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
|
#include "SimTKmolmodel.h"
#include <iostream>
#include <string>
#include <stdexcept>
using namespace std;
using namespace SimTK;
void testCompletePdbLineShouldBeOK()
{
// Truncate at character 57; has coordinates but nothing after
istringstream completeLine("ATOM 866 CA LEU A 112 30.133 37.313 21.927 0.90 34.39 C ");
PdbStructure pdbStructure(completeLine, PdbStructure::InputType::PDB);
const PdbAtom& atom = pdbStructure.getAtom(" CA ", PdbResidueId(112, ' '), "A");
SimTK_TEST_EQ_TOL(atom.getOccupancy(), 0.90, 1e-7);
SimTK_TEST_EQ_TOL(atom.getTemperatureFactor(), 34.39, 1e-7);
}
// Lack of coordinates should raise exception
void testMissingZCoordinateShouldRaiseException()
{
try {
istringstream trunc("ATOM 1 N ALA A 1 -52.630 -1.437");
PdbStructure pdbStructure(trunc, PdbStructure::InputType::PDB);
}
catch (...) {
return;
}
throw std::logic_error("Missing z-coordinate failed to raise an exception");
}
int main()
{
try {
testCompletePdbLineShouldBeOK();
testMissingZCoordinateShouldRaiseException();
cout << "PASSED" << endl;
return 0;
}
catch (const std::exception& e)
{
cerr << "EXCEPTION THROWN: " << e.what() << endl;
cerr << "FAILED" << endl;
return 1;
}
catch (...)
{
cerr << "UNKNOWN EXCEPTION THROWN" << endl;
cerr << "FAILED" << endl;
return 1;
}
}
|
