本文整理汇总了C++中Bond::atom1方法的典型用法代码示例。如果您正苦于以下问题：C++ Bond::atom1方法的具体用法？C++ Bond::atom1怎么用？C++ Bond::atom1使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Bond的用法示例。
在下文中一共展示了Bond::atom1方法的3个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1:
TEST(CjsonTest, saveFile)
{
CjsonFormat cjson;
Molecule savedMolecule, molecule;
bool success = cjson.readFile(std::string(AVOGADRO_DATA) +
"/data/ethane.cjson",
savedMolecule);
EXPECT_TRUE(success);
EXPECT_EQ(cjson.error(), "");
success = cjson.writeFile("ethanetmp.cjson", savedMolecule);
EXPECT_TRUE(success);
EXPECT_EQ(cjson.error(), "");
// Now read the file back in and check a few key values are still present.
success = cjson.readFile("ethanetmp.cjson", molecule);
EXPECT_TRUE(success);
EXPECT_EQ(cjson.error(), "");
EXPECT_EQ(molecule.data("name").toString(), "Ethane");
EXPECT_EQ(molecule.atomCount(), static_cast<size_t>(8));
EXPECT_EQ(molecule.bondCount(), static_cast<size_t>(7));
Atom atom = molecule.atom(7);
EXPECT_EQ(atom.atomicNumber(), static_cast<unsigned char>(1));
EXPECT_EQ(atom.position3d().x(), -1.184988);
EXPECT_EQ(atom.position3d().y(), 0.004424);
EXPECT_EQ(atom.position3d().z(), -0.987522);
Bond bond = molecule.bond(0);
EXPECT_EQ(bond.atom1().index(), static_cast<size_t>(0));
EXPECT_EQ(bond.atom2().index(), static_cast<size_t>(1));
EXPECT_EQ(bond.order(), static_cast<unsigned char>(1));
}示例2:
TEST_F(MoleculeTest, addBond)
{
Molecule molecule;
EXPECT_EQ(molecule.bondCount(), static_cast<Index>(0));
Atom a = molecule.addAtom(1);
Atom b = molecule.addAtom(1);
Bond bondAB = molecule.addBond(a, b);
EXPECT_TRUE(bondAB.isValid());
EXPECT_EQ(bondAB.molecule(), &molecule);
EXPECT_EQ(molecule.bondCount(), static_cast<Index>(1));
EXPECT_EQ(bondAB.index(), static_cast<Index>(0));
EXPECT_EQ(bondAB.atom1().index(), a.index());
EXPECT_EQ(bondAB.atom2().index(), b.index());
EXPECT_EQ(bondAB.order(), static_cast<unsigned char>(1));
Atom c = molecule.addAtom(1);
Bond bondBC = molecule.addBond(b, c, 2);
EXPECT_TRUE(bondBC.isValid());
EXPECT_EQ(molecule.bondCount(), static_cast<Index>(2));
EXPECT_EQ(bondBC.index(), static_cast<Index>(1));
EXPECT_EQ(bondBC.order(), static_cast<unsigned char>(2));
// try to lookup nonexistant bond
Bond bond = molecule.bond(a, c);
EXPECT_FALSE(bond.isValid());
// try to lookup bond between a and b
bond = molecule.bond(a, b);
EXPECT_TRUE(bond.isValid());
EXPECT_EQ(bond.molecule(), &molecule);
EXPECT_EQ(bond.atom1().index(), a.index());
EXPECT_EQ(bond.atom2().index(), b.index());
// try to lookup bond between b and c by index
bond = molecule.bond(1);
EXPECT_TRUE(bond.isValid());
EXPECT_EQ(bond.molecule(), &molecule);
EXPECT_EQ(bond.atom1().index(), b.index());
EXPECT_EQ(bond.atom2().index(), c.index());
}示例3:
TEST(FileFormatManagerTest, writeFileGuessCml)
{
Molecule readMol, writeMol;
FileFormatManager::instance().readFile(readMol,
std::string(AVOGADRO_DATA)
+ "/data/ethane.cml");
FileFormatManager::instance().writeFile(readMol, "ethanemanagertmp.cml");
// Now read the file back in and check a few key values are still present.
FileFormatManager::instance().readFile(writeMol, "ethanemanagertmp.cml");
EXPECT_EQ(writeMol.data("name").toString(), "Ethane");
EXPECT_EQ(writeMol.atomCount(), static_cast<size_t>(8));
EXPECT_EQ(writeMol.bondCount(), static_cast<size_t>(7));
Atom atom = writeMol.atom(7);
EXPECT_EQ(atom.atomicNumber(), static_cast<unsigned char>(1));
EXPECT_EQ(atom.position3d().x(), -1.18499);
EXPECT_EQ(atom.position3d().y(), 0.004424);
EXPECT_EQ(atom.position3d().z(), -0.987522);
Bond bond = writeMol.bond(0);
EXPECT_EQ(bond.atom1().index(), static_cast<size_t>(0));
EXPECT_EQ(bond.atom2().index(), static_cast<size_t>(1));
EXPECT_EQ(bond.order(), static_cast<unsigned char>(1));
}