// connect(host, port)
static PyObject *imdconnect(PyObject *self, PyObject *args, PyObject *keywds) {
char *host;
int port;
static char *kwlist[] = {
(char *)"host", (char *)"port", NULL
};
if (!PyArg_ParseTupleAndKeywords(args, keywds, (char *)"si", kwlist, &host, &port))
return NULL;
VMDApp *app = get_vmdapp();
Molecule *mol = app->moleculeList->top();
if (!mol) {
PyErr_SetString(PyExc_ValueError, (char *)"No molecule loaded");
return NULL;
}
if (app->imdMgr->connected()) {
PyErr_SetString(PyExc_ValueError, (char *)"Can't create new IMD connection: already connected.");
return NULL;
}
if (!app->imd_connect(mol->id(), host, port)) {
PyErr_SetString(PyExc_ValueError, (char *)"Unable to connect to IMD server");
return NULL;
}
Py_INCREF(Py_None);
return Py_None;
}
static PyObject *set_scale(PyObject *self, PyObject *args, PyObject *keywds) {
static char *kwlist[] = {
(char *)"method", (char *)"midpoint", (char *)"min", (char *)"max", NULL
};
char *method = NULL;
float midpoint = -1, min = -1, max = -1;
VMDApp *app = get_vmdapp();
app->colorscale_info(&midpoint, &min, &max);
if (!PyArg_ParseTupleAndKeywords(args, keywds, (char *)"|sfff", kwlist,
&method, &midpoint, &min, &max))
return NULL;
if (method) {
int ind = app->colorscale_method_index(method);
if (ind < 0) {
PyErr_SetString(PyExc_ValueError, (char *)"Invalid color scale method");
return NULL;
}
app->colorscale_setmethod(ind);
}
app->colorscale_setvalues(midpoint, min, max);
Py_INCREF(Py_None);
return Py_None;
}
static PyObject* py_scale_methods(PyObject *self, PyObject *args)
{
PyObject *newlist = NULL;
VMDApp *app;
int i, num;
if (!(app = get_vmdapp()))
return NULL;
num = app->num_colorscale_methods();
if (!(newlist = PyList_New(num)))
goto failure;
for (i = 0; i < num; i++) {
PyList_SET_ITEM(newlist, i, as_pystring(app->colorscale_method_name(i)));
if (PyErr_Occurred())
goto failure;
}
return newlist;
failure:
PyErr_SetString(PyExc_RuntimeError, "Problem listing colorscales");
Py_XDECREF(newlist);
return NULL;
}
void MainFltkMenu::savefile_cb(Fl_Widget *w, void *v) {
VMDApp *app = (VMDApp *)(w->user_data());
int selmol = ((MainFltkMenu *) v)->get_selected_molecule();
app->menu_select_mol("save", selmol);
app->menu_show("save", 0);
app->menu_show("save", 1);
}
static PyObject* py_set_colorid(PyObject *self, PyObject *args,
PyObject *kwargs)
{
const char *kwnames[] = {"id", "rgb", NULL};
float rgb[3];
int colorid;
VMDApp *app;
if (!PyArg_ParseTupleAndKeywords(args, kwargs, "i(fff):color.set_colorid",
(char**) kwnames, &colorid, &rgb[0], &rgb[1],
&rgb[2]))
return NULL;
if (!(app = get_vmdapp()))
return NULL;
if (colorid >= app->num_regular_colors() || colorid < 0) {
PyErr_Format(PyExc_ValueError, "color index '%d' out of range", colorid);
return NULL;
}
app->color_change_rgb(app->color_name(colorid), rgb[0], rgb[1], rgb[2]);
Py_INCREF(Py_None);
return Py_None;
}
static PyObject* py_set_scale(PyObject *self, PyObject *args, PyObject *kwargs)
{
const char *kwnames[] = {"method", "midpoint", "min", "max", NULL};
float midpoint = -1, min = -1, max = -1;
char *method = NULL;
VMDApp *app;
// Set midpoint, min and max to the current values
if (!(app = get_vmdapp()))
return NULL;
app->colorscale_info(&midpoint, &min, &max);
if (!PyArg_ParseTupleAndKeywords(args, kwargs, "|zfff:color.set_scale",
(char**) kwnames, &method, &midpoint, &min,
&max))
return NULL;
if (method) {
int ind = app->colorscale_method_index(method);
if (ind < 0) {
PyErr_SetString(PyExc_ValueError, "Invalid color scale method");
return NULL;
}
app->colorscale_setmethod(ind);
}
app->colorscale_setvalues(midpoint, min, max);
Py_INCREF(Py_None);
return Py_None;
}
// colors: Takes one argument, either a tuple of three floats, a string
// color name, or an integer color index
static PyObject *graphics_color(PyObject *self, PyObject *args) {
int id;
PyObject *obj;
int result = -1;
if (!PyArg_ParseTuple(args, (char *)"iO:graphics.color", &id, &obj))
return NULL;
MoleculeGraphics *mol = mol_from_id(id);
if (!mol)
return NULL;
if (PyInt_Check(obj)) {
int index = PyInt_AsLong(obj);
if (index >= 0 && index < MAXCOLORS)
result = mol->use_color(index);
} else if (PyString_Check(obj)) {
char *name = PyString_AsString(obj);
VMDApp *app = get_vmdapp();
int index = app->color_index(name);
if (index >= 0)
result = mol->use_color(index);
}
if (result >= 0)
return PyInt_FromLong(result);
PyErr_SetString(PyExc_ValueError, (char *)"Invalid color");
return NULL;
}
// delete(category, labeldict)
// XXX cut 'n paste from show...
static PyObject *label_delete(PyObject *self, PyObject *args) {
char *type;
PyObject *labeldict;
if (!PyArg_ParseTuple(args, (char *)"sO!:label.delete",
&type, &PyDict_Type, &labeldict))
return NULL;
VMDApp *app = get_vmdapp();
int cat = app->geometryList->geom_list_index(type);
if (cat < 0) {
PyErr_SetString(PyExc_ValueError, (char *)"Unknown label category");
return NULL;
}
GeomListPtr glist = app->geometryList->geom_list(cat);
int gnum = glist->num();
for (int i=0; i<gnum; i++) {
if (dict2geom(labeldict, (*glist)[i])) {
app->label_delete(type, i); // XXX check return code
Py_INCREF(Py_None);
return Py_None;
}
}
PyErr_SetString(PyExc_ValueError, "Invalid labeldict.");
return NULL;
}
static void reverse_cb(Fl_Widget *w, void *v) {
Fl_Button *button = (Fl_Button *)w;
VMDApp *app = (VMDApp *)v;
if (button->value())
app->animation_set_dir(Animation::ANIM_REVERSE);
else
app->animation_set_dir(Animation::ANIM_PAUSE);
}
static void forward_cb(Fl_Widget *w, void *v) {
Fl_Button *button = (Fl_Button *)w;
VMDApp *app = (VMDApp *)v;
if (button->value())
app->animation_set_dir(Animation::ANIM_FORWARD);
else
app->animation_set_dir(Animation::ANIM_PAUSE);
}
// 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]);
}
static void curframe_cb(Fl_Widget *w, void *v) {
Fl_Input *inp = (Fl_Input *)w;
VMDApp *app = (VMDApp *)v;
int val = atoi(inp->value());
int max = app->molecule_numframes(app->molecule_top());
if (val < 0) val = 0;
if (val >= max) val = max-1;
app->animation_set_frame(val);
}
static void stereoswap_cb(Fl_Widget *w, void *v) {
Fl_Menu_ *m = (Fl_Menu_ *)w;
VMDApp *app = (VMDApp *)v;
if (!strcmp("On", m->text())) {
app->display_set_stereo_swap(1);
} else {
app->display_set_stereo_swap(0);
}
}
static void backgroundmode_cb(Fl_Widget *w, void *v) {
Fl_Menu_ *m = (Fl_Menu_ *)w;
VMDApp *app = (VMDApp *)(w->user_data());
if (!strcmp("Gradient", m->text())) {
app->display_set_background_mode(1);
} else {
app->display_set_background_mode(0);
}
}
static PyObject *py_vmdupdate(PyObject *self, PyObject *args) {
VMDApp *app = get_vmdapp();
if (!app) {
fprintf(stderr, "no app!!\n");
Py_INCREF(Py_None);
return Py_None;
}
return Py_BuildValue("i", app->VMDupdate(1));
}
static PyObject *scale_method(PyObject *self, PyObject *args) {
if (!PyArg_ParseTuple(args, (char *)""))
return NULL;
VMDApp *app = get_vmdapp();
const char *method =
app->colorscale_method_name(app->colorscale_method_current());
return PyString_FromString(method);
}
static void shadowmode_cb(Fl_Widget *w, void *v) {
const char *mode = ((Fl_Choice *)w)->text();
VMDApp *app = (VMDApp *)v;
if (!strcmp(mode, "On")) {
app->display_set_shadows(1);
} else {
app->display_set_shadows(0);
}
}
static PyObject *mousemode(PyObject *self, PyObject *args) {
int mode, submode = -1;
if (!PyArg_ParseTuple(args, (char *)"i|i", &mode, &submode))
return NULL;
VMDApp *app = get_vmdapp();
app->mouse_set_mode(mode, submode);
Py_INCREF(Py_None);
return Py_None;
}
// edit menu callbacks
static void mol_top_cb(Fl_Widget *w, void *v) {
VMDApp *app = (VMDApp *)w->user_data();
MolBrowser *browser = (MolBrowser *)v;
for (int i=0; i<browser->size(); i++) {
if (browser->selected(i+1)) {
app->molecule_make_top(app->molecule_id(i));
break;
}
}
}
static void mol_cancel_cb(Fl_Widget *w, void *v) {
VMDApp *app = (VMDApp *)w->user_data();
MolBrowser *browser = (MolBrowser *)v;
for (int i=0; i<browser->size(); i++) {
if (browser->selected(i+1)) {
int molid = app->molecule_id(i);
app->molecule_cancel_io(molid);
}
}
}
static PyObject *reverse(PyObject *self, PyObject *args) {
if (!PyArg_ParseTuple(args, (char *)""))
return NULL;
VMDApp *app = get_vmdapp();
app->animation_set_dir(Animation::ANIM_REVERSE);
Py_INCREF(Py_None);
return Py_None;
}
static PyObject *loop(PyObject *self, PyObject *args) {
if (!PyArg_ParseTuple(args, (char *)""))
return NULL;
VMDApp *app = get_vmdapp();
app->animation_set_style(Animation::ANIM_LOOP);
Py_INCREF(Py_None);
return Py_None;
}
static PyObject *listall(PyObject *self, PyObject *args) {
if (!PyArg_ParseTuple(args, (char *)""))
return NULL;
PyObject *newlist = PyList_New(0);
VMDApp *app = get_vmdapp();
for (int i=0; i<app->filerender_num(); i++)
PyList_Append(newlist, PyString_FromString(app->filerender_name(i)));
return newlist;
}
static PyObject* py_scale_max(PyObject *self, PyObject *args)
{
float mid, min, max;
VMDApp *app;
if (!(app = get_vmdapp()))
return NULL;
app->colorscale_info(&mid, &min, &max);
return PyFloat_FromDouble(max);
}
static PyObject *show(PyObject *self, PyObject *args) {
char *name;
int onoff;
if (!PyArg_ParseTuple(args, (char *)"s|i", &name, &onoff))
return NULL;
VMDApp *app = get_vmdapp();
if (PyTuple_GET_SIZE(args) > 1) {
app->menu_show(name, onoff);
}
return Py_BuildValue("i", app->menu_status(name));
}
static PyObject *label_textthickness(PyObject *self, PyObject *args) {
float newthick = -1;
if (!PyArg_ParseTuple(args, (char *)"|f:label.textthickness",
&newthick))
return NULL;
VMDApp *app = get_vmdapp();
if (newthick > 0) {
app->label_set_text_thickness(newthick);
}
return Py_BuildValue("%f", app->label_get_text_thickness());
}
static PyObject *label_textsize(PyObject *self, PyObject *args) {
float newsize = -1;
if (!PyArg_ParseTuple(args, (char *)"|f:label.textsize",
&newsize))
return NULL;
VMDApp *app = get_vmdapp();
if (newsize > 0) {
app->label_set_text_size(newsize);
}
return Py_BuildValue("%f", app->label_get_text_size());
}
static PyObject *skip(PyObject *self, PyObject *args) {
int value = 0;
if (!PyArg_ParseTuple(args, (char *)"|i",&value))
return NULL;
VMDApp *app = get_vmdapp();
if (value > 0) {
app->animation_set_stride(value);
}
return PyInt_FromLong(app->anim->skip());
}
static PyObject *anim_goto(PyObject *self, PyObject *args) {
int frame;
if (!PyArg_ParseTuple(args, (char *)"i", &frame))
return NULL;
VMDApp *app = get_vmdapp();
app->animation_set_frame(frame);
Py_INCREF(Py_None);
return Py_None;
}
static int text_cmd_quit(ClientData cd, Tcl_Interp *interp, int argc,
const char *argv[]) {
VMDApp *app = (VMDApp *)cd;
// Trigger exit sequence on next display update.
// Avoid calling VMDexit more than once.
if (!app->exitFlag) app->VMDexit("",0,0);
// return TCL_ERROR so that execution of procs or sourcing of files
// stops here as well.
return TCL_ERROR;
}
