--- trunk/OOPSE/libmdtools/DumpWriter.cpp 2004/04/05 19:42:13 1096 +++ trunk/OOPSE/libmdtools/DumpWriter.cpp 2004/04/12 20:32:20 1097 @@ -227,7 +227,7 @@ void DumpWriter::writeFrame( vector& outFil int nAtoms = entry_plug->n_atoms; #endif //is_mpi - double q[4]; + double q[4], ji[3]; DirectionalAtom* dAtom; Atom** atoms = entry_plug->atoms; double pos[3], vel[3]; @@ -274,6 +274,7 @@ void DumpWriter::writeFrame( vector& outFil dAtom = (DirectionalAtom *)atoms[i]; dAtom->getQ( q ); + dAtom->getJ( ji ); sprintf( tempBuffer, "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n", @@ -281,9 +282,9 @@ void DumpWriter::writeFrame( vector& outFil q[1], q[2], q[3], - dAtom->getJx(), - dAtom->getJy(), - dAtom->getJz()); + ji[0], + ji[1], + ji[2]); strcat( writeLine, tempBuffer ); } else @@ -416,6 +417,7 @@ void DumpWriter::writeFrame( vector& outFil dAtom = (DirectionalAtom *)atoms[local_index]; dAtom->getQ( q ); + dAtom->getJ( ji ); for (int j = 0; j < 6 ; j++) atomData13[j] = atomData6[j]; @@ -425,9 +427,9 @@ void DumpWriter::writeFrame( vector& outFil atomData13[8] = q[2]; atomData13[9] = q[3]; - atomData13[10] = dAtom->getJx(); - atomData13[11] = dAtom->getJy(); - atomData13[12] = dAtom->getJz(); + atomData13[10] = ji[0]; + atomData13[11] = ji[1]; + atomData13[12] = ji[2]; } } else { @@ -544,6 +546,7 @@ void DumpWriter::writeFrame( vector& outFil dAtom = (DirectionalAtom *)atoms[local_index]; dAtom->getQ( q ); + dAtom->getJ( ji ); for (int j = 0; j < 6 ; j++) atomData13[j] = atomData6[j]; @@ -553,9 +556,9 @@ void DumpWriter::writeFrame( vector& outFil atomData13[8] = q[2]; atomData13[9] = q[3]; - atomData13[10] = dAtom->getJx(); - atomData13[11] = dAtom->getJy(); - atomData13[12] = dAtom->getJz(); + atomData13[10] = ji[0]; + atomData13[11] = ji[1]; + atomData13[12] = ji[2]; } } else {