ChemCpp: molecule_example.cpp

00001 #include <molecule.h>
00002 
00003 void main()
00004 {
00005         // create the water molecule
00006         Molecule* water = new Molecule;
00007         water->setName("water");
00008         water->addAtom("H");
00009         water->addAtom("H");
00010         water->addAtom("O");
00011         water->linkAtoms(0,2,SINGLEBOND);
00012         water->linkAtoms(1,2,SINGLEBOND);
00013 
00014         water->describeLong();
00015 
00016 }