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#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);
const PdbAtom& atom = pdbStructure.getAtom(" CA ", PdbResidueId(112, ' '), "A");
SimTK_ASSERT_ALWAYS(atom.getOccupancy() == 0.90, "Atom occupancy incorrectly parsed");
SimTK_ASSERT_ALWAYS(atom.getTemperatureFactor() == 34.39, "Atom temperature factor inorrectly parsed");
}
void testCoordinatesButNoOccupancyShouldBeOK()
{
// Truncate at character 57; has coordinates but nothing after
istringstream trunc57("ATOM 1 N ALA A 1 -52.630 -1.437 23.003");
PdbStructure pdbStructure(trunc57);
const PdbAtom& atom = pdbStructure.getAtom(" N ", PdbResidueId(1, ' '), "A");
SimTK_ASSERT_ALWAYS(atom.getOccupancy() == 1.00, "Atom occupancy incorrectly parsed");
SimTK_ASSERT_ALWAYS(atom.getTemperatureFactor() == 0.00, "Atom temperature factor inorrectly parsed");
}
// Lack of coordinates should raise exception
void testMissingZCoordinateShouldRaiseException()
{
try {
istringstream trunc("ATOM 1 N ALA A 1 -52.630 -1.437");
PdbStructure pdbStructure(trunc);
}
catch (...) {
return;
}
throw std::logic_error("Missing z-coordinate failed to raise an exception");
}
int main()
{
try {
testCompletePdbLineShouldBeOK();
testCoordinatesButNoOccupancyShouldBeOK();
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;
}
}
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