--- trunk/OOPSE/libmdtools/DirectionalAtom.cpp 2003/03/21 17:42:12 378 +++ trunk/OOPSE/libmdtools/DirectionalAtom.cpp 2003/07/14 21:28:54 597 @@ -2,14 +2,8 @@ #include "Atom.hpp" -double* Atom::pos; // the position array -double* Atom::vel; // the velocity array -double* Atom::frc; // the forc array -double* Atom::trq; // the torque vector ( space fixed ) -double* Atom::Amat; // the rotation matrix -double* Atom::mu; // the array of dipole moments -double* Atom::ul; // the lab frame unit directional vector + void DirectionalAtom::setA( double the_A[3][3] ){ Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; @@ -66,7 +60,15 @@ void DirectionalAtom::getA( double the_A[3][3] ){ the_A[2][2] = Amat[Azz]; } +void DirectionalAtom::printAmatIndex( void ){ + std::cerr << "Atom[" << index << "] index =>\n" + << "[ " << Axx << ", " << Axy << ", " << Axz << " ]\n" + << "[ " << Ayx << ", " << Ayy << ", " << Ayz << " ]\n" + << "[ " << Azx << ", " << Azy << ", " << Azz << " ]\n"; +} + + void DirectionalAtom::getU( double the_u[3] ){ the_u[0] = sux;