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py_molrep.C

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00001 /***************************************************************************
00002  *cr
00003  *cr            (C) Copyright 1995-2019 The Board of Trustees of the
00004  *cr                        University of Illinois
00005  *cr                         All Rights Reserved
00006  *cr
00007  ***************************************************************************/
00008 
00009 /***************************************************************************
00010  * RCS INFORMATION:
00011  *
00012  *      $RCSfile: py_molrep.C,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.32 $       $Date: 2019/05/31 03:29:51 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *  Python interface for managing graphical representations
00019  ***************************************************************************/
00020 
00021 #include "py_commands.h"
00022 #include "VMDApp.h"
00023 
00024 // Helper function to check if a representation is valid
00025 static int valid_rep(int rep, int molid, VMDApp *app) {
00026   if (rep < 0 || rep >= app->num_molreps(molid)) {
00027     PyErr_Format(PyExc_ValueError, "Invalid rep number '%d", rep);
00028     return 0;
00029   }
00030   return 1;
00031 }
00032 
00033 
00034 static const char num_doc[] =
00035 "Get number of representations present for molecule\n\n"
00036 "Args:\n"
00037 "    molid (int): Molecule ID to query\n"
00038 "Returns:\n"
00039 "    (int): Number of representation";
00040 static PyObject* py_molrep_num(PyObject *self, PyObject *args, PyObject *kwargs) {
00041   const char *kwlist[] = {"molid", NULL};
00042   int molid;
00043 
00044   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "i:molrep.num",
00045                                    (char**) kwlist, &molid))
00046     return NULL;
00047 
00048   VMDApp *app;
00049   if (!(app = get_vmdapp()))
00050     return NULL;
00051 
00052   if (!valid_molid(molid, app))
00053     return NULL;
00054 
00055   return as_pyint(app->num_molreps(molid));
00056 }
00057 
00058 
00059 static const char addrep_doc[] =
00060 "Add a representation to the molecule. If optional arguments are not\n"
00061 "specified, they default to whatever the previously added representation has.\n"
00062 "Args:\n"
00063 "    molid (int): Molecule ID to add represenation to\n"
00064 "    style (str): Representation style (like 'NewCartoon'), optional\n"
00065 "    color (str): Coloring method (like 'ColorID 1' or 'Type'), optional\n"
00066 "    selection (str): Atoms to apply representation to, optional\n"
00067 "    material (str): Material for represenation (like 'Opaque')\n"
00068 "Returns:\n"
00069 "    (int): Index of added representation";
00070 static PyObject *py_addrep(PyObject *self, PyObject *args, PyObject *kwargs) {
00071   const char *kwlist[] = {"molid", "style", "color", "selection", "material",
00072                           NULL};
00073   char *style = NULL, *color = NULL, *selection = NULL, *material = NULL;
00074   int molid;
00075 
00076   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "i|zzzz:molrep.addrep",
00077                                    (char**) kwlist, &molid, &style, &color,
00078                                    &selection, &material))
00079     return NULL;
00080 
00081   VMDApp *app;
00082   if (!(app = get_vmdapp()))
00083     return NULL;
00084 
00085   if (!valid_molid(molid, app))
00086     return NULL;
00087 
00088   if (style && !app->molecule_set_style(style)) {
00089     PyErr_Format(PyExc_ValueError, "Invalid style '%s'", style);
00090     return NULL;
00091   }
00092 
00093   if (color && !app->molecule_set_color(color)) {
00094     PyErr_Format(PyExc_ValueError, "Invalid color '%s'", color);
00095     return NULL;
00096   }
00097 
00098   if (selection && !app->molecule_set_selection(selection)) {
00099     PyErr_Format(PyExc_ValueError, "Invalid selection '%s'", selection);
00100     return NULL;
00101   }
00102 
00103   if (material && !app->molecule_set_material(material)) {
00104     PyErr_Format(PyExc_ValueError, "Invalid material '%s'", material);
00105     return NULL;
00106   }
00107 
00108   if (!(app->molecule_addrep(molid))) {
00109     PyErr_SetString(PyExc_RuntimeError, "Could not add representation");
00110     return NULL;
00111   }
00112 
00113   return as_pyint(app->num_molreps(molid) - 1);
00114 }
00115 
00116 
00117 static const char delrep_doc[] =
00118 "Delete a representation\n\n"
00119 "Args:\n"
00120 "    molid (int): Molecule ID to delete representation from\n"
00121 "    rep (int): Representation index to delete\n";
00122 static PyObject *py_delrep(PyObject *self, PyObject *args, PyObject *kwargs) {
00123   const char *kwlist[] = {"molid", "rep", NULL};
00124   int molid, rep;
00125 
00126   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.delrep",
00127                                    (char**) kwlist, &molid, &rep))
00128     return NULL;
00129 
00130   VMDApp *app;
00131   if (!(app = get_vmdapp()))
00132     return NULL;
00133 
00134   if (!valid_molid(molid, app))
00135     return NULL;
00136 
00137   if (!valid_rep(rep, molid, app))
00138     return NULL;
00139 
00140   app->molrep_delete(molid, rep);
00141 
00142   Py_INCREF(Py_None);
00143   return Py_None;
00144 }
00145 
00146 
00147 static const char style_doc[] =
00148 "Get the style associated with a representation\n\n"
00149 "Args:\n"
00150 "    molid (int): Molecule ID with representation\n"
00151 "    rep (int): Representation index to query\n"
00152 "Returns:\n"
00153 "    (str): Representation style, like 'NewCartoon'";
00154 static PyObject *py_get_style(PyObject *self, PyObject *args, PyObject *kwargs) {
00155   const char *kwlist[] = {"molid", "rep", NULL};
00156   int molid, rep;
00157 
00158   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_style",
00159                                    (char**) kwlist, &molid, &rep))
00160     return NULL;
00161 
00162   VMDApp *app;
00163   if (!(app = get_vmdapp()))
00164     return NULL;
00165 
00166   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00167     return NULL;
00168 
00169   return as_pystring(app->molrep_get_style(molid, rep));
00170 }
00171 
00172 
00173 static const char select_doc[] =
00174 "Get the atom selection associated with a representation\n\n"
00175 "Args:\n"
00176 "    molid (int): Molecule ID with representation\n"
00177 "    rep (int): Representation index to query\n"
00178 "Returns:\n"
00179 "    (str): Atom selection";
00180 static PyObject *py_get_selection(PyObject *self, PyObject *args,
00181                                   PyObject *kwargs) {
00182   const char *kwlist[] = {"molid", "rep", NULL};
00183   int molid, rep;
00184   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_selection",
00185                                    (char**) kwlist, &molid, &rep))
00186     return NULL;
00187 
00188   VMDApp *app;
00189   if (!(app = get_vmdapp()))
00190     return NULL;
00191 
00192   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00193     return NULL;
00194 
00195   return as_pystring(app->molrep_get_selection(molid, rep));
00196 }
00197 
00198 
00199 static const char color_doc[] =
00200 "Get the coloring scheme associated with a representation\n\n"
00201 "Args:\n"
00202 "    molid (int): Molecule ID with representation\n"
00203 "    rep (int): Representation index to query\n"
00204 "Returns:\n"
00205 "    (str): Coloring scheme, like 'Type' or 'ColorID 5'";
00206 static PyObject *py_get_color(PyObject *self, PyObject *args, PyObject *kwargs) {
00207   const char *kwlist[] = {"molid", "rep", NULL};
00208   int molid, rep;
00209 
00210   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_color",
00211                                    (char**) kwlist, &molid, &rep))
00212     return NULL;
00213 
00214   VMDApp *app;
00215   if (!(app = get_vmdapp()))
00216     return NULL;
00217 
00218   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00219     return NULL;
00220 
00221   return as_pystring(app->molrep_get_color(molid, rep));
00222 }
00223 
00224 
00225 static const char material_doc[] =
00226 "Get the material associated with a representation\n\n"
00227 "Args:\n"
00228 "    molid (int): Molecule ID with representation\n"
00229 "    rep (int): Representation index to query\n"
00230 "Returns:\n"
00231 "    (str): Material used, like 'Opaque'";
00232 static PyObject *py_get_material(PyObject *self, PyObject *args,
00233                                  PyObject *kwargs) {
00234   const char *kwlist[] = {"molid", "rep", NULL};
00235   int molid, rep;
00236 
00237   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_material",
00238                                    (char**) kwlist, &molid, &rep))
00239     return NULL;
00240 
00241   VMDApp *app;
00242   if (!(app = get_vmdapp()))
00243     return NULL;
00244 
00245   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00246     return NULL;
00247 
00248   return as_pystring(app->molrep_get_material(molid, rep));
00249 }
00250 
00251 
00252 static const char get_scale_doc[] =
00253 "Get the minimum and maximum color scale values for a representation\n\n"
00254 "Args:\n"
00255 "    molid (int): Molecule ID with representation\n"
00256 "    rep (int): Representation index to query\n"
00257 "Returns:\n"
00258 "    (2-tuple of float): (min, max) color scale values";
00259 static PyObject *py_get_scaleminmax(PyObject *self, PyObject *args,
00260                                     PyObject *kwargs) {
00261   const char *kwlist[] = {"molid", "rep", NULL};
00262   int molid, rep;
00263   float min, max;
00264 
00265   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_scaleminmax",
00266                                    (char**) kwlist, &molid, &rep))
00267     return NULL;
00268 
00269   VMDApp *app;
00270   if (!(app = get_vmdapp()))
00271     return NULL;
00272 
00273   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00274     return NULL;
00275 
00276   if (!app->molrep_get_scaleminmax(molid, rep, &min, &max)) {
00277     PyErr_Format(PyExc_ValueError, "Unable to get color scale range for "
00278                  "molid '%d' representation '%d'", molid, rep);
00279     return NULL;
00280   }
00281   return Py_BuildValue("(f,f)", min, max);
00282 }
00283 
00284 
00285 static const char set_scale_doc[] =
00286 "Set the minimum and maximum color scale values for a representation\n\n"
00287 "Args:\n"
00288 "    molid (int): Molecule ID with representation\n"
00289 "    rep (int): Representation index to modify\n"
00290 "    scale_min (float): Minimum scale value\n"
00291 "    scale_max (float): Maximum scale value";
00292 static PyObject *py_set_scaleminmax(PyObject *self, PyObject *args,
00293                                     PyObject *kwargs) {
00294   const char *kwlist[] = {"molid", "rep", "scale_min", "scale_max", NULL};
00295   int molid, rep;
00296   float min, max;
00297 
00298   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "iiff:molrep.set_scaleminmax",
00299                                    (char**) kwlist, &molid, &rep, &min, &max))
00300     return NULL;
00301 
00302   VMDApp *app;
00303   if (!(app = get_vmdapp()))
00304     return NULL;
00305 
00306   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00307     return NULL;
00308 
00309   if (!app->molrep_set_scaleminmax(molid, rep, min, max)) {
00310     PyErr_Format(PyExc_RuntimeError, "Unable to set color scale range for "
00311                  "molid '%d' representation '%d'", molid, rep);
00312     return NULL;
00313   }
00314 
00315   Py_INCREF(Py_None);
00316   return Py_None;
00317 }
00318 
00319 
00320 static const char reset_doc[] =
00321 "Automatically set the color scale minimum and maximum values to span the\n"
00322 "input data\n\n"
00323 "Args:\n"
00324 "    molid (int): Molecule ID with representation\n"
00325 "    rep (int): Representation index to modify";
00326 static PyObject *py_reset_scaleminmax(PyObject *self, PyObject *args,
00327                                       PyObject *kwargs) {
00328   const char *kwlist[] = {"molid", "rep", NULL};
00329   int molid, rep;
00330 
00331   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.reset_scaleminmax",
00332                                    (char**) kwlist, &molid, &rep))
00333     return NULL;
00334 
00335   VMDApp *app;
00336   if (!(app = get_vmdapp()))
00337     return NULL;
00338 
00339   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00340     return NULL;
00341 
00342   if (!app->molrep_reset_scaleminmax(molid, rep)) {
00343     PyErr_Format(PyExc_ValueError, "Unable to reset color scale range for "
00344                  "molid '%d' representation '%d'", molid, rep);
00345     return NULL;
00346   }
00347 
00348   Py_INCREF(Py_None);
00349   return Py_None;
00350 }
00351 
00352 
00353 static const char modrep_doc[] =
00354 "Modify properties of a representation. Any number of optional arguments may\n"
00355 "be specified.\n\n"
00356 "Args:\n"
00357 "    molid (int): Molecule ID with representation\n"
00358 "    rep (int): Representation index to modify\n"
00359 "    style (str): Representation style (like 'NewCartoon'), optional\n"
00360 "    color (str): Coloring method (like 'ColorID 1' or 'Type'), optional\n"
00361 "    selection (str): Atoms to apply representation to, optional\n"
00362 "    material (str): Material for represenation (like 'Opaque')\n"
00363 "    scaleminmax (2-tuple or list of float): (min, max) values for color scale\n"
00364 "Returns:\n"
00365 "    (bool): If modification(s) were successful";
00366 static PyObject *py_modrep(PyObject *self, PyObject *args, PyObject *kwargs) {
00367   const char *kwlist[] = {"molid", "rep", "style", "selection", "color",
00368                           "material", "scaleminmax", NULL};
00369   char *style = NULL, *sel = NULL, *color = NULL, *material = NULL;
00370   float min = -1.f, max = -1.f;
00371   PyObject *ret;
00372   int molid, rep;
00373 
00374   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii|zzzz(ff):molrep.modrep",
00375                                    (char**) kwlist, &molid, &rep, &style, &sel,
00376                                    &color, &material, &min, &max))
00377     return NULL;
00378 
00379   VMDApp *app;
00380   if (!(app = get_vmdapp()))
00381     return NULL;
00382 
00383   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00384     return NULL;
00385 
00386   int rc = 1;
00387   if (style)
00388     rc &= app->molrep_set_style(molid, rep, style);
00389 
00390   if (sel)
00391     rc &= app->molrep_set_selection(molid, rep, sel);
00392 
00393   if (color)
00394     rc &= app->molrep_set_color(molid, rep, color);
00395 
00396   if (material)
00397     rc &= app->molrep_set_material(molid, rep, material);
00398 
00399   if (min != -1 && max != -1) {
00400     rc &= app->molrep_set_scaleminmax(molid, rep, min, max);
00401   }
00402 
00403   ret = rc ? Py_True : Py_False;
00404   Py_INCREF(ret);
00405   return ret;
00406 }
00407 
00408 static const char repname_doc[] =
00409 "Get the name of a representation\n\n"
00410 "Args:\n"
00411 "    molid (int): Molecule ID with representation\n"
00412 "    rep (int): Representation index to query\n"
00413 "Returns:\n"
00414 "    (str): Representation name";
00415 static PyObject *py_get_repname(PyObject *self, PyObject *args,
00416                                 PyObject *kwargs) {
00417   const char *kwlist[] = {"molid", "rep", NULL};
00418   int molid, rep;
00419   const char *name;
00420 
00421   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_repname",
00422                                    (char**) kwlist, &molid, &rep))
00423     return NULL;
00424 
00425   VMDApp *app;
00426   if (!(app = get_vmdapp()))
00427     return NULL;
00428 
00429   if (!valid_molid(molid, app) || !valid_rep(rep, molid, app))
00430     return NULL;
00431 
00432   name = app->molrep_get_name(molid, rep);
00433   if (!name) {
00434     PyErr_Format(PyExc_ValueError, "Could not get name for molid '%d' rep '%d'",
00435                  molid, rep);
00436     return NULL;
00437   }
00438 
00439   return as_pystring(name);
00440 }
00441 
00442 
00443 static const char repindex_doc[] =
00444 "Get the index of a representation from its name\n\n"
00445 "Args:\n"
00446 "    molid (int): Molecule ID with representation\n"
00447 "    name (str): Representation name\n"
00448 "Returns:\n"
00449 "    (int): Representation index, or None if no such representation";
00450 static PyObject* py_repindex(PyObject *self, PyObject *args, PyObject *kwargs) {
00451   const char *kwlist[] = {"molid", "name", NULL};
00452   int molid, repid;
00453   char *name;
00454 
00455   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "is:molrep.repindex",
00456                                    (char**) kwlist, &molid, &name))
00457     return NULL;
00458 
00459   VMDApp *app;
00460   if (!(app = get_vmdapp()))
00461     return NULL;
00462 
00463   if (!valid_molid(molid, app))
00464     return NULL;
00465 
00466   repid = app->molrep_get_by_name(molid, name);
00467 
00468   // Return None if representation doesn't exist
00469   if (repid == -1) {
00470     Py_INCREF(Py_None);
00471     return Py_None;
00472   }
00473 
00474   return as_pyint(repid);
00475 }
00476 
00477 
00478 static const char autoupdate_doc[] =
00479 "Get if representation automatically updates its atom selection\n\n"
00480 "Args:\n"
00481 "    molid (int): Molecule ID with representation\n"
00482 "    rep (int): Representation index to query\n"
00483 "Returns:\n"
00484 "    (bool): Status of autoupdate";
00485 static PyObject* py_get_autoupdate(PyObject *self, PyObject *args,
00486                                    PyObject *kwargs) {
00487   const char *kwlist[] = {"molid", "rep", NULL};
00488   int molid, repid;
00489   PyObject *result;
00490 
00491   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_autoupdate",
00492                                    (char**) kwlist, &molid, &repid))
00493     return NULL;
00494 
00495   VMDApp *app;
00496   if (!(app = get_vmdapp()))
00497     return NULL;
00498 
00499   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00500     return NULL;
00501 
00502   result = app->molrep_get_selupdate(molid, repid) ? Py_True : Py_False;
00503 
00504   Py_INCREF(result);
00505   return result;
00506 }
00507 
00508 
00509 static const char set_autoupdate_doc[] =
00510 "Set if the representation should automatically update its atom selection\n"
00511 "when the frame is changed. Useful for selections like 'within'\n\n"
00512 "Args:\n"
00513 "    molid (int): Molecule ID with representation\n"
00514 "    rep (int): Representation index to query\n"
00515 "    autoupdate (bool): Whether or not autoupdate is on";
00516 static PyObject *py_set_autoupdate(PyObject *self, PyObject *args,
00517                                    PyObject *kwargs) {
00518   const char *kwlist[] = {"molid", "rep", "autoupdate", NULL};
00519   int molid, repid, onoff;
00520 
00521   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "iiO&:molrep.set_autoupdate",
00522                                    (char**) kwlist, &molid, &repid,
00523                                    convert_bool, &onoff))
00524     return NULL;
00525 
00526   VMDApp *app;
00527   if (!(app = get_vmdapp()))
00528     return NULL;
00529 
00530   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00531     return NULL;
00532 
00533   if (!app->molrep_set_selupdate(molid, repid, onoff)) {
00534     PyErr_Format(PyExc_ValueError, "Cannot set selection update molid '%d'"
00535                 "  rep '%d'", molid, repid);
00536     return NULL;
00537   }
00538 
00539   Py_INCREF(Py_None);
00540   return Py_None;
00541 }
00542 
00543 
00544 static const char cupdate_doc[] =
00545 "Query if the representations color automatically updates\n\n"
00546 "Args:\n"
00547 "    molid (int): Molecule ID with representation\n"
00548 "    rep (int): Representation index to query\n"
00549 "Returns:\n"
00550 "    (bool): If colorupdate is set";
00551 static PyObject* py_get_colorupdate(PyObject *self, PyObject *args,
00552                                     PyObject *kwargs) {
00553   const char *kwlist[] = {"molid", "rep", NULL};
00554   int molid, repid;
00555   PyObject *retval;
00556 
00557   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_colorupdate",
00558                                    (char**) kwlist, &molid, &repid))
00559     return NULL;
00560 
00561   VMDApp *app;
00562   if (!(app = get_vmdapp()))
00563     return NULL;
00564 
00565   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00566     return NULL;
00567 
00568   retval = app->molrep_get_colorupdate(molid, repid) ? Py_True : Py_False;
00569   Py_INCREF(retval);
00570 
00571   return retval;
00572 }
00573 
00574 
00575 static const char set_cupdate_doc[] =
00576 "Sets if the representation's color should automatically update when the\n"
00577 "frame is changed. Useful for distance based coloring, etc.\n\n"
00578 "Args:\n"
00579 "    molid (int): Molecule ID with representation\n"
00580 "    rep (int): Representation index to query\n"
00581 "    autoupdate (bool): If color should automatically update";
00582 static PyObject* py_set_colorupdate(PyObject *self, PyObject *args,
00583                                     PyObject *kwargs) {
00584   const char *kwlist[] = {"molid", "rep", "autoupdate", NULL};
00585   int molid, repid, onoff;
00586 
00587   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "iiO&:molrep.set_colorupdate",
00588                                    (char**) kwlist, &molid, &repid,
00589                                    convert_bool, &onoff))
00590     return NULL;
00591 
00592   VMDApp *app;
00593   if (!(app = get_vmdapp()))
00594     return NULL;
00595 
00596   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00597     return NULL;
00598 
00599   if (!app->molrep_set_colorupdate(molid, repid, onoff)) {
00600     PyErr_Format(PyExc_ValueError, "Cannot set color update molid '%d' rep '%d'",
00601                  molid, repid);
00602     return NULL;
00603   }
00604 
00605   Py_INCREF(Py_None);
00606   return Py_None;
00607 }
00608 
00609 
00610 static const char get_smooth_doc[] =
00611 "Get the number of frames over which a representation is smoothed\n\n"
00612 "Args:\n"
00613 "    molid (int): Molecule ID with representation\n"
00614 "    rep (int): Representation index to query\n"
00615 "Returns:\n"
00616 "    (int): Number of frames representation is smoothed over";
00617 static PyObject* py_get_smoothing(PyObject *self, PyObject *args,
00618                                   PyObject *kwargs) {
00619   const char *kwlist[] = {"molid", "rep", NULL};
00620   int molid, repid;
00621 
00622   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_smoothing",
00623                                    (char**) kwlist, &molid, &repid))
00624     return NULL;
00625 
00626   VMDApp *app;
00627   if (!(app = get_vmdapp()))
00628     return NULL;
00629 
00630   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00631     return NULL;
00632 
00633   return as_pyint(app->molrep_get_smoothing(molid, repid));
00634 }
00635 
00636 
00637 static const char set_smooth_doc[] =
00638 "Sets the number of frames over which a representation is smoothed\n\n"
00639 "Args:\n"
00640 "    molid (int): Molecule ID with representation\n"
00641 "    rep (int): Representation index to query\n"
00642 "    smoothing (int): Smoothing window";
00643 static PyObject* py_set_smoothing(PyObject *self, PyObject *args,
00644                                   PyObject *kwargs) {
00645   const char *kwlist[] = {"molid", "rep", "smoothing", NULL};
00646   int molid, repid, n;
00647 
00648   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "iii:molrep.set_smoothing",
00649                                    (char**) kwlist, &molid, &repid, &n))
00650     return NULL;
00651 
00652   if (n < 0) {
00653     PyErr_Format(PyExc_ValueError, "Smoothing window must be 0 or higher."
00654                  " Got %d", n);
00655     return NULL;
00656   }
00657 
00658   VMDApp *app;
00659   if (!(app = get_vmdapp()))
00660     return NULL;
00661 
00662   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00663     return NULL;
00664 
00665   app->molrep_set_smoothing(molid, repid, n);
00666   Py_INCREF(Py_None);
00667   return Py_None;
00668 }
00669 
00670 
00671 static const char visible_doc[] =
00672 "Query if a representation is visible\n\n"
00673 "Args:\n"
00674 "    molid (int): Molecule ID with representation\n"
00675 "    rep (int): Representation index to query\n"
00676 "Returns:\n"
00677 "    (bool): If representation is visible";
00678 static PyObject* py_get_visible(PyObject *self, PyObject *args,
00679                                 PyObject *kwargs) {
00680   const char *kwlist[] = {"molid", "rep", NULL};
00681   int molid, repid;
00682   PyObject *retval;
00683 
00684   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "ii:molrep.get_visible",
00685                                    (char**) kwlist, &molid, &repid))
00686     return NULL;
00687 
00688   VMDApp *app;
00689   if (!(app = get_vmdapp()))
00690     return NULL;
00691 
00692   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00693     return NULL;
00694 
00695   retval = app->molrep_is_shown(molid, repid) ? Py_True : Py_False;
00696   Py_INCREF(retval);
00697   return retval;
00698 }
00699 
00700 
00701 static const char set_visible_doc[] =
00702 "Set if a representation is visible\n\n"
00703 "Args:\n"
00704 "    molid (int): Molecule ID with representation\n"
00705 "    rep (int): Representation index to query\n"
00706 "    visible (bool): If representation should be displayed";
00707 static PyObject* py_set_visible(PyObject *self, PyObject *args,
00708                                 PyObject *kwargs) {
00709   const char *kwlist[] = {"molid", "rep", "visible", NULL};
00710   int molid, repid, n;
00711 
00712   if (!PyArg_ParseTupleAndKeywords(args, kwargs, "iiO&:molrep.set_visible",
00713                                    (char**) kwlist, &molid, &repid,
00714                                    convert_bool, &n))
00715     return NULL;
00716 
00717   VMDApp *app;
00718   if (!(app = get_vmdapp()))
00719     return NULL;
00720 
00721   if (!valid_molid(molid, app) || !valid_rep(repid, molid, app))
00722     return NULL;
00723 
00724   app->molrep_show(molid, repid, n);
00725   Py_INCREF(Py_None);
00726   return Py_None;
00727 }
00728 
00729 
00730 static PyMethodDef methods[] = {
00731   {"num", (PyCFunction)py_molrep_num, METH_VARARGS | METH_KEYWORDS, num_doc},
00732   {"addrep", (PyCFunction)py_addrep, METH_VARARGS | METH_KEYWORDS, addrep_doc},
00733   {"delrep", (PyCFunction)py_delrep, METH_VARARGS | METH_KEYWORDS, delrep_doc},
00734   {"get_style", (PyCFunction)py_get_style, METH_VARARGS | METH_KEYWORDS, style_doc},
00735   {"get_color", (PyCFunction)py_get_color, METH_VARARGS | METH_KEYWORDS, color_doc},
00736   {"get_selection", (PyCFunction)py_get_selection, METH_VARARGS | METH_KEYWORDS, select_doc},
00737   {"get_material", (PyCFunction)py_get_material, METH_VARARGS | METH_KEYWORDS, material_doc},
00738   {"modrep", (PyCFunction)py_modrep, METH_VARARGS | METH_KEYWORDS, modrep_doc},
00739   {"get_repname", (PyCFunction)py_get_repname, METH_VARARGS | METH_KEYWORDS, repname_doc},
00740   {"repindex", (PyCFunction)py_repindex, METH_VARARGS | METH_KEYWORDS, repindex_doc},
00741   {"get_autoupdate", (PyCFunction)py_get_autoupdate, METH_VARARGS | METH_KEYWORDS, autoupdate_doc},
00742   {"set_autoupdate", (PyCFunction)py_set_autoupdate, METH_VARARGS | METH_KEYWORDS, set_autoupdate_doc},
00743   {"get_scaleminmax", (PyCFunction)py_get_scaleminmax, METH_VARARGS | METH_KEYWORDS, get_scale_doc},
00744   {"set_scaleminmax", (PyCFunction)py_set_scaleminmax, METH_VARARGS | METH_KEYWORDS, set_scale_doc},
00745   {"reset_scaleminmax", (PyCFunction)py_reset_scaleminmax, METH_VARARGS | METH_KEYWORDS, reset_doc},
00746   {"get_colorupdate", (PyCFunction)py_get_colorupdate, METH_VARARGS | METH_KEYWORDS, cupdate_doc},
00747   {"set_colorupdate", (PyCFunction)py_set_colorupdate, METH_VARARGS | METH_KEYWORDS, set_cupdate_doc},
00748   {"get_smoothing", (PyCFunction)py_get_smoothing, METH_VARARGS | METH_KEYWORDS, get_smooth_doc},
00749   {"set_smoothing", (PyCFunction)py_set_smoothing, METH_VARARGS | METH_KEYWORDS, set_smooth_doc},
00750   {"get_visible", (PyCFunction)py_get_visible, METH_VARARGS | METH_KEYWORDS, visible_doc},
00751   {"set_visible", (PyCFunction)py_set_visible, METH_VARARGS | METH_KEYWORDS, set_visible_doc},
00752   {NULL, NULL}
00753 };
00754 
00755 
00756 static const char rep_moddoc[] =
00757 "Methods for controlling graphical representations associated with a molecule";
00758 
00759 
00760 #if PY_MAJOR_VERSION >= 3
00761 static struct PyModuleDef molrepdef = {
00762   PyModuleDef_HEAD_INIT,
00763   "molrep",
00764   rep_moddoc,
00765   -1,
00766   methods,
00767 };
00768 #endif
00769 
00770 
00771 PyObject* initmolrep(void) {
00772 #if PY_MAJOR_VERSION >= 3
00773   PyObject *m = PyModule_Create(&molrepdef);
00774 #else
00775   PyObject *m=  Py_InitModule3("molrep", methods, rep_moddoc);
00776 #endif
00777 
00778   return m;
00779 }
00780 

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