// 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;
} else if(!strupncmp(argv[1], "show", CMDLEN) ||
!strupncmp(argv[1], "hide", CMDLEN)) {
int item;
if(argc == 3 || (argc == 4 && !strupncmp(argv[3], "all", CMDLEN)))
item = (-1);
else if(argc == 4) {
if (Tcl_GetInt(interp, argv[3], &item) != TCL_OK) {
Tcl_AppendResult(interp, " in label ", argv[1], NULL);
return TCL_ERROR;
}
} else
return TCL_ERROR;
app->label_show(argv[2], item, !strupncmp(argv[1], "show", CMDLEN));
// XXX check return code
} else if(!strupncmp(argv[1], "delete", CMDLEN)) {
int item;
if(argc == 3 || (argc == 4 && !strupncmp(argv[3], "all", CMDLEN))) {
item = (-1);
} else if(argc == 4) {
if (Tcl_GetInt(interp, argv[3], &item) != TCL_OK) {
Tcl_AppendResult(interp, " in label ", argv[1], NULL);
return TCL_ERROR;
}
} else {
return TCL_ERROR;
}
app->label_delete(argv[2], item);
// XXX check return code
} else if(!strupncmp(argv[1], "graph", CMDLEN) && argc > 3) {
int item;
if (Tcl_GetInt(interp, argv[3], &item) != TCL_OK) {
return TCL_ERROR;
};
// find the geometry
int cat = app->geometryList->geom_list_index(argv[2]);
if (cat < 0) {
Tcl_AppendResult(interp, "Invalid geometry type: ", argv[2], NULL);
return TCL_ERROR;
}
// get the correct geometry pointer
GeomListPtr glist = app->geometryList -> geom_list(cat);
int gnum = glist -> num();
if (item < 0 || item >= gnum) {
sprintf(interp -> result, "label %s index %d out of range",
argv[2], item);
return TCL_ERROR;
}
// compute all the values
GeometryMol *g = (*glist)[item];
if (!g->has_value()) {
Tcl_AppendResult(interp, "Geometry type ", argv[2], " has no values to graph.", NULL);
return TCL_ERROR;
}
ResizeArray<float> gValues(1024);
if (!g->calculate_all(gValues)) {
interp->result = (char *) "label has no value";
return TCL_ERROR;
}
if (argc > 4) {
// save the values in the given filename
const char *filename = argv[4];
FILE *outfile = fopen(filename, "w");
if (!outfile) {
Tcl_AppendResult(interp, "Cannot write graph data to file ",
filename, NULL);
return TCL_ERROR;
}
for (int i=0; i<gValues.num(); i++) {
fprintf(outfile, "%f %f\n", float(i), gValues[i]);
}
fclose(outfile);
} else {
char s[20];
for (int count = 0; count < gValues.num(); count++) {
sprintf(s, "%f", gValues[count]);
Tcl_AppendElement(interp, s);
}
}
} else if (!strupncmp(argv[1], "textsize", CMDLEN)) {
if (argc == 2) {
// return the current size
Tcl_SetObjResult(interp, Tcl_NewDoubleObj(app->label_get_textsize()));
return TCL_OK;
} else if (argc == 3) {
// set new size
double newsize = 1;
if (Tcl_GetDouble(interp, argv[2], &newsize) != TCL_OK)
return TCL_ERROR;
if (!app->label_set_textsize((float) newsize)) {
Tcl_AppendResult(interp, "label textsize: Unable to set size to ",
argv[2], NULL);
return TCL_ERROR;
}
} else {
Tcl_SetResult(interp, "label textsize: wrong number of arguments",
TCL_STATIC);
return TCL_ERROR;
}
} else if (!strupncmp(argv[1], "textoffset", CMDLEN)) {
if (argc == 4) {
// return current offset;
const char *geomtype = argv[2];
int geom;
if (Tcl_GetInt(interp, argv[3], &geom) != TCL_OK) return TCL_ERROR;
const float *offset = app->geometryList->getTextOffset(geomtype, geom);
if (!offset) {
Tcl_SetResult(interp, "label textoffset: Invalid geometry specified", TCL_STATIC);
return TCL_ERROR;
}
Tcl_Obj *result = Tcl_NewListObj(0, NULL);
Tcl_ListObjAppendElement(interp, result, Tcl_NewDoubleObj(offset[0]));
Tcl_ListObjAppendElement(interp, result, Tcl_NewDoubleObj(offset[1]));
Tcl_SetObjResult(interp, result);
} else if (argc == 5) {
const char *geomtype = argv[2];
int geom;
if (Tcl_GetInt(interp, argv[3], &geom) != TCL_OK) return TCL_ERROR;
float x, y;
if (sscanf(argv[4], "%f %f", &x, &y) != 2) {
Tcl_AppendResult(interp, "Could not understand argument to label textoffset:", argv[2], NULL);
return TCL_ERROR;
}
if (!app->label_set_textoffset(geomtype, geom, x, y)) {
Tcl_SetResult(interp, "label textoffset: Invalid geometry specified", TCL_STATIC);
return TCL_ERROR;
}
} else {
Tcl_SetResult(interp, "label textoffset: wrong number of arguments",
TCL_STATIC);
return TCL_ERROR;
}
} else if (!strupncmp(argv[1], "textformat", CMDLEN)) {
if (argc == 4) {
// return current format
const char *geomtype = argv[2];
int geom;
if (Tcl_GetInt(interp, argv[3], &geom) != TCL_OK) return TCL_ERROR;
const char *format = app->geometryList->getTextFormat(geomtype, geom);
if (!format) {
Tcl_SetResult(interp, "label textformat: Invalid geometry specified", TCL_STATIC);
return TCL_ERROR;
}
Tcl_SetResult(interp, (char *)format, TCL_VOLATILE);
} else if (argc == 5) {
const char *geomtype = argv[2];
int geom;
if (Tcl_GetInt(interp, argv[3], &geom) != TCL_OK) return TCL_ERROR;
if (!app->label_set_textformat(geomtype, geom, argv[4])) {
Tcl_SetResult(interp, "label textformat failed.", TCL_STATIC);
return TCL_ERROR;
}
} else {
Tcl_SetResult(interp, "label textoffset: wrong number of arguments",
TCL_STATIC);
return TCL_ERROR;
}
}
return TCL_OK;
}