// add(category, (molids), (atomids))
static PyObject *label_add(PyObject *self, PyObject *args) {
char *type;
PyObject *molids, *atomids;
int i;
if (!PyArg_ParseTuple(args, (char *)"sO!O!:label.add",
&type, &PyTuple_Type, &molids, &PyTuple_Type, &atomids))
return NULL;
VMDApp *app = get_vmdapp();
MoleculeList *mlist = app->moleculeList;
int cat = app->geometryList->geom_list_index(type);
if (cat < 0) {
PyErr_SetString(PyExc_ValueError, (char *)"Unknown label category");
return NULL;
}
int numitems;
if (PyTuple_Size(molids) == 1 && PyTuple_Size(atomids) == 1)
numitems = 1;
else if (PyTuple_Size(molids) == 2 && PyTuple_Size(atomids) == 2)
numitems = 2;
else if (PyTuple_Size(molids) == 3 && PyTuple_Size(atomids) == 3)
numitems = 3;
else if (PyTuple_Size(molids) == 4 && PyTuple_Size(atomids) == 4)
numitems = 4;
else {
PyErr_SetString(PyExc_TypeError, (char *)"label.add: 2nd and 3rd arguments"
" must be tuples of size 1, 2, 3, or 4");
return NULL;
}
int m[4], a[4];
for (i=0; i<numitems; i++) {
m[i] = PyInt_AsLong(PyTuple_GET_ITEM(molids, i));
a[i] = PyInt_AsLong(PyTuple_GET_ITEM(atomids, i));
if (PyErr_Occurred())
return NULL;
Molecule *mol = mlist->mol_from_id(m[i]);
if (!mol) {
PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
return NULL;
}
if (a[i] < 0 || a[i] >= mol->nAtoms) {
PyErr_SetString(PyExc_ValueError, (char *)"Invalid atom id");
return NULL;
}
}
// Add the label, but don't toggle the on/off status.
int ind = app->label_add(type, numitems, m, a, NULL, 0.0f, 0);
if (ind < 0) {
Py_INCREF(Py_None);
return Py_None;
}
// Get the dict corresponding to this label. The dict we return
// corresponds to either the label we just created, or to an existing
// label whose state we have not changed. This makes it safe to use
// label.add to get a proxy to a VMD label.
GeomListPtr glist = app->geometryList->geom_list(cat);
return geom2dict((*glist)[ind]);
}
// helper function to get a molecule. Raises a ValueError exception on error
static MoleculeGraphics *mol_from_id(int id) {
VMDApp *app = get_vmdapp();
MoleculeList *mlist = app->moleculeList;
Molecule *mol = mlist->mol_from_id(id);
if (!mol) {
PyErr_SetString(PyExc_ValueError, (char *)"Invalid graphics molecule");
return NULL;
}
return mol->moleculeGraphics();
}