blob: 4d39cb5688ff06a433012b7aef01be36907a2f4d (
plain)
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
|
# Copyright 2006-2007 Nanorex, Inc. See LICENSE file for details.
"""
NE1 core-library-related API.
"""
class NE1_Lib:
"""
Core NE1 methods (to support the NH1 wizard.) This API is just to give an
idea - still needs to be thought through.
The premise of the getXxxUI() methods is that NE1 shall provide a set of
common UI for things for consistency, ie, so that the user only needs to
learn one widget for model tree node selection, and the same widget for
node selection is used everywhere.
"""
def getConstraintsSelectorUI(self):
"""
Returns the UI for selecting constraints.
"""
pass
def getMeasurementsSelectorUI(self):
"""
Returns the UI for selecting measurements.
"""
pass
def getAtomSetSelectorUI(self):
"""
Returns the UI for selecting atom set nodes from the model tree.
"""
pass
def detectUnMinized(self):
"""
Detects and reports whether there are un-minimized structures in any of
the simulation input files.
"""
pass
def checkJigSanity(self):
"""
Checks whether there are any unreasonable jig parameters in the
simulation.
"""
pass
def detectUnusedJigs(self):
"""
Detects and reports whether there are any unused jigs in the input MMP
files.
"""
pass
def detectReactionPoints(self):
"""
Detects and reports reaction points found in the structures in the
input files.
"""
pass
def checkSpinMultiplicity(self):
"""
Reports on spin mulitiplicity.
"""
pass
|
