 'p_{0,16}']),
141, (['p_{0,8}', 'p_{0,12}'], ['p_{0,8}', 'p_{0,12}']),
142, (['p_{0,9}', 'p_{0,12}'], ['p_{0,9}', 'p_{0,12}']),
143, (['Butadien', 'p_{0,12}'], ['Butadien', 'p_{0,12}']),
144, (['p_{0,10}', 'p_{0,12}'], ['p_{0,10}', 'p_{0,12}']),
145, (['p_{0,0}', 'p_{0,12}'], ['p_{0,0}', 'p_{0,12}']),
146, (['p_{0,1}', 'p_{0,12}'], ['p_{0,1}', 'p_{0,12}']),
147, (['p_{0,2}', 'p_{0,12}'], ['p_{0,2}', 'p_{0,12}']),
148, (['p_{0,3}', 'p_{0,12}'], ['p_{0,3}', 'p_{0,12}']),
149, (['p_{0,4}', 'p_{0,12}'], ['p_{0,4}', 'p_{0,12}']),
150, (['p_{0,5}', 'p_{0,12}'], ['p_{0,5}', 'p_{0,12}']),
151, (['p_{0,6}', 'p_{0,12}'], ['p_{0,6}', 'p_{0,12}']),
152, (['p_{0,13}', 'p_{0,13}'], ['p_{0,13}', 'p_{0,13}']),
153, (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']),
154, (['Butadien', 'p_{0,13}'], ['Butadien', 'p_{0,13}']),
155, (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']),
156, (['p_{0,1}', 'p_{0,13}'], ['p_{0,1}', 'p_{0,13}']),
157, (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']),
158, (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']),
159, (['p_{0,4}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,13}']),
160, (['p_{0,5}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,13}']),
161, (['p_{0,6}', 'p_{0,13}'], ['p_{0,6}', 'p_{0,13}']),
162, (['p_{0,13}', 'p_{0,14}'], ['p_{0,13}', 'p_{0,14}']),
163, (['p_{0,13}', 'p_{0,15}'], ['p_{0,13}', 'p_{0,15}']),
164, (['p_{0,13}', 'p_{0,16}'], ['p_{0,13}', 'p_{0,16}']),
165, (['p_{0,8}', 'p_{0,13}'], ['p_{0,8}', 'p_{0,13}']),
166, (['p_{0,9}', 'p_{0,13}'], ['p_{0,9}', 'p_{0,13}']),
167, (['p_{0,10}', 'p_{0,13}'], ['p_{0,10}', 'p_{0,13}']),
168, (['p_{0,0}', 'p_{0,13}'], ['p_{0,0}', 'p_{0,13}']),
169, (['p_{0,2}', 'p_{0,13}'], ['p_{0,2}', 'p_{0,13}']),
170, (['p_{0,3}', 'p_{0,13}'], ['p_{0,3}', 'p_{0,13}']),
171, (['p_{0,14}', 'p_{0,14}'], ['p_{0,14}', 'p_{0,14}']),
172, (['p_{0,14}', 'p_{0,15}'], ['p_{0,14}', 'p_{0,15}']),
173, (['p_{0,14}', 'p_{0,16}'], ['p_{0,14}', 'p_{0,16}']),
174, (['p_{0,8}', 'p_{0,14}'], ['p_{0,8}', 'p_{0,14}']),
175, (['p_{0,9}', 'p_{0,14}'], ['p_{0,9}', 'p_{0,14}']),
176, (['Butadien', 'p_{0,14}'], ['Butadien', 'p_{0,14}']),
177, (['p_{0,10}', 'p_{0,14}'], ['p_{0,10}', 'p_{0,14}']),
178, (['p_{0,0}', 'p_{0,14}'], ['p_{0,0}', 'p_{0,14}']),
179, (['p_{0,1}', 'p_{0,14}'], ['p_{0,1}', 'p_{0,14}']),
180, (['p_{0,2}', 'p_{0,14}'], ['p_{0,2}', 'p_{0,14}']),
181, (['p_{0,3}', 'p_{0,14}'], ['p_{0,3}', 'p_{0,14}']),
182, (['p_{0,4}', 'p_{0,14}'], ['p_{0,4}', 'p_{0,14}']),
183, (['p_{0,5}', 'p_{0,14}'], ['p_{0,5}', 'p_{0,14}']),
184, (['p_{0,6}', 'p_{0,14}'], ['p_{0,6}', 'p_{0,14}']),
185, (['p_{0,15}', 'p_{0,15}'], ['p_{0,15}', 'p_{0,15}']),
186, (['p_{0,15}', 'p_{0,16}'], ['p_{0,15}', 'p_{0,16}']),
187, (['p_{0,8}', 'p_{0,15}'], ['p_{0,8}', 'p_{0,15}']),
188, (['p_{0,9}', 'p_{0,15}'], ['p_{0,9}', 'p_{0,15}']),
189, (['Butadien', 'p_{0,15}'], ['Butadien', 'p_{0,15}']),
190, (['p_{0,10}', 'p_{0,15}'], ['p_{0,10}', 'p_{0,15}']),
191, (['p_{0,0}', 'p_{0,15}'], ['p_{0,0}', 'p_{0,15}']),
192, (['p_{0,1}', 'p_{0,15}'], ['p_{0,1}', 'p_{0,15}']),
193, (['p_{0,2}', 'p_{0,15}'], ['p_{0,2}', 'p_{0,15}']),
194, (['p_{0,3}', 'p_{0,15}'], ['p_{0,3}', 'p_{0,15}']),
195, (['p_{0,4}', 'p_{0,15}'], ['p_{0,4}', 'p_{0,15}']),
196, (['p_{0,5}', 'p_{0,15}'], ['p_{0,5}', 'p_{0,15}']),
197, (['p_{0,6}', 'p_{0,15}'], ['p_{0,6}', 'p_{0,15}']),
198, (['p_{0,16}', 'p_{0,16}'], ['p_{0,16}', 'p_{0,16}']),
199, (['p_{0,8}', 'p_{0,16}'], ['p_{0,8}', 'p_{0,16}']),
200, (['p_{0,9}', 'p_{0,16}'], ['p_{0,9}', 'p_{0,16}']),
201, (['Butadien', 'p_{0,16}'], ['Butadien', 'p_{0,16}']),
202, (['p_{0,10}', 'p_{0,16}'], ['p_{0,10}', 'p_{0,16}']),
203, (['p_{0,0}', 'p_{0,16}'], ['p_{0,0}', 'p_{0,16}']),
204, (['p_{0,1}', 'p_{0,16}'], ['p_{0,1}', 'p_{0,16}']),
205, (['p_{0,2}', 'p_{0,16}'], ['p_{0,2}', 'p_{0,16}']),
206, (['p_{0,3}', 'p_{0,16}'], ['p_{0,3}', 'p_{0,16}']),
207, (['p_{0,4}', 'p_{0,16}'], ['p_{0,4}', 'p_{0,16}']),
208, (['p_{0,5}', 'p_{0,16}'], ['p_{0,5}', 'p_{0,16}']),
209, (['p_{0,6}', 'p_{0,16}'], ['p_{0,6}', 'p_{0,16}']),
211, (['Butadien', 'p_{0,11}'], ['p_{0,18}']),
8, (['p_{0,1}'], ['p_{0,1}']),
39, (['p_{0,3}'], ['p_{0,3}']),
40, (['p_{0,4}'], ['p_{0,4}']),
44, (['p_{0,5}'], ['p_{0,12}']),
45, (['p_{0,5}'], ['p_{0,5}']),
46, (['p_{0,6}'], ['p_{0,6}']),
47, (['p_{0,8}'], ['p_{0,8}']),
48, (['p_{0,9}'], ['p_{0,9}']),
49, (['p_{0,10}'], ['p_{0,10}']),
126, (['p_{0,11}'], ['p_{0,11}']),
127, (['p_{0,12}'], ['p_{0,5}']),
128, (['p_{0,12}'], ['p_{0,12}']),
129, (['p_{0,13}'], ['p_{0,13}']),
131, (['p_{0,14}'], ['p_{0,14}']),
133, (['p_{0,15}'], ['p_{0,15}']),
134, (['p_{0,16}'], ['p_{0,16}']),
212, (['p_{0,18}'], ['p_{0,18}']),
}