--- branches/mmeineke/mdtools/md_code/DirectionalAtom.cpp 2002/07/09 18:40:59 10 +++ trunk/mdtools/md_code/DirectionalAtom.cpp 2002/07/16 21:38:22 31 @@ -39,6 +39,22 @@ void DirectionalAtom::getU( double the_u[3] ){ Azz = q0Sqr - q1Sqr -q2Sqr +q3Sqr; } +void DirectionalAtom::getA( double the_A[3][3] ){ + + the_A[0][0] = Axx; + the_A[0][1] = Axy; + the_A[0][2] = Axz; + + the_A[1][0] = Ayx; + the_A[1][1] = Ayy; + the_A[1][2] = Ayz; + + the_A[2][0] = Azx; + the_A[2][1] = Azy; + the_A[2][2] = Azz; +} + + void DirectionalAtom::getU( double the_u[3] ){ the_u[0] = sux;