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py_vmd.C

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#include "py_commands.h"
#include "vmd.h"
#include "DisplayDevice.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 PyMethodDef VMDAppMethods [] = {
    { (char *)"VMDupdate", py_vmdupdate, METH_VARARGS },
    { (char *)"VMDexit", py_vmdexit, METH_VARARGS },
    { NULL, NULL }
};

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 treat it as a no-op for interoperability
  // in case vmd.so is in the PYTHONPATH of the standalone application.
  if (get_vmdapp() != NULL) {
    static PyMethodDef NullMethods[] = {
      { NULL, NULL }
    };
    (void)Py_InitModule((char *)"vmd", NullMethods);
    return;
  }

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

  const char *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);

  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));
  }
}

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