py_molrep.C Source File

00001 /***************************************************************************
00002  *cr
00003  *cr            (C) Copyright 1995-2011 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: 1.23 $       $Date: 2010/12/16 04:08:57 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *  Python interface for managing graphical representations
00019  ***************************************************************************/
00020 
00021 #include "py_commands.h"
00022 #include "VMDApp.h"
00023 
00024 // num(molid)
00025 static PyObject *molrep_num(PyObject *self, PyObject *args) {
00026   int molid;
00027   if (!PyArg_ParseTuple(args, (char *)"i:molrep.num", &molid))
00028     return NULL;
00029 
00030   VMDApp *app = get_vmdapp();
00031   if (!app->molecule_valid_id(molid)) {
00032     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00033     return NULL;
00034   } 
00035   return PyInt_FromLong(app->num_molreps(molid));
00036 }
00037 
00038 // addrep(molid, style=None, color=None, selection=None, material=None)
00039 static PyObject *addrep(PyObject *self, PyObject *args, PyObject *keywds) {
00040   int molid;
00041   char *style=NULL, *color=NULL, *selection=NULL, *material=NULL;
00042   static char *kwlist[] = {
00043     (char *)"molid", (char *)"style", (char *)"color", (char *)"selection", 
00044     (char *)"material", NULL
00045   };
00046   if (!PyArg_ParseTupleAndKeywords(args, keywds, 
00047         (char *)"i|ssss:molrep.addrep", kwlist,
00048         &molid, &style, &color, &selection, &material))
00049     return NULL;
00050 
00051   VMDApp *app = get_vmdapp();
00052   if (!app->molecule_valid_id(molid)) {
00053     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00054     return NULL;
00055   } 
00056   if (style && !app->molecule_set_style(style)) {
00057     PyErr_SetString(PyExc_ValueError, (char *)"Invalid style");
00058     return NULL;
00059   }
00060   if (color && !app->molecule_set_color(color)) {
00061     PyErr_SetString(PyExc_ValueError, (char *)"Invalid color");
00062     return NULL;
00063   }
00064   if (selection && !app->molecule_set_selection(selection)) {
00065     PyErr_SetString(PyExc_ValueError, (char *)"Invalid selection");
00066     return NULL;
00067   }
00068   if (material && !app->molecule_set_material(material)) {
00069     PyErr_SetString(PyExc_ValueError, (char *)"Invalid material");
00070     return NULL;
00071   }
00072   app->molecule_addrep(molid);
00073   
00074   Py_INCREF(Py_None);
00075   return Py_None;
00076 }
00077 
00078 // delrep(molid, rep)
00079 static PyObject *delrep(PyObject *self, PyObject *args) {
00080   int molid, rep;
00081   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.delrep", &molid, &rep))
00082     return NULL;
00083 
00084   VMDApp *app = get_vmdapp();
00085   if (!app->molecule_valid_id(molid)) {
00086     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00087     return NULL;
00088   } 
00089   if (rep < 0 || rep >= app->num_molreps(molid)) {
00090     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00091     return NULL;
00092   } 
00093   app->molrep_delete(molid, rep);   
00094   
00095   Py_INCREF(Py_None);
00096   return Py_None;
00097 }
00098 
00099 // get_style(molid, rep)
00100 static PyObject *get_style(PyObject *self, PyObject *args) {
00101   int molid, rep;
00102   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_style", &molid, &rep))
00103     return NULL;
00104 
00105   VMDApp *app = get_vmdapp();
00106   if (!app->molecule_valid_id(molid)) {
00107     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00108     return NULL;
00109   } 
00110   if (rep < 0 || rep >= app->num_molreps(molid)) {
00111     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00112     return NULL;
00113   } 
00114   return PyString_FromString((char *)app->molrep_get_style(molid, rep));
00115 }
00116 
00117 // get_selection(molid, rep)
00118 static PyObject *get_selection(PyObject *self, PyObject *args) {
00119   int molid, rep;
00120   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_selection", &molid, &rep))
00121     return NULL;
00122 
00123   VMDApp *app = get_vmdapp();
00124   if (!app->molecule_valid_id(molid)) {
00125     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00126     return NULL;
00127   } 
00128   if (rep < 0 || rep >= app->num_molreps(molid)) {
00129     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00130     return NULL;
00131   } 
00132   return PyString_FromString((char *)app->molrep_get_selection(molid, rep));
00133 }
00134 
00135 // get_color(molid, rep)
00136 static PyObject *get_color(PyObject *self, PyObject *args) {
00137   int molid, rep;
00138   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_color", &molid, &rep))
00139     return NULL;
00140 
00141   VMDApp *app = get_vmdapp();
00142   if (!app->molecule_valid_id(molid)) {
00143     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00144     return NULL;
00145   } 
00146   if (rep < 0 || rep >= app->num_molreps(molid)) {
00147     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00148     return NULL;
00149   } 
00150   return PyString_FromString((char *)app->molrep_get_color(molid, rep));
00151 }
00152 
00153 // get_material(molid, rep)
00154 static PyObject *get_material(PyObject *self, PyObject *args) {
00155   int molid, rep;
00156   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_material", &molid, &rep))
00157     return NULL;
00158 
00159   VMDApp *app = get_vmdapp();
00160   if (!app->molecule_valid_id(molid)) {
00161     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00162     return NULL;
00163   } 
00164   if (rep < 0 || rep >= app->num_molreps(molid)) {
00165     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00166     return NULL;
00167   } 
00168   return PyString_FromString((char *)app->molrep_get_material(molid, rep));
00169 }
00170 
00171 // get_scaleminmax(molid, rep)
00172 static PyObject *get_scaleminmax(PyObject *self, PyObject *args) {
00173   int molid, rep;
00174   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_scaleminmax", &molid, &rep))
00175     return NULL;
00176 
00177   VMDApp *app = get_vmdapp();
00178   if (!app->molecule_valid_id(molid)) {
00179     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00180     return NULL;
00181   } 
00182   if (rep < 0 || rep >= app->num_molreps(molid)) {
00183     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00184     return NULL;
00185   } 
00186   float min, max;
00187   if (!app->molrep_get_scaleminmax(molid, rep, &min, &max)) {
00188     PyErr_SetString(PyExc_ValueError, (char *)"Unable to get color scale range for this rep");
00189     return NULL;
00190   }
00191   return Py_BuildValue((char *)"[f,f]", min, max);
00192 }
00193 
00194 // set_scaleminmax(molid, rep, min, max)
00195 static PyObject *set_scaleminmax(PyObject *self, PyObject *args) {
00196   int molid, rep;
00197   float min, max;
00198   if (!PyArg_ParseTuple(args, (char *)"iiff:molrep.set_scaleminmax", &molid, 
00199         &rep, &min, &max))
00200     return NULL;
00201 
00202   VMDApp *app = get_vmdapp();
00203   if (!app->molecule_valid_id(molid)) {
00204     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00205     return NULL;
00206   } 
00207   if (rep < 0 || rep >= app->num_molreps(molid)) {
00208     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00209     return NULL;
00210   } 
00211   if (!app->molrep_set_scaleminmax(molid, rep, min, max)) {
00212     PyErr_SetString(PyExc_ValueError, (char *)"Unable to get color scale range for this rep");
00213     return NULL;
00214   }
00215   Py_INCREF(Py_None);
00216   return Py_None;
00217 }
00218 
00219 // reset_scaleminmax(molid, rep)
00220 static PyObject *reset_scaleminmax(PyObject *self, PyObject *args) {
00221   int molid, rep;
00222   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.auto_scaleminmax", &molid, &rep))
00223     return NULL;
00224 
00225   VMDApp *app = get_vmdapp();
00226   if (!app->molecule_valid_id(molid)) {
00227     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00228     return NULL;
00229   } 
00230   if (rep < 0 || rep >= app->num_molreps(molid)) {
00231     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00232     return NULL;
00233   } 
00234   if (!app->molrep_reset_scaleminmax(molid, rep)) {
00235     PyErr_SetString(PyExc_ValueError, (char *)"Unable to reset color scale range for this rep");
00236     return NULL;
00237   }
00238   Py_INCREF(Py_None);
00239   return Py_None;
00240 }
00241 
00242 // modrep(molid, rep, style, sel, color, material, scaleminmax)
00243 // All but molid and rep are optional
00244 static PyObject *modrep(PyObject *self, PyObject *args, PyObject *keywds) {
00245 
00246   char *style=NULL, *sel=NULL, *color=NULL, *material=NULL;
00247   PyObject *scaleminmax = NULL;
00248   int molid, rep;
00249  
00250   static char *kwlist[] = {
00251     (char *)"molid", (char *)"rep", (char *)"style", (char *)"sel", 
00252     (char *)"color", (char *)"material", (char *)"scaleminmax", NULL
00253   };
00254 
00255   if (!PyArg_ParseTupleAndKeywords(args, keywds, (char *)"ii|ssssO!:molrep.modrep", kwlist,
00256     &molid, &rep, &style, &sel, &color, &material, &PyList_Type, &scaleminmax))
00257     return NULL;
00258 
00259   VMDApp *app = get_vmdapp();
00260   if (!app->molecule_valid_id(molid)) {
00261     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molecule id");
00262     return NULL;
00263   } 
00264   if (rep < 0 || rep >= app->num_molreps(molid)) {
00265     PyErr_SetString(PyExc_ValueError, (char *)"Invalid rep number");
00266     return NULL;
00267   } 
00268 
00269   int rc = 1;
00270   if (style) 
00271     rc &= app->molrep_set_style(molid, rep, style);
00272   if (sel) 
00273     rc &= app->molrep_set_selection(molid, rep, sel);
00274   if (color) 
00275     rc &= app->molrep_set_color(molid, rep, color);
00276   if (material) 
00277     rc &= app->molrep_set_material(molid, rep, material);
00278   if (scaleminmax) {
00279     if (PyList_Size(scaleminmax) == 2) {
00280       float min = (float)PyFloat_AsDouble(PyList_GET_ITEM(scaleminmax, 0));
00281       float max = (float)PyFloat_AsDouble(PyList_GET_ITEM(scaleminmax, 1));
00282       if (PyErr_Occurred()) return NULL;
00283       rc &= app->molrep_set_scaleminmax(molid, rep, min, max);
00284     } else {
00285       PyErr_SetString(PyExc_ValueError, (char *)"scaleminmax must have two items");
00286       return NULL;
00287     }
00288   }
00289   return PyInt_FromLong(rc);
00290 }
00291 
00292 // get_repname(molid, repid)
00293 static PyObject *get_repname(PyObject *self, PyObject *args) {
00294   int molid, repid;
00295   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_repname", &molid, &repid))
00296     return NULL;
00297   VMDApp *app = get_vmdapp();
00298   const char *name = app->molrep_get_name(molid, repid);
00299   if (!name) {
00300     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00301     return NULL;
00302   }
00303   return PyString_FromString((char *)name);
00304 }
00305   
00306 // repindex(molid, name)
00307 static PyObject *repindex(PyObject *self, PyObject *args) {
00308   int molid;
00309   char *name;
00310   if (!PyArg_ParseTuple(args, (char *)"is:molrep.repindex", &molid, &name))
00311     return NULL;
00312   VMDApp *app = get_vmdapp();
00313   int repid = app->molrep_get_by_name(molid, name);
00314   return PyInt_FromLong(repid);
00315 }
00316 
00317 // get_autoupdate(molid, repid)
00318 static PyObject *get_autoupdate(PyObject *self, PyObject *args) {
00319   int molid, repid;
00320   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_autoupdate", &molid, &repid))
00321     return NULL;
00322   VMDApp *app = get_vmdapp();
00323   const char *name = app->molrep_get_name(molid, repid);
00324   if (!name) {
00325     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00326     return NULL;
00327   }
00328   return PyInt_FromLong(app->molrep_get_selupdate(molid, repid));
00329 }
00330 
00331 // set_autoupdate(molid, repid, int onoff)
00332 static PyObject *set_autoupdate(PyObject *self, PyObject *args) {
00333   int molid, repid, onoff;
00334   if (!PyArg_ParseTuple(args, (char *)"iii:molrep.set_autoupdate", &molid, &repid, &onoff))
00335     return NULL;
00336   VMDApp *app = get_vmdapp();
00337   if (!app->molrep_set_selupdate(molid, repid, onoff)) {
00338     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00339     return NULL;
00340   }
00341   Py_INCREF(Py_None);
00342   return Py_None;
00343 }
00344 
00345 // get_colorupdate(molid, repid)
00346 static PyObject *get_colorupdate(PyObject *self, PyObject *args) {
00347   int molid, repid;
00348   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_colorupdate", &molid, &repid))
00349     return NULL;
00350   VMDApp *app = get_vmdapp();
00351   const char *name = app->molrep_get_name(molid, repid);
00352   if (!name) {
00353     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00354     return NULL;
00355   }
00356   return PyInt_FromLong(app->molrep_get_colorupdate(molid, repid));
00357 }
00358 
00359 // set_colorupdate(molid, repid, int onoff)
00360 static PyObject *set_colorupdate(PyObject *self, PyObject *args) {
00361   int molid, repid, onoff;
00362   if (!PyArg_ParseTuple(args, (char *)"iii:molrep.set_colorupdate", &molid, &repid, &onoff))
00363     return NULL;
00364   VMDApp *app = get_vmdapp();
00365   if (!app->molrep_set_colorupdate(molid, repid, onoff)) {
00366     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00367     return NULL;
00368   }
00369   Py_INCREF(Py_None);
00370   return Py_None;
00371 }
00372 
00373 // get_smoothing(molid, repid)
00374 static PyObject *get_smoothing(PyObject *self, PyObject *args) {
00375   int molid, repid;
00376   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_smoothing", &molid, &repid))
00377     return NULL;
00378   VMDApp *app = get_vmdapp();
00379   const char *name = app->molrep_get_name(molid, repid);
00380   if (!name) {
00381     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00382     return NULL;
00383   }
00384   return PyInt_FromLong(app->molrep_get_smoothing(molid, repid));
00385 }
00386 
00387 // set_smoothing(molid, repid, int n)
00388 static PyObject *set_smoothing(PyObject *self, PyObject *args) {
00389   int molid, repid, n;
00390   if (!PyArg_ParseTuple(args, (char *)"iii:molrep.set_smoothing", &molid, &repid, &n))
00391     return NULL;
00392   if (n < 0) {
00393     PyErr_SetString(PyExc_ValueError, (char *)"Smoothing window must be 0 or higher");
00394     return NULL;
00395   }
00396   VMDApp *app = get_vmdapp();
00397   if (!app->molrep_set_smoothing(molid, repid, n)) {
00398     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00399     return NULL;
00400   }
00401   Py_INCREF(Py_None);
00402   return Py_None;
00403 }
00404 
00405 // get_visible(molid, repid)
00406 static PyObject *get_visible(PyObject *self, PyObject *args) {
00407   int molid, repid;
00408   if (!PyArg_ParseTuple(args, (char *)"ii:molrep.get_visible", &molid, &repid))
00409     return NULL;
00410   VMDApp *app = get_vmdapp();
00411   const char *name = app->molrep_get_name(molid, repid);
00412   if (!name) {
00413     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00414     return NULL;
00415   }
00416   return PyInt_FromLong(app->molrep_is_shown(molid, repid));
00417 }
00418 
00419 // set_visible(molid, repid, int n)
00420 static PyObject *set_visible(PyObject *self, PyObject *args) {
00421   int molid, repid, n;
00422   if (!PyArg_ParseTuple(args, (char *)"iii:molrep.set_visible", &molid, &repid, &n))
00423     return NULL;
00424   if (n < 0) {
00425     PyErr_SetString(PyExc_ValueError, (char *)"Smoothing window must be 0 or higher");
00426     return NULL;
00427   }
00428   VMDApp *app = get_vmdapp();
00429   if (!app->molrep_show(molid, repid, n)) {
00430     PyErr_SetString(PyExc_ValueError, (char *)"Invalid molid or repid");
00431     return NULL;
00432   }
00433   Py_INCREF(Py_None);
00434   return Py_None;
00435 }
00436 
00437 static PyMethodDef methods[] = {
00438   {(char *)"num", (vmdPyMethod)molrep_num, METH_VARARGS},
00439   {(char *)"addrep", (PyCFunction)addrep, METH_VARARGS | METH_KEYWORDS},
00440   {(char *)"delrep", (vmdPyMethod)delrep, METH_VARARGS},
00441   {(char *)"get_style", (vmdPyMethod)get_style, METH_VARARGS},
00442   {(char *)"get_color", (vmdPyMethod)get_color, METH_VARARGS},
00443   {(char *)"get_selection", (vmdPyMethod)get_selection, METH_VARARGS},
00444   {(char *)"get_material", (vmdPyMethod)get_material, METH_VARARGS},
00445   {(char *)"modrep", (PyCFunction)modrep, METH_VARARGS | METH_KEYWORDS},
00446   {(char *)"get_repname", (vmdPyMethod)get_repname, METH_VARARGS},
00447   {(char *)"repindex", (vmdPyMethod)repindex, METH_VARARGS},
00448   {(char *)"get_autoupdate", (vmdPyMethod)get_autoupdate, METH_VARARGS},
00449   {(char *)"set_autoupdate", (vmdPyMethod)set_autoupdate, METH_VARARGS},
00450   {(char *)"get_scaleminmax", (vmdPyMethod)get_scaleminmax, METH_VARARGS},
00451   {(char *)"set_scaleminmax", (vmdPyMethod)set_scaleminmax, METH_VARARGS},
00452   {(char *)"reset_scaleminmax", (vmdPyMethod)reset_scaleminmax, METH_VARARGS},
00453   {(char *)"get_colorupdate", (vmdPyMethod)get_colorupdate, METH_VARARGS},
00454   {(char *)"set_colorupdate", (vmdPyMethod)set_colorupdate, METH_VARARGS},
00455   {(char *)"get_smoothing", (vmdPyMethod)get_smoothing, METH_VARARGS},
00456   {(char *)"set_smoothing", (vmdPyMethod)set_smoothing, METH_VARARGS},
00457   {(char *)"get_visible", (vmdPyMethod)get_visible, METH_VARARGS},
00458   {(char *)"set_visible", (vmdPyMethod)set_visible, METH_VARARGS},
00459   {NULL, NULL}
00460 };
00461 
00462 void initmolrep() {
00463   (void) Py_InitModule((char *)"molrep", methods);
00464 }
00465