1program test 2 3 use FoX_wcml 4 implicit none 5 6 character(len=*), parameter :: filename = 'test.xml' 7 type(xmlf_t) :: xf 8 9 real, dimension(3,4) :: coords 10 character(len=2), dimension(4) :: elems 11 12 coords = reshape((/ 0.0, 0.0, 0.0, & 13 0.0, 1.203, 0.0, & 14 -0.934, -0.579, 0.0, & 15 0.934, -0.579, 0.0/), & 16 (/3,4/)) 17 18 elems = (/"C ", "O ", "H ", "H "/) 19 20 call cmlBeginFile(xf, filename, unit=-1) 21 call cmlStartCml(xf) 22 23 call cmlAddMolecule(xf, coords=coords, elements=elems, title="Formaldehyde", & 24 atomIds=(/"c1", "o1", "h1", "h2"/), bondAtom1Refs=(/"c1", "c1", "c1", "c1"/), & 25 bondAtom2Refs=(/"o1", "h1", "h2", "c1"/), bondOrders=(/"D", "S", "S", "S"/)) 26 27 call cmlFinishFile(xf) 28 29end program test 30