C++ VMDApp::label_add方法代码示例

// 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]);
}

int text_cmd_label(ClientData cd, Tcl_Interp *interp, int argc,
                     const char *argv[]) {

  VMDApp *app = (VMDApp *)cd;

  if (argc < 2) {
    Tcl_SetResult(interp,
      (char *)
      "label add [Atoms|Bonds|Angles|Dihedrals] {atoms as <molid>/<atomid>}\n"
      "label addspring <molid> <atomid> <atomid> <k>\n"
      "label list              -- return label categories\n"
      "label list <category>   -- return id's of labels in given category\n"
      "label [show|hide|delete] <category> [index] -- \n\tControl specific label or all labels in category\n"
      "label graph <category> <index> -- Return a list of values for the given label\n\tfor all animation frames\n"
      "label textsize [<newsize>]\n" ,
      TCL_STATIC);
    return TCL_ERROR;
  }
  if(!strupncmp(argv[1], "add", CMDLEN)) {
    if(argc > 3) {
      int n = argc-3;
      const char **items = argv+3; 
      int *molid= new int[n];
      int *atmid = new int[n];
      int i;
      for(i=0; i < n; i++) {
        if (find_atom_from_name(interp, items[i], molid+i, atmid+i))
          break;
      }
      int rc = -1;
      if(i == n) {  // all successfully parsed
        rc = app->label_add(argv[2], argc-3, molid, atmid, NULL, 0.0f, 1);
      }
      delete [] molid;
      delete [] atmid;
      if (rc < 0) {
        Tcl_AppendResult(interp, "\nUnable to add label.", NULL);
        return TCL_ERROR;
      }
    }
    else
      return TCL_ERROR;

  }
  else if(!strupncmp(argv[1],"addspring",CMDLEN)) { /* add a spring */
    if(argc != 6) {
      Tcl_AppendResult(interp, "usage: label addspring <molid> <atomid> <atomid> <k>", NULL);
      return TCL_ERROR;
    }
    int molid[2];
    int atomid[2];
    float k;
    sscanf(argv[2],"%d",molid); /* convert all of the args to numbers */
    sscanf(argv[3],"%d",atomid);
    sscanf(argv[4],"%d",atomid+1);
    sscanf(argv[5],"%f",&k);
    molid[1]=molid[0];
    if (app->label_add("Springs", 2, molid, atomid, NULL, k, 1) < 0) {
      Tcl_AppendResult(interp, "Unable to add spring.", NULL);
      return TCL_ERROR;
    }
  }
  else if(!strupncmp(argv[1], "list", CMDLEN)) {
    if(argc == 3) {
      int cat =  app->geometryList->geom_list_index(argv[2]);
      if (cat < 0) {
	Tcl_AppendResult(interp, "graph list category '", argv[2], 
			 "' was not found", NULL);
	return TCL_ERROR;
      }
      // go through the list by hand
      GeomListPtr glist = app->geometryList->geom_list(cat);
      int gnum = glist->num();
      char s[30];
      GeometryMol *g;
      for (int i=0; i<gnum; i++) {
	g = (*glist)[i];
	Tcl_AppendResult(interp, i==0 ? "" : " ",   "{", NULL);
	for (int j=0; j<g->items(); j++) {
	  // append the molecule id/atom index
	  sprintf(s, "%d %d", g -> obj_index(j), g -> com_index(j));
	  Tcl_AppendElement(interp, s);
	}
	// and the value and the status
	sprintf(s, "%f", g->ok() ? g->calculate() : 0.0);
	Tcl_AppendElement(interp, s);
	Tcl_AppendElement(interp, g -> displayed() ?  "show" : "hide");
	Tcl_AppendResult(interp, "}", NULL);
      }
      return TCL_OK;
    }
    else if (argc == 2) {
      // return the main categories
      for (int i=0; i<app->geometryList -> num_lists(); i++) {
	Tcl_AppendElement(interp,  app->geometryList -> geom_list_name(i));
      }
      return TCL_OK;
    } else
      return TCL_ERROR;

//.........这里部分代码省略.........