--- trunk/OOPSE-2.0/src/visitors/AtomVisitor.cpp 2005/03/01 20:10:14 2069 +++ trunk/OOPSE-2.0/src/visitors/AtomVisitor.cpp 2005/03/08 21:07:49 2091 @@ -132,7 +132,7 @@ void SSDAtomVisitor::visit(DirectionalAtom *datom) { newVec = rotTrans * u; atomInfo = new AtomInfo; - atomInfo->AtomType = "X"; + atomInfo->atomTypeName = "X"; atomInfo->pos[0] = pos[0]; atomInfo->pos[1] = pos[1]; atomInfo->pos[2] = pos[2]; @@ -147,7 +147,7 @@ void SSDAtomVisitor::visit(DirectionalAtom *datom) { newVec = rotTrans * ox; atomInfo = new AtomInfo; - atomInfo->AtomType = "O"; + atomInfo->atomTypeName = "O"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -160,7 +160,7 @@ void SSDAtomVisitor::visit(DirectionalAtom *datom) { //matVecMul3(rotTrans, h1, newVec); newVec = rotTrans * h1; atomInfo = new AtomInfo; - atomInfo->AtomType = "H"; + atomInfo->atomTypeName = "H"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -173,7 +173,7 @@ void SSDAtomVisitor::visit(DirectionalAtom *datom) { //matVecMul3(rotTrans, h2, newVec); newVec = rotTrans * h2; atomInfo = new AtomInfo; - atomInfo->AtomType = "H"; + atomInfo->atomTypeName = "H"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -267,7 +267,7 @@ void LinearAtomVisitor::visit(DirectionalAtom* datom){ newVec = rotTrans * c1; atomInfo = new AtomInfo; - atomInfo->AtomType = "C"; + atomInfo->atomTypeName = "C"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -278,7 +278,7 @@ void LinearAtomVisitor::visit(DirectionalAtom* datom){ newVec = rotTrans * c2; atomInfo = new AtomInfo; - atomInfo->AtomType = "C"; + atomInfo->atomTypeName = "C"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -289,7 +289,7 @@ void LinearAtomVisitor::visit(DirectionalAtom* datom){ newVec = rotTrans * c3; atomInfo = new AtomInfo; - atomInfo->AtomType = "C"; + atomInfo->atomTypeName = "C"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -300,7 +300,7 @@ void LinearAtomVisitor::visit(DirectionalAtom* datom){ newVec = rotTrans * c4; atomInfo = new AtomInfo; - atomInfo->AtomType = "C"; + atomInfo->atomTypeName = "C"; atomInfo->pos[0] = pos[0] + newVec[0]; atomInfo->pos[1] = pos[1] + newVec[1]; atomInfo->pos[2] = pos[2] + newVec[2]; @@ -355,7 +355,8 @@ void DefaultAtomVisitor::visit(Atom *atom) { atomData->setID("ATOMDATA"); pos = atom->getPos(); - atomInfo->AtomType = atom->getType(); + atomInfo->atomTypeName = atom->getType(); + printf("setting a type to %s\n", atom->getType().c_str()); atomInfo->pos[0] = pos[0]; atomInfo->pos[1] = pos[1]; atomInfo->pos[2] = pos[2]; @@ -386,7 +387,7 @@ void DefaultAtomVisitor::visit(DirectionalAtom *datom) atomData->setID("ATOMDATA"); atomInfo = new AtomInfo; - atomInfo->AtomType = datom->getType(); + atomInfo->atomTypeName = datom->getType(); atomInfo->pos[0] = pos[0]; atomInfo->pos[1] = pos[1]; atomInfo->pos[2] = pos[2];