///
/// @par Detailed description
/// ...
/// @param [in, out] (param1) ...
/// @return ...
/// @note ...
void
sasio::Files::
read_dcd(std::string &dcd_input_file_name)
{
int input_natoms, input_nset, input_reverseEndian ;
FILE *dcd_file_pointer ;
dcd_file_pointer = sasio::open_dcd_read(dcd_input_file_name, input_natoms, input_nset, input_reverseEndian) ;
int input_frame = 0 ;
_number_of_frames() = 0 ;
_x().setZero(_natoms(), input_nset);
_y().setZero(_natoms(), input_nset);
_z().setZero(_natoms(), input_nset);
std::cout << "_x().cols() = " << _x().cols() << std::endl ;
std::cout << "input_nset = " << input_nset << std::endl ;
for(int i = 0 ; i < input_nset ; ++i)
{
std::cout << "." ;
read_dcd_step(dcd_file_pointer, i, input_natoms, input_reverseEndian) ;
}
int result = close_dcd_read(dcd_file_pointer) ;
std::cout << std::endl ;
return ;
}
static void close_file_read(void *v) {
dcdhandle *dcd = (dcdhandle *)v;
close_dcd_read(dcd->freeind, dcd->fixedcoords);
fio_fclose(dcd->fd);
free(dcd->x);
free(dcd->y);
free(dcd->z);
free(dcd);
}
static PyObject *
__finish_dcd_read(PyObject *self, PyObject *args)
{
PyObject* temp;
dcdhandle *dcd;
if (! self) {
/* we were in fact called as a module function, try to retrieve
a matching object from args */
if( !PyArg_ParseTuple(args, "O", &self) )
return NULL;
} else {
/* we were obviously called as an object method so args should
only have the int value. */
if( !PyArg_ParseTuple(args, "") )
return NULL;
}
if ( !PyObject_HasAttrString(self, "_dcd_C_ptr") ) {
// Raise exception
PyErr_SetString(PyExc_AttributeError, "_dcd_C_ptr is not an attribute");
return NULL;
}
if ((temp = PyObject_GetAttrString(self, "_dcd_C_ptr")) == NULL) { // This gives me a New Reference
// Raise exception
PyErr_SetString(PyExc_AttributeError, "_dcd_C_ptr is not an attribute");
return NULL;
}
dcd = (dcdhandle*)PyCObject_AsVoidPtr(temp);
close_dcd_read(dcd->freeind, dcd->fixedcoords);
free(dcd);
Py_DECREF(temp);
Py_INCREF(Py_None);
return Py_None;
}