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py_vmd.C

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#include "py_commands.h"
#include "vmd.h"
#include "DisplayDevice.h"
#include "UIText.h"

#include <tcl.h>

extern "C" {
  void initvmd();
}

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 *py_vmdexit(PyObject *self, PyObject *args) {
  char *msg;
  int code = 0;
  int pauseseconds = 0;
  if (!PyArg_ParseTuple(args, "s|ii", &msg, &code, &pauseseconds))
    return NULL;
  VMDApp *app = get_vmdapp();
  app->VMDexit(msg, code, pauseseconds);
  // don't call VMDshutdown, because calling Tcl_Finalize() crashes Tkinter
  // Maybe add a callback to the Python atexit module?
  Py_INCREF(Py_None);
  return Py_None; 
}

static PyObject *py_evaltcl(PyObject *self, PyObject *args) {
  char *cmd;
  if (!PyArg_ParseTuple(args, "s", &cmd)) return NULL;
  VMDApp *app = get_vmdapp();
  Tcl_Interp *interp = app->uiText->get_tcl_interp();
  if (Tcl_Eval(interp, cmd) != TCL_OK) {
    PyErr_SetString(PyExc_ValueError, Tcl_GetStringResult(interp));
    return NULL;
  }
  return PyString_FromString(Tcl_GetStringResult(interp));
}

static PyMethodDef VMDAppMethods [] = {
    { (char *)"VMDupdate", py_vmdupdate, METH_VARARGS },
    { (char *)"VMDexit", py_vmdexit, METH_VARARGS },
    { (char *)"VMDevaltcl", py_evaltcl, METH_VARARGS },
    { NULL, NULL }
};

static VMDApp *the_app=NULL;
static PyThreadState *event_tstate = NULL;

static int vmd_input_hook() {
  if (the_app) {
    the_app->VMDupdate(1);
  }
  PyEval_RestoreThread(event_tstate);
  PyRun_SimpleString(
      "try:\n"
      "\timport Tkinter\n"
      "\twhile Tkinter.tkinter.dooneevent(Tkinter.tkinter.DONT_WAIT):\n"
      "\t\tpass\n"
      "except:\n"
      "\tpass\n");
  PyEval_SaveThread();
  return 0;
}

void initvmd() {
  // If there's already a VMDapp in get_vmdapp, then we must be running
  // inside a standalone VMD instead of being loaded as a python extension.
  // Don't throw an error - just load the methods for interoperability
  // in case vmd.so is in the PYTHONPATH of the standalone application.
  if (get_vmdapp() != NULL) {
    (void)Py_InitModule((char *)"vmd", VMDAppMethods);
    return;
  }

  int argc=1;
  char *argv[1];
  argv[0] = Py_GetProgramFullPath();
  if (!VMDinitialize(&argc, (char ***) &argv)) {
    return;
  }

  // XXX this is a hack, and it would be better to tie this into 
  //     VMDApp more directly at some later point, but the regular
  //     VMD startup code is similarly lame, so we'll use it for now.
  const char *disp = getenv("VMDDISPLAYDEVICE");
  if (!disp) disp="text";

  int loc[2] = { 50, 50 };
  int size[2] = { 400, 400 };
  VMDgetDisplayFrame(loc, size);

  VMDApp *app = new VMDApp(1, argv);
  app->VMDinit(1, argv, disp, loc, size);

  // read application defaults
  VMDreadInit(app);

  // read user-defined startup files
  VMDreadStartup(app);

  set_vmdapp(app);

  // set my local static
  the_app = app;

  PyObject *vmdmodule = Py_InitModule((char *)"vmd", VMDAppMethods);

  initanimate();
  initatomsel();
  initaxes();
  initcolor();
  initdisplay();
  initgraphics();
  initimd();
  initlabel();
  initmaterial();
  initmolecule();
  initmolrep();
  initmouse();
  initrender();
  inittrans();
  initvmdmenu();

#ifdef VMDNUMPY
  initvmdnumpy();
#endif

  if (PyErr_Occurred()) return;

  static const char *modules[] = {
    "animate", "atomsel", "axes", "color", "display", "graphics",
    "imd", "label", "material", "molecule", "molrep", "mouse", 
    "render", "trans", "vmdmenu", "vmdnumpy"
  };
  for (unsigned i=0; i<sizeof(modules)/sizeof(const char *); i++) {
    const char *m = modules[i];
#if (PY_MAJOR_VERSION == 2) && (PY_MINOR_VERSION < 5)
#define CAST_HACK (char *)
#else 
#define CAST_HACK
#endif
    PyModule_AddObject(vmdmodule, CAST_HACK m, PyImport_ImportModule( CAST_HACK m));
  }
  event_tstate = PyThreadState_Get();
#if defined(VMD_SHARED)
  PyOS_InputHook = vmd_input_hook;
#endif
}

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