source: src/PythonScripting.hpp@ 0773bd

/*
 * PythonScripting.hpp
 *
 *  Created on: Apr 13, 2012
 *      Author: heber
 */

#ifndef PYTHONSCRIPTING_HPP_
#define PYTHONSCRIPTING_HPP_


// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif


#include <boost/python.hpp>
#include <boost/python/module.hpp>
#include <boost/python/args.hpp>

//!> define all present actions
#include "GlobalListOfActions.hpp"

//!> python wrapping for all of these actions
#include "AllActionPython.hpp"

namespace MoleCuilder {

namespace PythonTypes {

inline void IndexError(){
    PyErr_SetString(PyExc_IndexError, "Index out of range");
    boost::python::throw_error_already_set();
}

template<class T>
struct vec_item{
    typedef typename T::value_type V;
    static V& get(T& x, int i){
        static V nothing;
        if(i < 0) i += x.size();
        if(i >= 0 && i < int(x.size())) return x[i];
        IndexError();
        return nothing;
    }
    static void set(T& x, int i, V const& v){
        if(i < 0) i += x.size();
        if(i >= 0 && i < int(x.size())) x[i] = v;
        else IndexError();
    }
    static void del(T& x, int i){
        if(i < 0) i += x.size();
        if(i >= 0 && i < int(x.size())) x.erase(x.begin() + i);
        else IndexError();
    }
    static void add(T& x, V const& v){
        x.push_back(v);
    }
};


} /* namespace PythonTypes */
} /* namespace MoleCuilder */

BOOST_PYTHON_MODULE(pyMoleCuilder)
{
  // set the docstring of the current module scope
  boost::python::scope().attr("__doc__") = "pyMolecuilder are the python bindings to all Actions of the program suite MoleCuilder.\n\nMoleCuilder is a program to build molecular (dynamics) worlds, allowing you indefinite manipulation, control and analysis over the atoms and molecules within a simulation domain.";

  // STL Vectors:
  // doubleVec
  boost::python::class_< std::vector< double > >("PythonType_doubleVec")
      .def("__len__", &std::vector< double >::size)
      .def("clear", &std::vector< double >::clear)
      .def("append", &MoleCuilder::PythonTypes::vec_item< std::vector< double > >::add,
            boost::python::with_custodian_and_ward<1, 2>()) // let container keep value
      .def("__getitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< double > >::get,
           boost::python::return_value_policy<boost::python::copy_non_const_reference>())
      .def("__setitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< double > >::set,
           boost::python::with_custodian_and_ward<1,2>()) // to let container keep value
      .def("__delitem__", &MoleCuilder::PythonTypes::vec_item< std::vector< double > >::del)
      .def("__iter__", boost::python::iterator< std::vector< double > >())
  ;


#define export_print(z,n,list) \
  BOOST_PP_CAT(export_, BOOST_PP_SEQ_ELEM(n, list))();
#define BOOST_PP_LOCAL_MACRO(n) export_print(~, n, GLOBALLISTOFACTIONS)
#define BOOST_PP_LOCAL_LIMITS  (0, BOOST_PP_DEC(BOOST_PP_SEQ_SIZE(GLOBALLISTOFACTIONS)))
#include BOOST_PP_LOCAL_ITERATE()
#undef instance_print
}

bool executePythonScript(const std::string &pythonfilename_string)
{
  boost::filesystem::path pythonfilename(pythonfilename_string);
  if (exists(pythonfilename)) {
    // parse in and execute the local and global config.py
    try {
      PyImport_AppendInittab( "pyMoleCuilder", &initpyMoleCuilder );

      Py_Initialize();

      boost::python::object main_module((
          boost::python::handle<>(boost::python::borrowed(PyImport_AddModule("__main__")))));

      boost::python::object main_namespace = main_module.attr("__dict__");

      boost::python::object molecuilder_module( (boost::python::handle<>(PyImport_ImportModule("pyMoleCuilder"))) );
      main_namespace["pyMoleCuilder"] = molecuilder_module;

      // parse file into a string
      std::ifstream pythonfile(pythonfilename.string().c_str());
      std::string pythonscript( std::istreambuf_iterator<char>(pythonfile),
          (std::istreambuf_iterator<char>()) );
      std::string enveloped_script("print \"BEGIN of "+pythonfilename_string+":\"\n");
      enveloped_script += pythonscript;
      enveloped_script += std::string("print \"END of "+pythonfilename_string+":\"\n");

      boost::python::handle<> ignored(( PyRun_String( enveloped_script.c_str(),
          Py_file_input,
          main_namespace.ptr(),
          main_namespace.ptr() ) ));

    } catch( boost::python::error_already_set ) {
      PyErr_Print();
    }
  }
}

#endif /* PYTHONSCRIPTING_HPP_ */