static PyObject *calculate_MHD(PyObject *self, PyObject *args) {
PyObject *list_a, *list_b;
double **a = NULL;
double **b = NULL;
int a_len, b_len, a_dim, b_dim;
if (!PyArg_ParseTuple(args, "OO", &list_a, &list_b)) {
printf("Problem Parsing Arguments!\n");
return NULL;
}
if( convert_2d_pylist( list_a, &a, &a_len, &a_dim ) != 0 ) {
printf("Problem converting list #1\n");
return NULL;
}
if( convert_2d_pylist( list_b, &b, &b_len, &b_dim) != 0 ) {
printf("Problem converting list #2\n");
return NULL;
}
if( a_dim != b_dim) {
printf("Dimension mismatch!\n");
return NULL;
}
return Py_BuildValue("d", mhd( a, b, a_len, b_len, a_dim ) );
}
Atom get_atom(Residue rd, AtomType at) {
Hierarchy mhd(rd.get_particle());
for (unsigned int i=0; i< mhd.get_number_of_children(); ++i) {
Atom a(mhd.get_child(i));
if (a.get_atom_type() == at) return a;
}
IMP_LOG(VERBOSE, "Atom not found " << at << std::endl);
return Atom();
}
Residue get_residue(Atom d, bool nothrow) {
Hierarchy mhd(d.get_particle());
do {
mhd= mhd.get_parent();
if (mhd== Hierarchy()) {
if (nothrow) return Residue();
else {
IMP_THROW("Atom is not the child of a residue " << d,
ValueException);
}
}
} while (!Residue::particle_is_instance(mhd.get_particle()));
Residue rd(mhd.get_particle());
return rd;
}
int main(int argc, char** argv) {
ledger_rest::args args(argc, argv);
ledger_rest::stderr_logger logger(args.get_log_level());
ledger_rest::ledger_rest_runnable ledger(args, logger);
ledger_rest::mhd mhd(args, logger, ledger);
std::list<ledger_rest::runnable*> runners{ &mhd, &ledger };
ledger_rest::runner runner(logger, runners);
ledger_rest::set_runner(&runner);
if (std::signal(SIGINT, ledger_rest::stop_runner) == SIG_ERR) {
logger.log(5, "Error setting signal handler.");
exit(EXIT_FAILURE);
}
runner.run();
return 0;
}