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#include "obbench.h"
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
std::string GetFilename(const std::string &filename)
{
std::string path = TESTDATADIR + filename;
return path;
}
using namespace OpenBabel;
void benchmarkOBMol1()
{
OB_NAMED_BENCHMARK("OBMol 1: create/destroy OBMol with 10000 atoms") {
OBMol mol;
for (unsigned int i = 0; i < 10000; ++i)
mol.NewAtom();
}
}
void benchmarkOBMol2()
{
OBConversion conv;
OB_REQUIRE( conv.SetInFormat("pdb") );
OB_NAMED_BENCHMARK("OBMol 2: reading pdb file with 1788 atoms") {
OBMol mol;
conv.ReadFile(&mol, GetFilename("1DRF.pdb"));
}
}
void benchmarkOBMol3()
{
OBConversion conv;
OB_REQUIRE( conv.SetInFormat("pdb") );
OB_NAMED_BENCHMARK("OBMol 2: reading pdb file with 18448 atoms") {
OBMol mol;
conv.ReadFile(&mol, GetFilename("3G61.pdb"));
}
}
int main()
{
benchmarkOBMol1();
benchmarkOBMol2();
benchmarkOBMol3();
}
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