質問編集履歴
2
誤字
test
CHANGED
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File without changes
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test
CHANGED
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@@ -36,6 +36,8 @@
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36
36
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37
37
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38
38
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39
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+
```
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40
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+
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39
41
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name = [""]*line_number
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40
42
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41
43
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xxx_coord = [0.0]*line_number
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@@ -46,19 +48,21 @@
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46
48
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47
49
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48
50
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51
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+
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52
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+
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49
53
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for k in range(atom_number):
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|
50
54
|
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|
51
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-
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|
55
|
+
line = input_file.readline()
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52
56
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|
|
53
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-
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|
57
|
+
items = line.split()
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|
54
58
|
|
|
55
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-
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59
|
+
atom_name[k] = items[0]
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56
60
|
|
|
57
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-
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|
61
|
+
xxx_coord[k] = float( items[1] )
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58
62
|
|
|
59
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-
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|
63
|
+
yyy_coord[k] = float( items[2] )
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60
64
|
|
|
61
|
-
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|
65
|
+
zzz_coord[k] = float( items[3] )
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62
66
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63
67
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k =+ 1
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64
68
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@@ -92,6 +96,8 @@
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92
96
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|
93
97
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|
94
98
|
|
|
99
|
+
```
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|
100
|
+
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|
95
101
|
|
|
96
102
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97
103
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1
修正
test
CHANGED
|
File without changes
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test
CHANGED
|
@@ -68,13 +68,13 @@
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68
68
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69
69
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if name == "C":
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70
70
|
|
|
71
|
-
continue
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|
71
|
+
continue
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|
72
72
|
|
|
73
73
|
for j in range(line_number):
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74
74
|
|
|
75
75
|
if atom_name == "C":
|
|
76
76
|
|
|
77
|
-
continue
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|
77
|
+
continue
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|
78
78
|
|
|
79
79
|
dx = xxx_coord[i] - xxx_coord[j]
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|
80
80
|
|