void register_CLJWorkspace_class(){
{ //::SireMM::CLJWorkspace
typedef bp::class_< SireMM::CLJWorkspace > CLJWorkspace_exposer_t;
CLJWorkspace_exposer_t CLJWorkspace_exposer = CLJWorkspace_exposer_t( "CLJWorkspace", "This class provides a workspace in which to hold the details of the changes\nthat occur in a CLJ forcefield during a Monte Carlo move. The class is optimised\nto avoid copying or duplicating data during Sires copy-on-write copying\n(e.g. the memory allocated in a workspace will always be available for the\nnew copy of a forcefield rather than the old, which, if things work correctly,\nwill mean that there should be no memory allocation during simple MC moves...)\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") );
bp::scope CLJWorkspace_scope( CLJWorkspace_exposer );
CLJWorkspace_exposer.def( bp::init< SireMM::CLJWorkspace const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireMM::CLJWorkspace::accept
typedef void ( ::SireMM::CLJWorkspace::*accept_function_type)( ::SireMM::CLJBoxes & ) ;
accept_function_type accept_function_value( &::SireMM::CLJWorkspace::accept );
CLJWorkspace_exposer.def(
"accept"
, accept_function_value
, ( bp::arg("boxes") )
, "Accept this workspace - this clears the recalc_from_scratch flag as it\nsignals that we have put the CLJBoxes into a sane state" );
}
{ //::SireMM::CLJWorkspace::at
typedef ::SireMM::CLJDelta const & ( ::SireMM::CLJWorkspace::*at_function_type)( int ) const;
at_function_type at_function_value( &::SireMM::CLJWorkspace::at );
CLJWorkspace_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the ith delta" );
}
{ //::SireMM::CLJWorkspace::changedAtoms
typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*changedAtoms_function_type)( ) const;
changedAtoms_function_type changedAtoms_function_value( &::SireMM::CLJWorkspace::changedAtoms );
CLJWorkspace_exposer.def(
"changedAtoms"
, changedAtoms_function_value
, "Merge all of the deltas together into a single set of changed CLJAtoms that\ncan be used for the change in energy calculation" );
}
{ //::SireMM::CLJWorkspace::clear
typedef void ( ::SireMM::CLJWorkspace::*clear_function_type)( ) ;
clear_function_type clear_function_value( &::SireMM::CLJWorkspace::clear );
CLJWorkspace_exposer.def(
"clear"
, clear_function_value
, "Clear this workspace" );
}
{ //::SireMM::CLJWorkspace::commit
typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJWorkspace::*commit_function_type)( ::SireMM::CLJBoxes &,::SireMM::CLJDelta const & ) ;
commit_function_type commit_function_value( &::SireMM::CLJWorkspace::commit );
CLJWorkspace_exposer.def(
"commit"
, commit_function_value
, ( bp::arg("boxes"), bp::arg("delta") )
, "Commit the changes in the passed delta into the passed CLJBoxes" );
}
{ //::SireMM::CLJWorkspace::count
typedef int ( ::SireMM::CLJWorkspace::*count_function_type)( ) const;
count_function_type count_function_value( &::SireMM::CLJWorkspace::count );
CLJWorkspace_exposer.def(
"count"
, count_function_value
, "Return the number of deltas" );
}
{ //::SireMM::CLJWorkspace::getitem
typedef ::SireMM::CLJDelta ( ::SireMM::CLJWorkspace::*getitem_function_type)( int ) const;
getitem_function_type getitem_function_value( &::SireMM::CLJWorkspace::getitem );
CLJWorkspace_exposer.def(
"getitem"
, getitem_function_value
, ( bp::arg("i") )
, "Return the ith delta" );
}
{ //::SireMM::CLJWorkspace::isEmpty
typedef bool ( ::SireMM::CLJWorkspace::*isEmpty_function_type)( ) const;
isEmpty_function_type isEmpty_function_value( &::SireMM::CLJWorkspace::isEmpty );
CLJWorkspace_exposer.def(
"isEmpty"
, isEmpty_function_value
, "Return whether or not this workspace is empty" );
}
{ //::SireMM::CLJWorkspace::isSingleID
typedef bool ( ::SireMM::CLJWorkspace::*isSingleID_function_type)( ) const;
isSingleID_function_type isSingleID_function_value( &::SireMM::CLJWorkspace::isSingleID );
CLJWorkspace_exposer.def(
"isSingleID"
, isSingleID_function_value
, "Return whether or not this workspace contains deltas with a single\nID (a single CLJAtoms ID)" );
}
{ //::SireMM::CLJWorkspace::merge
typedef ::boost::tuples::tuple< SireMM::CLJAtoms, SireMM::CLJAtoms, SireMM::CLJAtoms, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type, boost::tuples::null_type > ( ::SireMM::CLJWorkspace::*merge_function_type)( ) const;
merge_function_type merge_function_value( &::SireMM::CLJWorkspace::merge );
CLJWorkspace_exposer.def(
"merge"
, merge_function_value
, "Merge all of the deltas together to return the tuple of the\nchanged, old and new atoms. This is equivalent to calling\nchangedAtoms(), oldAtoms() and newAtoms() and placing them\ninto a tuple. This is more efficient than three separate calls" );
}
{ //::SireMM::CLJWorkspace::mustRecalculateFromScratch
typedef void ( ::SireMM::CLJWorkspace::*mustRecalculateFromScratch_function_type)( ::SireMM::CLJBoxes & ) ;
mustRecalculateFromScratch_function_type mustRecalculateFromScratch_function_value( &::SireMM::CLJWorkspace::mustRecalculateFromScratch );
CLJWorkspace_exposer.def(
"mustRecalculateFromScratch"
, mustRecalculateFromScratch_function_value
, ( bp::arg("boxes") )
, "Tell the workspace that we are now recalculating everything from scratch" );
}
{ //::SireMM::CLJWorkspace::nDeltas
typedef int ( ::SireMM::CLJWorkspace::*nDeltas_function_type)( ) const;
nDeltas_function_type nDeltas_function_value( &::SireMM::CLJWorkspace::nDeltas );
CLJWorkspace_exposer.def(
"nDeltas"
, nDeltas_function_value
, "Return the number of deltas in this workspace" );
}
{ //::SireMM::CLJWorkspace::needsAccepting
typedef bool ( ::SireMM::CLJWorkspace::*needsAccepting_function_type)( ) const;
needsAccepting_function_type needsAccepting_function_value( &::SireMM::CLJWorkspace::needsAccepting );
CLJWorkspace_exposer.def(
"needsAccepting"
, needsAccepting_function_value
, "Return whether or not this workspace needs accepting" );
}
{ //::SireMM::CLJWorkspace::newAtoms
typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*newAtoms_function_type)( ) const;
newAtoms_function_type newAtoms_function_value( &::SireMM::CLJWorkspace::newAtoms );
CLJWorkspace_exposer.def(
"newAtoms"
, newAtoms_function_value
, "Merge all of the new atoms from the deltas together into a single\nset of new CLJAtoms that can be used for the change in energy calculation" );
}
{ //::SireMM::CLJWorkspace::oldAtoms
typedef ::SireMM::CLJAtoms ( ::SireMM::CLJWorkspace::*oldAtoms_function_type)( ) const;
oldAtoms_function_type oldAtoms_function_value( &::SireMM::CLJWorkspace::oldAtoms );
CLJWorkspace_exposer.def(
"oldAtoms"
, oldAtoms_function_value
, "Merge all of the old atoms from the deltas together into a single\nset of old CLJAtoms that can be used for the change in energy calculation" );
}
CLJWorkspace_exposer.def( bp::self != bp::self );
{ //::SireMM::CLJWorkspace::operator=
typedef ::SireMM::CLJWorkspace & ( ::SireMM::CLJWorkspace::*assign_function_type)( ::SireMM::CLJWorkspace const & ) ;
assign_function_type assign_function_value( &::SireMM::CLJWorkspace::operator= );
CLJWorkspace_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
CLJWorkspace_exposer.def( bp::self == bp::self );
{ //::SireMM::CLJWorkspace::operator[]
typedef ::SireMM::CLJDelta const & ( ::SireMM::CLJWorkspace::*__getitem___function_type)( int ) const;
__getitem___function_type __getitem___function_value( &::SireMM::CLJWorkspace::operator[] );
CLJWorkspace_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireMM::CLJWorkspace::push
typedef ::SireMM::CLJDelta ( ::SireMM::CLJWorkspace::*push_function_type)( ::SireMM::CLJBoxes &,::QVector< SireMM::CLJBoxIndex > const &,::SireMM::CLJAtoms const &,::SireMM::CLJDelta const & ) ;
push_function_type push_function_value( &::SireMM::CLJWorkspace::push );
CLJWorkspace_exposer.def(
"push"
, push_function_value
, ( bp::arg("boxes"), bp::arg("old_atoms"), bp::arg("new_atoms"), bp::arg("old_delta") )
, "Push the passed change onto the workspace. This changes the atoms in the\npassed CLJBoxes from their values in old_atoms to their values in the\npassed new_atoms. The last CLJDelta used for these atoms is supplied as\nold_delta, and this returns the new CLJDelta for these atoms." );
}
{ //::SireMM::CLJWorkspace::recalculatingFromScratch
typedef bool ( ::SireMM::CLJWorkspace::*recalculatingFromScratch_function_type)( ) const;
recalculatingFromScratch_function_type recalculatingFromScratch_function_value( &::SireMM::CLJWorkspace::recalculatingFromScratch );
CLJWorkspace_exposer.def(
"recalculatingFromScratch"
, recalculatingFromScratch_function_value
, "Return whether or not we are recalculating everything from scratch" );
}
{ //::SireMM::CLJWorkspace::removeSameIDAtoms
typedef void ( ::SireMM::CLJWorkspace::*removeSameIDAtoms_function_type)( ::SireMM::CLJBoxes & ) ;
removeSameIDAtoms_function_type removeSameIDAtoms_function_value( &::SireMM::CLJWorkspace::removeSameIDAtoms );
CLJWorkspace_exposer.def(
"removeSameIDAtoms"
, removeSameIDAtoms_function_value
, ( bp::arg("boxes") )
, "Internal function used to fully remove atoms that have not been\nremoved because they all have the same ID. This is used when the\noptimisation of not removing same ID atoms would break the energy\ncalculation, e.g. if we have multiple CLJGroups and have multiple\nchanged IDs across these groups" );
}
{ //::SireMM::CLJWorkspace::revert
typedef ::QVector< SireMM::CLJBoxIndex > ( ::SireMM::CLJWorkspace::*revert_function_type)( ::SireMM::CLJBoxes &,::SireMM::CLJDelta const & ) ;
revert_function_type revert_function_value( &::SireMM::CLJWorkspace::revert );
CLJWorkspace_exposer.def(
"revert"
, revert_function_value
, ( bp::arg("boxes"), bp::arg("delta") )
, "Revert the changes supplied in the passed delta" );
}
{ //::SireMM::CLJWorkspace::size
typedef int ( ::SireMM::CLJWorkspace::*size_function_type)( ) const;
size_function_type size_function_value( &::SireMM::CLJWorkspace::size );
CLJWorkspace_exposer.def(
"size"
, size_function_value
, "Return the number of deltas" );
}
{ //::SireMM::CLJWorkspace::toString
typedef ::QString ( ::SireMM::CLJWorkspace::*toString_function_type)( ) const;
toString_function_type toString_function_value( &::SireMM::CLJWorkspace::toString );
CLJWorkspace_exposer.def(
"toString"
, toString_function_value
, "" );
}
{ //::SireMM::CLJWorkspace::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::CLJWorkspace::typeName );
CLJWorkspace_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
{ //::SireMM::CLJWorkspace::what
typedef char const * ( ::SireMM::CLJWorkspace::*what_function_type)( ) const;
what_function_type what_function_value( &::SireMM::CLJWorkspace::what );
CLJWorkspace_exposer.def(
"what"
, what_function_value
, "" );
}
CLJWorkspace_exposer.staticmethod( "typeName" );
CLJWorkspace_exposer.def( "__copy__", &__copy__);
CLJWorkspace_exposer.def( "__deepcopy__", &__copy__);
CLJWorkspace_exposer.def( "clone", &__copy__);
CLJWorkspace_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::CLJWorkspace >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJWorkspace_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::CLJWorkspace >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
CLJWorkspace_exposer.def( "__str__", &__str__< ::SireMM::CLJWorkspace > );
CLJWorkspace_exposer.def( "__repr__", &__str__< ::SireMM::CLJWorkspace > );
CLJWorkspace_exposer.def( "__len__", &__len_size< ::SireMM::CLJWorkspace > );
CLJWorkspace_exposer.def( "__getitem__", &::SireMM::CLJWorkspace::getitem );
}
}
void register_G1FF_class(){
{ //::SireFF::G1FF
typedef bp::class_< SireFF::G1FF, bp::bases< SireFF::FF, SireMol::MolGroupsBase, SireBase::Property >, boost::noncopyable > G1FF_exposer_t;
G1FF_exposer_t G1FF_exposer = G1FF_exposer_t( "G1FF", bp::no_init );
bp::scope G1FF_scope( G1FF_exposer );
{ //::SireFF::G1FF::accept
typedef void ( ::SireFF::G1FF::*accept_function_type )( ) ;
accept_function_type accept_function_value( &::SireFF::G1FF::accept );
G1FF_exposer.def(
"accept"
, accept_function_value );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molview"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::ViewsOfMol const &,::SireBase::PropertyMap const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molviews"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molecules"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molgroup"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::MoleculeView const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::ViewsOfMol const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molviews") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::Molecules const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireFF::G1FF::add
typedef void ( ::SireFF::G1FF::*add_function_type )( ::SireMol::MoleculeGroup const & ) ;
add_function_type add_function_value( &::SireFF::G1FF::add );
G1FF_exposer.def(
"add"
, add_function_value
, ( bp::arg("molgroup") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molview"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::ViewsOfMol const &,::SireBase::PropertyMap const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molviews"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molecules"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molgroup"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::MoleculeView const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::ViewsOfMol const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molviews") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::Molecules const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireFF::G1FF::addIfUnique
typedef void ( ::SireFF::G1FF::*addIfUnique_function_type )( ::SireMol::MoleculeGroup const & ) ;
addIfUnique_function_type addIfUnique_function_value( &::SireFF::G1FF::addIfUnique );
G1FF_exposer.def(
"addIfUnique"
, addIfUnique_function_value
, ( bp::arg("molgroup") ) );
}
{ //::SireFF::G1FF::assertContains
typedef void ( ::SireFF::G1FF::*assertContains_function_type )( ::SireMol::MGNum ) const;
assertContains_function_type assertContains_function_value( &::SireFF::G1FF::assertContains );
G1FF_exposer.def(
"assertContains"
, assertContains_function_value
, ( bp::arg("mgnum") ) );
}
{ //::SireFF::G1FF::at
typedef ::SireMol::MoleculeGroup const & ( ::SireFF::G1FF::*at_function_type )( ::SireMol::MGNum ) const;
at_function_type at_function_value( &::SireFF::G1FF::at );
G1FF_exposer.def(
"at"
, at_function_value
, ( bp::arg("mgnum") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireFF::G1FF::needsAccepting
typedef bool ( ::SireFF::G1FF::*needsAccepting_function_type )( ) const;
needsAccepting_function_type needsAccepting_function_value( &::SireFF::G1FF::needsAccepting );
G1FF_exposer.def(
"needsAccepting"
, needsAccepting_function_value );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::SireMol::MoleculeView const & ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::SireMol::ViewsOfMol const & ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molviews") ) );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::SireMol::Molecules const & ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::SireMol::MoleculeGroup const & ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molgroup") ) );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::SireMol::MolNum ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molnum") ) );
}
{ //::SireFF::G1FF::remove
typedef bool ( ::SireFF::G1FF::*remove_function_type )( ::QSet< SireMol::MolNum > const & ) ;
remove_function_type remove_function_value( &::SireFF::G1FF::remove );
G1FF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("molnums") ) );
}
{ //::SireFF::G1FF::removeAll
typedef bool ( ::SireFF::G1FF::*removeAll_function_type )( ) ;
removeAll_function_type removeAll_function_value( &::SireFF::G1FF::removeAll );
G1FF_exposer.def(
"removeAll"
, removeAll_function_value );
}
{ //::SireFF::G1FF::removeAll
typedef bool ( ::SireFF::G1FF::*removeAll_function_type )( ::SireMol::MoleculeView const & ) ;
removeAll_function_type removeAll_function_value( &::SireFF::G1FF::removeAll );
G1FF_exposer.def(
"removeAll"
, removeAll_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::removeAll
typedef bool ( ::SireFF::G1FF::*removeAll_function_type )( ::SireMol::ViewsOfMol const & ) ;
removeAll_function_type removeAll_function_value( &::SireFF::G1FF::removeAll );
G1FF_exposer.def(
"removeAll"
, removeAll_function_value
, ( bp::arg("molviews") ) );
}
{ //::SireFF::G1FF::removeAll
typedef bool ( ::SireFF::G1FF::*removeAll_function_type )( ::SireMol::Molecules const & ) ;
removeAll_function_type removeAll_function_value( &::SireFF::G1FF::removeAll );
G1FF_exposer.def(
"removeAll"
, removeAll_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireFF::G1FF::removeAll
typedef bool ( ::SireFF::G1FF::*removeAll_function_type )( ::SireMol::MoleculeGroup const & ) ;
removeAll_function_type removeAll_function_value( &::SireFF::G1FF::removeAll );
G1FF_exposer.def(
"removeAll"
, removeAll_function_value
, ( bp::arg("molgroup") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::MoleculeView const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::ViewsOfMol const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molview") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::Molecules const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molecules") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::MoleculeGroup const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molgroup") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::MoleculeView const &,::SireBase::PropertyMap const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molview"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::ViewsOfMol const &,::SireBase::PropertyMap const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molviews"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::Molecules const &,::SireBase::PropertyMap const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molecules"), bp::arg("map") ) );
}
{ //::SireFF::G1FF::setContents
typedef void ( ::SireFF::G1FF::*setContents_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) ;
setContents_function_type setContents_function_value( &::SireFF::G1FF::setContents );
G1FF_exposer.def(
"setContents"
, setContents_function_value
, ( bp::arg("molgroup"), bp::arg("map") ) );
}
G1FF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::G1FF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
G1FF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::G1FF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
G1FF_exposer.def( "__str__", &__str__< ::SireFF::G1FF > );
G1FF_exposer.def( "__repr__", &__str__< ::SireFF::G1FF > );
G1FF_exposer.def( "__len__", &__len_count< ::SireFF::G1FF > );
}
}
void register_IntraFF_class(){
{ //::SireMM::IntraFF
typedef bp::class_< SireMM::IntraFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > IntraFF_exposer_t;
IntraFF_exposer_t IntraFF_exposer = IntraFF_exposer_t( "IntraFF", "This forcefield is used to calculate the intramolecular\ncoulomb and LJ energy of the contained molecules. Note\nthat this is the coulomb and LJ energy of the non-bonded\natoms only, i.e. it does not contain the scaled\n1-4 coulomb and LJ energies. These should be calculated\nseparately, e.g. via additional terms added to InternalFF\n\nAuthor: Christopher Woods\n", bp::init< >("Constructor") );
bp::scope IntraFF_scope( IntraFF_exposer );
IntraFF_exposer.def( bp::init< QString const & >(( bp::arg("name") ), "Construct, specifying the name of the forcefield") );
IntraFF_exposer.def( bp::init< SireMM::IntraFF const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireMM::IntraFF::accept
typedef void ( ::SireMM::IntraFF::*accept_function_type)( ) ;
accept_function_type accept_function_value( &::SireMM::IntraFF::accept );
IntraFF_exposer.def(
"accept"
, accept_function_value
, "Tell the forcefield that the last move was accepted. This tells the\nforcefield to make permanent any temporary changes that were used a workspace\nto avoid memory allocation during a move" );
}
{ //::SireMM::IntraFF::cljFunction
typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type)( ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction );
IntraFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the function used to calculate the energy" );
}
{ //::SireMM::IntraFF::cljFunction
typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type)( ::QString ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction );
IntraFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, ( bp::arg("key") )
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the CLJFunction associated with the passed key" );
}
{ //::SireMM::IntraFF::cljFunctionKeys
typedef ::QStringList ( ::SireMM::IntraFF::*cljFunctionKeys_function_type)( ) const;
cljFunctionKeys_function_type cljFunctionKeys_function_value( &::SireMM::IntraFF::cljFunctionKeys );
IntraFF_exposer.def(
"cljFunctionKeys"
, cljFunctionKeys_function_value
, "Return the keys of all CLJFunctions added to this forcefield" );
}
{ //::SireMM::IntraFF::cljFunctions
typedef ::QHash< QString, SireBase::PropPtr< SireMM::CLJFunction > > ( ::SireMM::IntraFF::*cljFunctions_function_type)( ) const;
cljFunctions_function_type cljFunctions_function_value( &::SireMM::IntraFF::cljFunctions );
IntraFF_exposer.def(
"cljFunctions"
, cljFunctions_function_value
, "Return the hash of all CLJFunctions in this forcefield, indexed by their key" );
}
{ //::SireMM::IntraFF::components
typedef ::SireMM::MultiCLJComponent const & ( ::SireMM::IntraFF::*components_function_type)( ) const;
components_function_type components_function_value( &::SireMM::IntraFF::components );
IntraFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "Return the energy components of this forcefield" );
}
{ //::SireMM::IntraFF::containsProperty
typedef bool ( ::SireMM::IntraFF::*containsProperty_function_type)( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::IntraFF::containsProperty );
IntraFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") )
, "Return whether or not this forcefield contains the property property" );
}
{ //::SireMM::IntraFF::disableParallelCalculation
typedef void ( ::SireMM::IntraFF::*disableParallelCalculation_function_type)( ) ;
disableParallelCalculation_function_type disableParallelCalculation_function_value( &::SireMM::IntraFF::disableParallelCalculation );
IntraFF_exposer.def(
"disableParallelCalculation"
, disableParallelCalculation_function_value
, "Turn off use of a multicore parallel calculation of the energy.\nThis may be quicker if you have few atoms in the forcefield,\nor if you are only planning on allocating one core per forcefield" );
}
{ //::SireMM::IntraFF::disableReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*disableReproducibleCalculation_function_type)( ) ;
disableReproducibleCalculation_function_type disableReproducibleCalculation_function_value( &::SireMM::IntraFF::disableReproducibleCalculation );
IntraFF_exposer.def(
"disableReproducibleCalculation"
, disableReproducibleCalculation_function_value
, "Turn off an energy summing algorithm that guarantees the same energy\nregardless of whether a single core or multicore calculation is being\nperformed (i.e. rounding errors in both cases will not be identical)" );
}
{ //::SireMM::IntraFF::enableParallelCalculation
typedef void ( ::SireMM::IntraFF::*enableParallelCalculation_function_type)( ) ;
enableParallelCalculation_function_type enableParallelCalculation_function_value( &::SireMM::IntraFF::enableParallelCalculation );
IntraFF_exposer.def(
"enableParallelCalculation"
, enableParallelCalculation_function_value
, "Turn on use of a multicore parallel calculation of the energy.\nThis is on by default, and spreads the energy calculations over\navailable cores" );
}
{ //::SireMM::IntraFF::enableReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*enableReproducibleCalculation_function_type)( ) ;
enableReproducibleCalculation_function_type enableReproducibleCalculation_function_value( &::SireMM::IntraFF::enableReproducibleCalculation );
IntraFF_exposer.def(
"enableReproducibleCalculation"
, enableReproducibleCalculation_function_value
, "Turn on an energy summing algorithm that guarantees the same energy\nregardless of whether a single core or multicore calculation is being\nperformed (i.e. rounding errors in both cases will be identical)" );
}
{ //::SireMM::IntraFF::mustNowRecalculateFromScratch
typedef void ( ::SireMM::IntraFF::*mustNowRecalculateFromScratch_function_type)( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::IntraFF::mustNowRecalculateFromScratch );
IntraFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value
, "Signal that this forcefield must now be recalculated from scratch" );
}
{ //::SireMM::IntraFF::nCLJFunctions
typedef int ( ::SireMM::IntraFF::*nCLJFunctions_function_type)( ) const;
nCLJFunctions_function_type nCLJFunctions_function_value( &::SireMM::IntraFF::nCLJFunctions );
IntraFF_exposer.def(
"nCLJFunctions"
, nCLJFunctions_function_value
, "Return the number of CLJ functions in this forcefield. There should always\nbe at least one" );
}
{ //::SireMM::IntraFF::needsAccepting
typedef bool ( ::SireMM::IntraFF::*needsAccepting_function_type)( ) const;
needsAccepting_function_type needsAccepting_function_value( &::SireMM::IntraFF::needsAccepting );
IntraFF_exposer.def(
"needsAccepting"
, needsAccepting_function_value
, "Return whether or not this forcefield is using a temporary workspace that\nneeds to be accepted" );
}
IntraFF_exposer.def( bp::self != bp::self );
{ //::SireMM::IntraFF::operator=
typedef ::SireMM::IntraFF & ( ::SireMM::IntraFF::*assign_function_type)( ::SireMM::IntraFF const & ) ;
assign_function_type assign_function_value( &::SireMM::IntraFF::operator= );
IntraFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
IntraFF_exposer.def( bp::self == bp::self );
{ //::SireMM::IntraFF::properties
typedef ::SireBase::Properties const & ( ::SireMM::IntraFF::*properties_function_type)( ) const;
properties_function_type properties_function_value( &::SireMM::IntraFF::properties );
IntraFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "Return all of the properties of this function" );
}
{ //::SireMM::IntraFF::property
typedef ::SireBase::Property const & ( ::SireMM::IntraFF::*property_function_type)( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::IntraFF::property );
IntraFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>()
, "Return the value of the forcefield property with name name" );
}
{ //::SireMM::IntraFF::removeAllCLJFunctions
typedef void ( ::SireMM::IntraFF::*removeAllCLJFunctions_function_type)( ) ;
removeAllCLJFunctions_function_type removeAllCLJFunctions_function_value( &::SireMM::IntraFF::removeAllCLJFunctions );
IntraFF_exposer.def(
"removeAllCLJFunctions"
, removeAllCLJFunctions_function_value
, "Function to remove all of the CLJFunctions (except for the default function)" );
}
{ //::SireMM::IntraFF::removeCLJFunctionAt
typedef void ( ::SireMM::IntraFF::*removeCLJFunctionAt_function_type)( ::QString ) ;
removeCLJFunctionAt_function_type removeCLJFunctionAt_function_value( &::SireMM::IntraFF::removeCLJFunctionAt );
IntraFF_exposer.def(
"removeCLJFunctionAt"
, removeCLJFunctionAt_function_value
, ( bp::arg("key") )
, "Remove the CLJ function with key key - note that you cannot remove\nthe default CLJ function" );
}
{ //::SireMM::IntraFF::setCLJFunction
typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type)( ::SireMM::CLJIntraFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction );
IntraFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("cljfunc") )
, "Function used to set the CLJIntraFunction used to calculate\nthe intramolecular energy" );
}
{ //::SireMM::IntraFF::setCLJFunction
typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type)( ::QString,::SireMM::CLJIntraFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction );
IntraFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("key"), bp::arg("cljfunc") )
, "Set the CLJFunction with key key equal to cljfunc" );
}
{ //::SireMM::IntraFF::setProperty
typedef bool ( ::SireMM::IntraFF::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::IntraFF::setProperty );
IntraFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") )
, "Set the forcefield property called name to the value property. Note that\nthis only affects the default CLJFunction. Additional functions must\nbe configured before adding them to the forcefield" );
}
{ //::SireMM::IntraFF::setUseParallelCalculation
typedef void ( ::SireMM::IntraFF::*setUseParallelCalculation_function_type)( bool ) ;
setUseParallelCalculation_function_type setUseParallelCalculation_function_value( &::SireMM::IntraFF::setUseParallelCalculation );
IntraFF_exposer.def(
"setUseParallelCalculation"
, setUseParallelCalculation_function_value
, ( bp::arg("on") )
, "Set whether or not to use a multicore parallel algorithm\nto calculate the energy" );
}
{ //::SireMM::IntraFF::setUseReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*setUseReproducibleCalculation_function_type)( bool ) ;
setUseReproducibleCalculation_function_type setUseReproducibleCalculation_function_value( &::SireMM::IntraFF::setUseReproducibleCalculation );
IntraFF_exposer.def(
"setUseReproducibleCalculation"
, setUseReproducibleCalculation_function_value
, ( bp::arg("on") )
, "Switch on or off use of an energy summing algorithm that guarantees the\nsame energy regardless of whether a single core or multicore calculation\nis being performed" );
}
{ //::SireMM::IntraFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::IntraFF::typeName );
IntraFF_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
{ //::SireMM::IntraFF::usesParallelCalculation
typedef bool ( ::SireMM::IntraFF::*usesParallelCalculation_function_type)( ) const;
usesParallelCalculation_function_type usesParallelCalculation_function_value( &::SireMM::IntraFF::usesParallelCalculation );
IntraFF_exposer.def(
"usesParallelCalculation"
, usesParallelCalculation_function_value
, "Return whether or not a parallel algorithm is used to calculate energies" );
}
{ //::SireMM::IntraFF::usesReproducibleCalculation
typedef bool ( ::SireMM::IntraFF::*usesReproducibleCalculation_function_type)( ) const;
usesReproducibleCalculation_function_type usesReproducibleCalculation_function_value( &::SireMM::IntraFF::usesReproducibleCalculation );
IntraFF_exposer.def(
"usesReproducibleCalculation"
, usesReproducibleCalculation_function_value
, "Return whether or not a reproducible energy summing algorithm is being\nused to accumulate the energies" );
}
{ //::SireMM::IntraFF::what
typedef char const * ( ::SireMM::IntraFF::*what_function_type)( ) const;
what_function_type what_function_value( &::SireMM::IntraFF::what );
IntraFF_exposer.def(
"what"
, what_function_value
, "" );
}
IntraFF_exposer.staticmethod( "typeName" );
IntraFF_exposer.def( "__copy__", &__copy__);
IntraFF_exposer.def( "__deepcopy__", &__copy__);
IntraFF_exposer.def( "clone", &__copy__);
IntraFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::IntraFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
IntraFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::IntraFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
IntraFF_exposer.def( "__str__", &__str__< ::SireMM::IntraFF > );
IntraFF_exposer.def( "__repr__", &__str__< ::SireMM::IntraFF > );
IntraFF_exposer.def( "__len__", &__len_count< ::SireMM::IntraFF > );
}
}
void register_IntraFF_class(){
{ //::SireMM::IntraFF
typedef bp::class_< SireMM::IntraFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > IntraFF_exposer_t;
IntraFF_exposer_t IntraFF_exposer = IntraFF_exposer_t( "IntraFF", bp::init< >() );
bp::scope IntraFF_scope( IntraFF_exposer );
IntraFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
IntraFF_exposer.def( bp::init< SireMM::IntraFF const & >(( bp::arg("other") )) );
{ //::SireMM::IntraFF::accept
typedef void ( ::SireMM::IntraFF::*accept_function_type )( ) ;
accept_function_type accept_function_value( &::SireMM::IntraFF::accept );
IntraFF_exposer.def(
"accept"
, accept_function_value );
}
{ //::SireMM::IntraFF::cljFunction
typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type )( ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction );
IntraFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMM::IntraFF::cljFunction
typedef ::SireMM::CLJIntraFunction const & ( ::SireMM::IntraFF::*cljFunction_function_type )( ::QString ) const;
cljFunction_function_type cljFunction_function_value( &::SireMM::IntraFF::cljFunction );
IntraFF_exposer.def(
"cljFunction"
, cljFunction_function_value
, ( bp::arg("key") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMM::IntraFF::cljFunctionKeys
typedef ::QStringList ( ::SireMM::IntraFF::*cljFunctionKeys_function_type )( ) const;
cljFunctionKeys_function_type cljFunctionKeys_function_value( &::SireMM::IntraFF::cljFunctionKeys );
IntraFF_exposer.def(
"cljFunctionKeys"
, cljFunctionKeys_function_value );
}
{ //::SireMM::IntraFF::cljFunctions
typedef ::QHash< QString, SireBase::PropPtr< SireMM::CLJFunction > > ( ::SireMM::IntraFF::*cljFunctions_function_type )( ) const;
cljFunctions_function_type cljFunctions_function_value( &::SireMM::IntraFF::cljFunctions );
IntraFF_exposer.def(
"cljFunctions"
, cljFunctions_function_value );
}
{ //::SireMM::IntraFF::components
typedef ::SireMM::MultiCLJComponent const & ( ::SireMM::IntraFF::*components_function_type )( ) const;
components_function_type components_function_value( &::SireMM::IntraFF::components );
IntraFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::IntraFF::containsProperty
typedef bool ( ::SireMM::IntraFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::IntraFF::containsProperty );
IntraFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::SireMM::IntraFF::disableParallelCalculation
typedef void ( ::SireMM::IntraFF::*disableParallelCalculation_function_type )( ) ;
disableParallelCalculation_function_type disableParallelCalculation_function_value( &::SireMM::IntraFF::disableParallelCalculation );
IntraFF_exposer.def(
"disableParallelCalculation"
, disableParallelCalculation_function_value );
}
{ //::SireMM::IntraFF::disableReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*disableReproducibleCalculation_function_type )( ) ;
disableReproducibleCalculation_function_type disableReproducibleCalculation_function_value( &::SireMM::IntraFF::disableReproducibleCalculation );
IntraFF_exposer.def(
"disableReproducibleCalculation"
, disableReproducibleCalculation_function_value );
}
{ //::SireMM::IntraFF::enableParallelCalculation
typedef void ( ::SireMM::IntraFF::*enableParallelCalculation_function_type )( ) ;
enableParallelCalculation_function_type enableParallelCalculation_function_value( &::SireMM::IntraFF::enableParallelCalculation );
IntraFF_exposer.def(
"enableParallelCalculation"
, enableParallelCalculation_function_value );
}
{ //::SireMM::IntraFF::enableReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*enableReproducibleCalculation_function_type )( ) ;
enableReproducibleCalculation_function_type enableReproducibleCalculation_function_value( &::SireMM::IntraFF::enableReproducibleCalculation );
IntraFF_exposer.def(
"enableReproducibleCalculation"
, enableReproducibleCalculation_function_value );
}
{ //::SireMM::IntraFF::mustNowRecalculateFromScratch
typedef void ( ::SireMM::IntraFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::IntraFF::mustNowRecalculateFromScratch );
IntraFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
{ //::SireMM::IntraFF::nCLJFunctions
typedef int ( ::SireMM::IntraFF::*nCLJFunctions_function_type )( ) const;
nCLJFunctions_function_type nCLJFunctions_function_value( &::SireMM::IntraFF::nCLJFunctions );
IntraFF_exposer.def(
"nCLJFunctions"
, nCLJFunctions_function_value );
}
{ //::SireMM::IntraFF::needsAccepting
typedef bool ( ::SireMM::IntraFF::*needsAccepting_function_type )( ) const;
needsAccepting_function_type needsAccepting_function_value( &::SireMM::IntraFF::needsAccepting );
IntraFF_exposer.def(
"needsAccepting"
, needsAccepting_function_value );
}
IntraFF_exposer.def( bp::self != bp::self );
{ //::SireMM::IntraFF::operator=
typedef ::SireMM::IntraFF & ( ::SireMM::IntraFF::*assign_function_type )( ::SireMM::IntraFF const & ) ;
assign_function_type assign_function_value( &::SireMM::IntraFF::operator= );
IntraFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
IntraFF_exposer.def( bp::self == bp::self );
{ //::SireMM::IntraFF::properties
typedef ::SireBase::Properties const & ( ::SireMM::IntraFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::SireMM::IntraFF::properties );
IntraFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMM::IntraFF::property
typedef ::SireBase::Property const & ( ::SireMM::IntraFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::IntraFF::property );
IntraFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::IntraFF::removeAllCLJFunctions
typedef void ( ::SireMM::IntraFF::*removeAllCLJFunctions_function_type )( ) ;
removeAllCLJFunctions_function_type removeAllCLJFunctions_function_value( &::SireMM::IntraFF::removeAllCLJFunctions );
IntraFF_exposer.def(
"removeAllCLJFunctions"
, removeAllCLJFunctions_function_value );
}
{ //::SireMM::IntraFF::removeCLJFunctionAt
typedef void ( ::SireMM::IntraFF::*removeCLJFunctionAt_function_type )( ::QString ) ;
removeCLJFunctionAt_function_type removeCLJFunctionAt_function_value( &::SireMM::IntraFF::removeCLJFunctionAt );
IntraFF_exposer.def(
"removeCLJFunctionAt"
, removeCLJFunctionAt_function_value
, ( bp::arg("key") ) );
}
{ //::SireMM::IntraFF::setCLJFunction
typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type )( ::SireMM::CLJIntraFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction );
IntraFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("cljfunc") ) );
}
{ //::SireMM::IntraFF::setCLJFunction
typedef void ( ::SireMM::IntraFF::*setCLJFunction_function_type )( ::QString,::SireMM::CLJIntraFunction const & ) ;
setCLJFunction_function_type setCLJFunction_function_value( &::SireMM::IntraFF::setCLJFunction );
IntraFF_exposer.def(
"setCLJFunction"
, setCLJFunction_function_value
, ( bp::arg("key"), bp::arg("cljfunc") ) );
}
{ //::SireMM::IntraFF::setProperty
typedef bool ( ::SireMM::IntraFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::IntraFF::setProperty );
IntraFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::SireMM::IntraFF::setUseParallelCalculation
typedef void ( ::SireMM::IntraFF::*setUseParallelCalculation_function_type )( bool ) ;
setUseParallelCalculation_function_type setUseParallelCalculation_function_value( &::SireMM::IntraFF::setUseParallelCalculation );
IntraFF_exposer.def(
"setUseParallelCalculation"
, setUseParallelCalculation_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::IntraFF::setUseReproducibleCalculation
typedef void ( ::SireMM::IntraFF::*setUseReproducibleCalculation_function_type )( bool ) ;
setUseReproducibleCalculation_function_type setUseReproducibleCalculation_function_value( &::SireMM::IntraFF::setUseReproducibleCalculation );
IntraFF_exposer.def(
"setUseReproducibleCalculation"
, setUseReproducibleCalculation_function_value
, ( bp::arg("on") ) );
}
{ //::SireMM::IntraFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::IntraFF::typeName );
IntraFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireMM::IntraFF::usesParallelCalculation
typedef bool ( ::SireMM::IntraFF::*usesParallelCalculation_function_type )( ) const;
usesParallelCalculation_function_type usesParallelCalculation_function_value( &::SireMM::IntraFF::usesParallelCalculation );
IntraFF_exposer.def(
"usesParallelCalculation"
, usesParallelCalculation_function_value );
}
{ //::SireMM::IntraFF::usesReproducibleCalculation
typedef bool ( ::SireMM::IntraFF::*usesReproducibleCalculation_function_type )( ) const;
usesReproducibleCalculation_function_type usesReproducibleCalculation_function_value( &::SireMM::IntraFF::usesReproducibleCalculation );
IntraFF_exposer.def(
"usesReproducibleCalculation"
, usesReproducibleCalculation_function_value );
}
{ //::SireMM::IntraFF::what
typedef char const * ( ::SireMM::IntraFF::*what_function_type )( ) const;
what_function_type what_function_value( &::SireMM::IntraFF::what );
IntraFF_exposer.def(
"what"
, what_function_value );
}
IntraFF_exposer.staticmethod( "typeName" );
IntraFF_exposer.def( "__copy__", &__copy__);
IntraFF_exposer.def( "__deepcopy__", &__copy__);
IntraFF_exposer.def( "clone", &__copy__);
IntraFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::IntraFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
IntraFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::IntraFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
IntraFF_exposer.def( "__str__", &__str__< ::SireMM::IntraFF > );
IntraFF_exposer.def( "__repr__", &__str__< ::SireMM::IntraFF > );
IntraFF_exposer.def( "__len__", &__len_count< ::SireMM::IntraFF > );
}
}
