1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
|
#!/usr/bin/python3
# This source file is part of the Avogadro project.
# This source code is released under the 3-Clause BSD License, (see "LICENSE").
import argparse
import json
import sys
def getMetaData():
metaData = {}
metaData['inputFormat'] = 'xyz'
metaData['outputFormat'] = 'xyz'
metaData['operations'] = ['read', 'write']
metaData['identifier'] = 'ZYX Example Format'
metaData['name'] = 'ZYX'
metaData['description'] = "Mostly useless file format that reads xyz-style " +\
"files with reversed coordinates. Demonstrates " +\
"the implementation of a user-scripted file format."
metaData['fileExtensions'] = ['zyx']
metaData['mimeTypes'] = ['chemical/x-zyx']
return metaData
def write():
result = ""
# Just copy the first two lines: numAtoms and comment/title
result += sys.stdin.readline()
result += sys.stdin.readline()
for line in sys.stdin:
words = line.split()
result += '%-3s %9.5f %9.5f %9.5f' %\
(words[0], float(words[3]), float(words[2]), float(words[1]))
if len(words) > 4:
result += words[4:].join(' ')
result += '\n'
return result
def read():
result = ""
# Just copy the first two lines: numAtoms and comment/title
result += sys.stdin.readline()
result += sys.stdin.readline()
for line in sys.stdin:
words = line.split()
result += '%-3s %9.5f %9.5f %9.5f' %\
(words[0], float(words[3]), float(words[2]), float(words[1]))
if len(words) > 4:
result += words[4:].join(' ')
result += '\n'
return result
if __name__ == "__main__":
parser = argparse.ArgumentParser('Example file format script.')
parser.add_argument('--metadata', action='store_true')
parser.add_argument('--read', action='store_true')
parser.add_argument('--write', action='store_true')
parser.add_argument('--display-name', action='store_true')
parser.add_argument('--lang', nargs='?', default='en')
args = vars(parser.parse_args())
if args['metadata']:
print(json.dumps(getMetaData()))
elif args['display_name']:
print(getMetaData()['name'])
elif args['read']:
print(read())
elif args['write']:
print(write())
|
