File: openbabel-python.i

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%module openbabel

%{
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif


#include <openbabel/obutil.h>
#include <openbabel/rand.h>
#include <openbabel/math/vector3.h>
#include <openbabel/math/matrix3x3.h>
#include <openbabel/generic.h>

#include <openbabel/base.h>
#include <openbabel/mol.h>
#include <openbabel/atom.h>
#include <openbabel/bond.h>
#include <openbabel/residue.h>
#include <openbabel/internalcoord.h>

#include <openbabel/ring.h>
#include <openbabel/obconversion.h>
#include <openbabel/oberror.h>
#include <openbabel/plugin.h>
#include <openbabel/fingerprint.h>
#include <openbabel/descriptor.h>
#include <openbabel/format.h>

#include <openbabel/forcefield.h>
#include <openbabel/builder.h>
#include <openbabel/op.h>

#include <openbabel/bitvec.h>
#include <openbabel/data.h>
#include <openbabel/parsmart.h>
#include <openbabel/alias.h>
#include <openbabel/atomclass.h>

#include <openbabel/kinetics.h>
#include <openbabel/rotamer.h>



%}

%include "std_list.i"
%include "std_map.i"
%include "std_vector.i"
%include "std_string.i"

namespace std {

%define VVTEMPLATE_WRAP(name, T) 
%feature("ignore") vector< vector<T> >::append;
%feature("ignore") vector< vector<T> >::assign;
%feature("ignore") vector< vector<T> >::back;
%feature("ignore") vector< vector<T> >::begin;
%feature("ignore") vector< vector<T> >::capacity;
%feature("ignore") vector< vector<T> >::clear;
%feature("ignore") vector< vector<T> >::empty;
%feature("ignore") vector< vector<T> >::end;
%feature("ignore") vector< vector<T> >::erase;
%feature("ignore") vector< vector<T> >::front;
%feature("ignore") vector< vector<T> >::get_allocator;
%feature("ignore") vector< vector<T> >::insert;
%feature("ignore") vector< vector<T> >::pop;
%feature("ignore") vector< vector<T> >::pop_back;
%feature("ignore") vector< vector<T> >::push_back;
%feature("ignore") vector< vector<T> >::rbegin;
%feature("ignore") vector< vector<T> >::rend;
%feature("ignore") vector< vector<T> >::reserve;
%feature("ignore") vector< vector<T> >::resize;
%feature("ignore") vector< vector<T> >::size;
%feature("ignore") vector< vector<T> >::swap;
%template(vectorv ## name) vector< vector<T> >;
%enddef

%define VECTORTEMPLATE_WRAP(vectorname, T) 
%feature("ignore") vector<T>::append;
%feature("ignore") vector<T>::assign;
%feature("ignore") vector<T>::back;
%feature("ignore") vector<T>::begin;
%feature("ignore") vector<T>::capacity;
%feature("ignore") vector<T>::clear;
%feature("ignore") vector<T>::empty;
%feature("ignore") vector<T>::end;
%feature("ignore") vector<T>::erase;
%feature("ignore") vector<T>::front;
%feature("ignore") vector<T>::get_allocator;
%feature("ignore") vector<T>::insert;
%feature("ignore") vector<T>::pop;
%feature("ignore") vector<T>::pop_back;
%feature("ignore") vector<T>::push_back;
%feature("ignore") vector<T>::rbegin;
%feature("ignore") vector<T>::rend;
%feature("ignore") vector<T>::reserve;
%feature("ignore") vector<T>::resize;
%feature("ignore") vector<T>::size;
%feature("ignore") vector<T>::swap;
%template(vector ## vectorname) vector<T>;
%enddef

VECTORTEMPLATE_WRAP(Int, int)
VECTORTEMPLATE_WRAP(UnsignedInt, unsigned int)
VVTEMPLATE_WRAP(Int, int)
VECTORTEMPLATE_WRAP(Double, double)
VECTORTEMPLATE_WRAP(String, std::string)
VECTORTEMPLATE_WRAP(Vector3, OpenBabel::vector3)
VECTORTEMPLATE_WRAP(OBMol, OpenBabel::OBMol)
VECTORTEMPLATE_WRAP(OBBond, OpenBabel::OBBond)
VECTORTEMPLATE_WRAP(OBResidue, OpenBabel::OBResidue)
VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
VECTORTEMPLATE_WRAP(pOBGenericData, OpenBabel::OBGenericData*)

}

%define CAST_GENERICDATA_TO(subclass)
%inline %{
OpenBabel::OB ## subclass *to ## subclass(OpenBabel::OBGenericData *data) {
    return (OpenBabel::OB ## subclass *) data;
}
%}
%enddef
CAST_GENERICDATA_TO(AngleData)
CAST_GENERICDATA_TO(AtomClassData)
CAST_GENERICDATA_TO(ChiralData)
CAST_GENERICDATA_TO(CommentData)
CAST_GENERICDATA_TO(ConformerData)
CAST_GENERICDATA_TO(ExternalBondData)
CAST_GENERICDATA_TO(GridData)
CAST_GENERICDATA_TO(MatrixData)
CAST_GENERICDATA_TO(NasaThermoData)
CAST_GENERICDATA_TO(PairData)
// CAST_GENERICDATA_TO(PairTemplate)
CAST_GENERICDATA_TO(RateData)
CAST_GENERICDATA_TO(RotamerList)
CAST_GENERICDATA_TO(RotationData)
CAST_GENERICDATA_TO(SerialNums)
CAST_GENERICDATA_TO(SetData)
CAST_GENERICDATA_TO(SymmetryData)
CAST_GENERICDATA_TO(TorsionData)
CAST_GENERICDATA_TO(UnitCell)
CAST_GENERICDATA_TO(VectorData)
CAST_GENERICDATA_TO(VibrationData)
CAST_GENERICDATA_TO(VirtualBond)

// This method is renamed to a valid Python method name, as otherwise
// it cannot be used from Python
%rename(inc)   *::operator++;

%import <openbabel/babelconfig.h>

%include <openbabel/data.h>
%include <openbabel/rand.h>
%include <openbabel/obutil.h>
%include <openbabel/math/vector3.h>
%include <openbabel/math/matrix3x3.h>

%import <openbabel/math/spacegroup.h>

# CloneData should be used instead of the following method
%ignore OpenBabel::OBBase::SetData;
%include <openbabel/base.h>
%include <openbabel/generic.h>
%include <openbabel/griddata.h> // Needs to come after generic.h

%import <openbabel/chains.h>
//# %import <openbabel/bitvec.h>
%import <openbabel/typer.h>

%include <openbabel/plugin.h>

%include <openbabel/oberror.h>
%include <openbabel/format.h>
%include <openbabel/obconversion.h>
%include <openbabel/residue.h>
%include <openbabel/internalcoord.h>
%include <openbabel/atom.h>
%include <openbabel/bond.h>

%include <openbabel/mol.h>

%include <openbabel/ring.h>
%include <openbabel/parsmart.h>
%include <openbabel/alias.h>
%include <openbabel/atomclass.h>

%include <openbabel/fingerprint.h>
%include <openbabel/descriptor.h>

# Ignore shadowed methods
%ignore OpenBabel::OBForceField::VectorSubtract(const double *const, const double *const, double *);
%ignore OpenBabel::OBForceField::VectorMultiply(const double *const, const double, double *);
%include <openbabel/forcefield.h>

%include <openbabel/builder.h>
%include <openbabel/op.h>

%include <openbabel/bitvec.h>

# The following %ignores avoid warning messages due to shadowed classes.
# This does not imply a loss of functionality as (in this case)
# the shadowed class is identical (from the point of view of SWIG) to
# the shadowing class.
# This is because C++ references (&) are transformed by SWIG back into
# pointers, so that OBAtomIter(OBMol &) would be treated the same as
# OBAtomIter(OBMol *).

%ignore OBAtomAtomIter(OBAtom &);
%ignore OBAtomBondIter(OBAtom &);
%ignore OBMolAngleIter(OBMol &);
%ignore OBMolAtomIter(OBMol &);
%ignore OBMolAtomBFSIter(OBMol &);
%ignore OBMolAtomDFSIter(OBMol &);
%ignore OBMolAtomBFSIter(OBMol &, int);
%ignore OBMolAtomDFSIter(OBMol &, int);
%ignore OBMolBondIter(OBMol &);
%ignore OBMolPairIter(OBMol &);
%ignore OBMolRingIter(OBMol &);
%ignore OBMolTorsionIter(OBMol &);
%ignore OBResidueIter(OBMol &);
%ignore OBResidueAtomIter(OBResidue &);

# These classes are renamed so that they can be replaced by Python
# classes of the same name which provide Pythonic iterators
# (see %pythoncode section below)

%rename(_OBAtomAtomIter) OpenBabel::OBAtomAtomIter;
%rename(_OBAtomBondIter) OpenBabel::OBAtomBondIter;
%rename(_OBMolAngleIter) OpenBabel::OBMolAngleIter;
%rename(_OBMolAtomIter) OpenBabel::OBMolAtomIter;
%rename(_OBMolAtomBFSIter) OpenBabel::OBMolAtomBFSIter;
%rename(_OBMolAtomDFSIter) OpenBabel::OBMolAtomDFSIter;
%rename(_OBMolBondIter) OpenBabel::OBMolBondIter;
%rename(_OBMolPairIter) OpenBabel::OBMolPairIter;
%rename(_OBMolRingIter) OpenBabel::OBMolRingIter;
%rename(_OBMolTorsionIter) OpenBabel::OBMolTorsionIter;
%rename(_OBResidueIter) OpenBabel::OBResidueIter;
%rename(_OBResidueAtomIter) OpenBabel::OBResidueAtomIter;
%rename(_OBFingerprintIter) OpenBabel::PluginIter<OBFingerprint>;

%ignore *::operator=;

%include <openbabel/obiter.h>

# The following class, OBiter, is subclassed to provide Python iterators
# equivalent to the C++ iterators in obiter.h and the plugin iterators

%pythoncode %{
class OBIter(object):
    OBiterator = None # This is defined by the subclasses

    def __init__(self, *params):
        self.iter = self.OBiterator(*params)
        self.finished = False
        if not self.iter.__bool__():
            self.finished = True

    def __iter__(self):
        return self

    def next(self):
        if not self.finished:
            b = self.iter.__ref__()
            self.iter.inc()
            if not self.iter.__bool__():
                # There is nothing left to iterate over
                self.finished = True
            return b
        else:
            raise StopIteration

class OBIterWithDepth(OBIter):
    def next(self):
        if not self.finished:
            b = self.iter.__ref__()
            depth = self.iter.CurrentDepth()
            self.iter.inc()
            if not self.iter.__bool__():
                # There is nothing left to iterate over
                self.finished = True
            return b, depth
        else:
            raise StopIteration

class OBAtomAtomIter(OBIter):
    """Iterator over the atoms attached to an atom."""
    OBiterator = _OBAtomAtomIter
class OBAtomBondIter(OBIter):
    """Iterator over the bonds attached to an atom."""
    OBiterator = _OBAtomBondIter
class OBMolAngleIter(OBIter):
    """Iterator over the angles in a molecule."""
    OBiterator = _OBMolAngleIter
class OBMolAtomIter(OBIter):
    """Iterator over the atoms in a molecule."""
    OBiterator = _OBMolAtomIter
class OBMolAtomBFSIter(OBIterWithDepth):
    """Iterator over the atoms in a molecule in a breadth-first manner."""
    OBiterator = _OBMolAtomBFSIter
class OBMolAtomDFSIter(OBIter):
    """Iterator over the atoms in a molecule in a depth-first manner."""
    OBiterator = _OBMolAtomDFSIter
class OBMolBondIter(OBIter):
    """Iterator over the bonds in a molecule."""
    OBiterator = _OBMolBondIter
class OBMolPairIter(OBIter):
    """Iterator over pairs of atoms in a molecule."""
    OBiterator = _OBMolPairIter
class OBMolRingIter(OBIter):
    """Iterator over the rings in a molecule."""
    OBiterator = _OBMolRingIter
class OBMolTorsionIter(OBIter):
    """Iterator over the torsion angles in a molecule."""
    OBiterator = _OBMolTorsionIter
class OBResidueIter(OBIter):
    """Iterator over the residues in a molecule."""
    OBiterator = _OBResidueIter
class OBResidueAtomIter(OBIter):
    """Iterator over the atoms in a residue."""
    OBiterator = _OBResidueAtomIter
%}

%include "carrays.i"
%array_class(double, doubleArray)
%pythoncode %{
def double_array(mylist):
    """Create a C array of doubles from a list."""
    c = doubleArray(len(mylist))
    for i,v in enumerate(mylist):
        c[i] = v
    return c
%}

# Copy some of the global variables in cvar into the openbabel namespace

%pythoncode %{
obErrorLog = cvar.obErrorLog
ttab = cvar.ttab
etab = cvar.etab
isotab = cvar.isotab
atomtyper = cvar.atomtyper
aromtyper = cvar.aromtyper
%}

# Functions to set the log file to std::cout and std::cerr
       
%ignore OBForceField::SetLogFile(std::ostream *pos);
%extend OpenBabel::OBForceField {
  void SetLogToStdOut() 
  {
    self->SetLogFile(&std::cout);
  }

  void SetLogToStdErr() 
  {
    self->SetLogFile(&std::cerr);
  }
};

%pythoncode %{
def exception(*args):
    raise Exception("Use OBMol.CloneData instead. OBMol.SetData is only for use from C++.")
OBMol.SetData = exception
%}