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
78
79
80
81
82
83
84
85
86
87
88
89
90
91
|
using System;
using System.Diagnostics;
using GraphMolWrap;
using Xunit;
namespace RdkitTests
{
public class ToMolMemoryTest
{
private static readonly long OneHundredMB = 1024 * 1024 * 100;
private static readonly long TwoHundredMB = OneHundredMB * 2;
private static void gc()
{
GC.Collect();
GC.WaitForPendingFinalizers();
GC.Collect();
}
[Fact]
public void TestSmilesToMolMemoryUsage()
{
string smi =
"CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)O";
var before = Process.GetCurrentProcess().VirtualMemorySize64;
var privateBefore = Process.GetCurrentProcess().PrivateMemorySize64;
long after;
long privateAfter;
for (int i = 0; i < 500; ++i)
{
RWMol mol = RDKFuncs.SmilesToMol(smi);
RWMol mol2 = RWMol.MolFromSmiles(smi);
if (i % 50 == 0)
{
gc();
after = Process.GetCurrentProcess().VirtualMemorySize64;
Assert.True(after - before < TwoHundredMB);
privateAfter = Process.GetCurrentProcess().PrivateMemorySize64;
Assert.True(privateAfter - privateBefore < OneHundredMB);
}
}
gc();
after = Process.GetCurrentProcess().VirtualMemorySize64;
Assert.True(after - before < TwoHundredMB);
privateAfter = Process.GetCurrentProcess().PrivateMemorySize64;
Assert.True(privateAfter - privateBefore < OneHundredMB);
}
[Fact]
public void TestMolBlockToMolMemoryUsage()
{
var block = @"
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
M END
";
var before = Process.GetCurrentProcess().VirtualMemorySize64;
long after;
for (int i = 0; i < 500; ++i)
{
RWMol mol = RDKFuncs.MolBlockToMol(block);
if (i % 50 == 0)
{
gc();
after = Process.GetCurrentProcess().VirtualMemorySize64;
Assert.True(after - before < TwoHundredMB);
}
}
gc();
after = System.Diagnostics.Process.GetCurrentProcess().PeakVirtualMemorySize64;
Assert.True(after - before < TwoHundredMB);
}
}
}
|
