void register_RestraintFF_class(){
{ //::SireMM::RestraintFF
typedef bp::class_< SireMM::RestraintFF, bp::bases< SireFF::FF3D, SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > RestraintFF_exposer_t;
RestraintFF_exposer_t RestraintFF_exposer = RestraintFF_exposer_t( "RestraintFF", bp::init< >() );
bp::scope RestraintFF_scope( RestraintFF_exposer );
RestraintFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
RestraintFF_exposer.def( bp::init< SireMM::RestraintFF const & >(( bp::arg("other") )) );
{ //::SireMM::RestraintFF::add
typedef bool ( ::SireMM::RestraintFF::*add_function_type )( ::SireMM::Restraint3D const & ) ;
add_function_type add_function_value( &::SireMM::RestraintFF::add );
RestraintFF_exposer.def(
"add"
, add_function_value
, ( bp::arg("restraint") ) );
}
{ //::SireMM::RestraintFF::builtinSymbols
typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*builtinSymbols_function_type )( ) const;
builtinSymbols_function_type builtinSymbols_function_value( &::SireMM::RestraintFF::builtinSymbols );
RestraintFF_exposer.def(
"builtinSymbols"
, builtinSymbols_function_value );
}
{ //::SireMM::RestraintFF::components
typedef ::SireMM::RestraintComponent const & ( ::SireMM::RestraintFF::*components_function_type )( ) const;
components_function_type components_function_value( &::SireMM::RestraintFF::components );
RestraintFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::RestraintFF::contains
typedef bool ( ::SireMM::RestraintFF::*contains_function_type )( ::SireMM::Restraint3D const & ) const;
contains_function_type contains_function_value( &::SireMM::RestraintFF::contains );
RestraintFF_exposer.def(
"contains"
, contains_function_value
, ( bp::arg("restraint") ) );
}
{ //::SireMM::RestraintFF::containsProperty
typedef bool ( ::SireMM::RestraintFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireMM::RestraintFF::containsProperty );
RestraintFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::SireMM::RestraintFF::differentiate
typedef ::SireMM::RestraintFF ( ::SireMM::RestraintFF::*differentiate_function_type )( ::SireCAS::Symbol const & ) const;
differentiate_function_type differentiate_function_value( &::SireMM::RestraintFF::differentiate );
RestraintFF_exposer.def(
"differentiate"
, differentiate_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireMM::RestraintFF::field
typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,double ) ;
field_function_type field_function_value( &::SireMM::RestraintFF::field );
RestraintFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("scale_field")=1 ) );
}
{ //::SireMM::RestraintFF::field
typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,double ) ;
field_function_type field_function_value( &::SireMM::RestraintFF::field );
RestraintFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("scale_field")=1 ) );
}
{ //::SireMM::RestraintFF::field
typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::SireMM::RestraintFF::field );
RestraintFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::SireMM::RestraintFF::field
typedef void ( ::SireMM::RestraintFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::SireMM::RestraintFF::field );
RestraintFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::SireMM::RestraintFF::force
typedef void ( ::SireMM::RestraintFF::*force_function_type )( ::SireFF::ForceTable &,double ) ;
force_function_type force_function_value( &::SireMM::RestraintFF::force );
RestraintFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) );
}
{ //::SireMM::RestraintFF::force
typedef void ( ::SireMM::RestraintFF::*force_function_type )( ::SireFF::ForceTable &,::SireCAS::Symbol const &,double ) ;
force_function_type force_function_value( &::SireMM::RestraintFF::force );
RestraintFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("symbol"), bp::arg("scale_force")=1 ) );
}
{ //::SireMM::RestraintFF::getValue
typedef double ( ::SireMM::RestraintFF::*getValue_function_type )( ::SireCAS::Symbol const & ) const;
getValue_function_type getValue_function_value( &::SireMM::RestraintFF::getValue );
RestraintFF_exposer.def(
"getValue"
, getValue_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireMM::RestraintFF::hasValue
typedef bool ( ::SireMM::RestraintFF::*hasValue_function_type )( ::SireCAS::Symbol const & ) const;
hasValue_function_type hasValue_function_value( &::SireMM::RestraintFF::hasValue );
RestraintFF_exposer.def(
"hasValue"
, hasValue_function_value
, ( bp::arg("symbol") ) );
}
{ //::SireMM::RestraintFF::mustNowRecalculateFromScratch
typedef void ( ::SireMM::RestraintFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireMM::RestraintFF::mustNowRecalculateFromScratch );
RestraintFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
{ //::SireMM::RestraintFF::nRestraints
typedef int ( ::SireMM::RestraintFF::*nRestraints_function_type )( ) const;
nRestraints_function_type nRestraints_function_value( &::SireMM::RestraintFF::nRestraints );
RestraintFF_exposer.def(
"nRestraints"
, nRestraints_function_value );
}
RestraintFF_exposer.def( bp::self != bp::self );
{ //::SireMM::RestraintFF::operator=
typedef ::SireMM::RestraintFF & ( ::SireMM::RestraintFF::*assign_function_type )( ::SireMM::RestraintFF const & ) ;
assign_function_type assign_function_value( &::SireMM::RestraintFF::operator= );
RestraintFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
RestraintFF_exposer.def( bp::self == bp::self );
{ //::SireMM::RestraintFF::potential
typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,double ) ;
potential_function_type potential_function_value( &::SireMM::RestraintFF::potential );
RestraintFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("scale_potential")=1 ) );
}
{ //::SireMM::RestraintFF::potential
typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,double ) ;
potential_function_type potential_function_value( &::SireMM::RestraintFF::potential );
RestraintFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("scale_potential")=1 ) );
}
{ //::SireMM::RestraintFF::potential
typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::SireMM::RestraintFF::potential );
RestraintFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::SireMM::RestraintFF::potential
typedef void ( ::SireMM::RestraintFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::SireMM::RestraintFF::potential );
RestraintFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::SireMM::RestraintFF::properties
typedef ::SireBase::Properties const & ( ::SireMM::RestraintFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::SireMM::RestraintFF::properties );
RestraintFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireMM::RestraintFF::property
typedef ::SireBase::Property const & ( ::SireMM::RestraintFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::SireMM::RestraintFF::property );
RestraintFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::RestraintFF::remove
typedef bool ( ::SireMM::RestraintFF::*remove_function_type )( ::SireMM::Restraint3D const & ) ;
remove_function_type remove_function_value( &::SireMM::RestraintFF::remove );
RestraintFF_exposer.def(
"remove"
, remove_function_value
, ( bp::arg("restraint") ) );
}
{ //::SireMM::RestraintFF::removeRestraintAt
typedef void ( ::SireMM::RestraintFF::*removeRestraintAt_function_type )( int ) ;
removeRestraintAt_function_type removeRestraintAt_function_value( &::SireMM::RestraintFF::removeRestraintAt );
RestraintFF_exposer.def(
"removeRestraintAt"
, removeRestraintAt_function_value
, ( bp::arg("i") ) );
}
{ //::SireMM::RestraintFF::restraintAt
typedef ::SireMM::Restraint3D const & ( ::SireMM::RestraintFF::*restraintAt_function_type )( int ) const;
restraintAt_function_type restraintAt_function_value( &::SireMM::RestraintFF::restraintAt );
RestraintFF_exposer.def(
"restraintAt"
, restraintAt_function_value
, ( bp::arg("i") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::RestraintFF::restraints
typedef ::QVector< SireBase::PropPtr< SireMM::Restraint3D > > ( ::SireMM::RestraintFF::*restraints_function_type )( ) const;
restraints_function_type restraints_function_value( &::SireMM::RestraintFF::restraints );
RestraintFF_exposer.def(
"restraints"
, restraints_function_value );
}
{ //::SireMM::RestraintFF::setProperty
typedef bool ( ::SireMM::RestraintFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireMM::RestraintFF::setProperty );
RestraintFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::SireMM::RestraintFF::setSpace
typedef bool ( ::SireMM::RestraintFF::*setSpace_function_type )( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::SireMM::RestraintFF::setSpace );
RestraintFF_exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("space") ) );
}
{ //::SireMM::RestraintFF::setValue
typedef bool ( ::SireMM::RestraintFF::*setValue_function_type )( ::SireCAS::Symbol const &,double ) ;
setValue_function_type setValue_function_value( &::SireMM::RestraintFF::setValue );
RestraintFF_exposer.def(
"setValue"
, setValue_function_value
, ( bp::arg("symbol"), bp::arg("value") ) );
}
{ //::SireMM::RestraintFF::space
typedef ::SireVol::Space const & ( ::SireMM::RestraintFF::*space_function_type )( ) const;
space_function_type space_function_value( &::SireMM::RestraintFF::space );
RestraintFF_exposer.def(
"space"
, space_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireMM::RestraintFF::symbols
typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*symbols_function_type )( ) const;
symbols_function_type symbols_function_value( &::SireMM::RestraintFF::symbols );
RestraintFF_exposer.def(
"symbols"
, symbols_function_value );
}
{ //::SireMM::RestraintFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMM::RestraintFF::typeName );
RestraintFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireMM::RestraintFF::userSymbols
typedef ::SireCAS::Symbols ( ::SireMM::RestraintFF::*userSymbols_function_type )( ) const;
userSymbols_function_type userSymbols_function_value( &::SireMM::RestraintFF::userSymbols );
RestraintFF_exposer.def(
"userSymbols"
, userSymbols_function_value );
}
{ //::SireMM::RestraintFF::userValues
typedef ::SireCAS::Values ( ::SireMM::RestraintFF::*userValues_function_type )( ) const;
userValues_function_type userValues_function_value( &::SireMM::RestraintFF::userValues );
RestraintFF_exposer.def(
"userValues"
, userValues_function_value );
}
RestraintFF_exposer.staticmethod( "typeName" );
RestraintFF_exposer.def( "__copy__", &__copy__);
RestraintFF_exposer.def( "__deepcopy__", &__copy__);
RestraintFF_exposer.def( "clone", &__copy__);
RestraintFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMM::RestraintFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
RestraintFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMM::RestraintFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
RestraintFF_exposer.def( "__str__", &__str__< ::SireMM::RestraintFF > );
RestraintFF_exposer.def( "__repr__", &__str__< ::SireMM::RestraintFF > );
RestraintFF_exposer.def( "__len__", &__len_count< ::SireMM::RestraintFF > );
}
}
void register_QMFF_class(){
{ //::Squire::QMFF
typedef bp::class_< Squire::QMFF, bp::bases< SireFF::FF3D, SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > QMFF_exposer_t;
QMFF_exposer_t QMFF_exposer = QMFF_exposer_t( "QMFF", bp::init< >() );
bp::scope QMFF_scope( QMFF_exposer );
QMFF_exposer.def( bp::init< QString const & >(( bp::arg("name") )) );
QMFF_exposer.def( bp::init< Squire::QMFF const & >(( bp::arg("other") )) );
{ //::Squire::QMFF::components
typedef ::Squire::QMComponent const & ( ::Squire::QMFF::*components_function_type )( ) const;
components_function_type components_function_value( &::Squire::QMFF::components );
QMFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::containsProperty
typedef bool ( ::Squire::QMFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::Squire::QMFF::containsProperty );
QMFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::Squire::QMFF::energy
typedef void ( ::Squire::QMFF::*energy_function_type )( ::SireFF::EnergyTable &,double ) ;
energy_function_type energy_function_value( &::Squire::QMFF::energy );
QMFF_exposer.def(
"energy"
, energy_function_value
, ( bp::arg("energytable"), bp::arg("scale_energy")=1 ) );
}
{ //::Squire::QMFF::energy
typedef void ( ::Squire::QMFF::*energy_function_type )( ::SireFF::EnergyTable &,::SireCAS::Symbol const &,double ) ;
energy_function_type energy_function_value( &::Squire::QMFF::energy );
QMFF_exposer.def(
"energy"
, energy_function_value
, ( bp::arg("energytable"), bp::arg("symbol"), bp::arg("scale_energy")=1 ) );
}
{ //::Squire::QMFF::energyCommandFile
typedef ::QString ( ::Squire::QMFF::*energyCommandFile_function_type )( ) const;
energyCommandFile_function_type energyCommandFile_function_value( &::Squire::QMFF::energyCommandFile );
QMFF_exposer.def(
"energyCommandFile"
, energyCommandFile_function_value );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::field
typedef void ( ::Squire::QMFF::*field_function_type )( ::SireFF::FieldTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
field_function_type field_function_value( &::Squire::QMFF::field );
QMFF_exposer.def(
"field"
, field_function_value
, ( bp::arg("fieldtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_field")=1 ) );
}
{ //::Squire::QMFF::fieldCommandFile
typedef ::QString ( ::Squire::QMFF::*fieldCommandFile_function_type )( ::SireFF::FieldTable const & ) const;
fieldCommandFile_function_type fieldCommandFile_function_value( &::Squire::QMFF::fieldCommandFile );
QMFF_exposer.def(
"fieldCommandFile"
, fieldCommandFile_function_value
, ( bp::arg("fieldtable") ) );
}
{ //::Squire::QMFF::fieldCommandFile
typedef ::QString ( ::Squire::QMFF::*fieldCommandFile_function_type )( ::SireFF::FieldTable const &,::SireFF::Probe const & ) const;
fieldCommandFile_function_type fieldCommandFile_function_value( &::Squire::QMFF::fieldCommandFile );
QMFF_exposer.def(
"fieldCommandFile"
, fieldCommandFile_function_value
, ( bp::arg("fieldtable"), bp::arg("probe") ) );
}
{ //::Squire::QMFF::force
typedef void ( ::Squire::QMFF::*force_function_type )( ::SireFF::ForceTable &,double ) ;
force_function_type force_function_value( &::Squire::QMFF::force );
QMFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("scale_force")=1 ) );
}
{ //::Squire::QMFF::force
typedef void ( ::Squire::QMFF::*force_function_type )( ::SireFF::ForceTable &,::SireCAS::Symbol const &,double ) ;
force_function_type force_function_value( &::Squire::QMFF::force );
QMFF_exposer.def(
"force"
, force_function_value
, ( bp::arg("forcetable"), bp::arg("symbol"), bp::arg("scale_force")=1 ) );
}
{ //::Squire::QMFF::forceCommandFile
typedef ::QString ( ::Squire::QMFF::*forceCommandFile_function_type )( ::SireFF::ForceTable const & ) const;
forceCommandFile_function_type forceCommandFile_function_value( &::Squire::QMFF::forceCommandFile );
QMFF_exposer.def(
"forceCommandFile"
, forceCommandFile_function_value
, ( bp::arg("forcetable") ) );
}
{ //::Squire::QMFF::mustNowRecalculateFromScratch
typedef void ( ::Squire::QMFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::Squire::QMFF::mustNowRecalculateFromScratch );
QMFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
QMFF_exposer.def( bp::self != bp::self );
{ //::Squire::QMFF::operator=
typedef ::Squire::QMFF & ( ::Squire::QMFF::*assign_function_type )( ::Squire::QMFF const & ) ;
assign_function_type assign_function_value( &::Squire::QMFF::operator= );
QMFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
QMFF_exposer.def( bp::self == bp::self );
{ //::Squire::QMFF::parameters
typedef ::SireFF::detail::AtomicParameters3D< SireMol::Element > ( ::Squire::QMFF::*parameters_function_type )( ) const;
parameters_function_type parameters_function_value( &::Squire::QMFF::parameters );
QMFF_exposer.def(
"parameters"
, parameters_function_value );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potential
typedef void ( ::Squire::QMFF::*potential_function_type )( ::SireFF::PotentialTable &,::SireCAS::Symbol const &,::SireFF::Probe const &,double ) ;
potential_function_type potential_function_value( &::Squire::QMFF::potential );
QMFF_exposer.def(
"potential"
, potential_function_value
, ( bp::arg("potentialtable"), bp::arg("component"), bp::arg("probe"), bp::arg("scale_potential")=1 ) );
}
{ //::Squire::QMFF::potentialCommandFile
typedef ::QString ( ::Squire::QMFF::*potentialCommandFile_function_type )( ::SireFF::PotentialTable const & ) const;
potentialCommandFile_function_type potentialCommandFile_function_value( &::Squire::QMFF::potentialCommandFile );
QMFF_exposer.def(
"potentialCommandFile"
, potentialCommandFile_function_value
, ( bp::arg("pottable") ) );
}
{ //::Squire::QMFF::potentialCommandFile
typedef ::QString ( ::Squire::QMFF::*potentialCommandFile_function_type )( ::SireFF::PotentialTable const &,::SireFF::Probe const & ) const;
potentialCommandFile_function_type potentialCommandFile_function_value( &::Squire::QMFF::potentialCommandFile );
QMFF_exposer.def(
"potentialCommandFile"
, potentialCommandFile_function_value
, ( bp::arg("pottable"), bp::arg("probe") ) );
}
{ //::Squire::QMFF::properties
typedef ::SireBase::Properties const & ( ::Squire::QMFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::Squire::QMFF::properties );
QMFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::Squire::QMFF::property
typedef ::SireBase::Property const & ( ::Squire::QMFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::Squire::QMFF::property );
QMFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::quantumProgram
typedef ::Squire::QMProgram const & ( ::Squire::QMFF::*quantumProgram_function_type )( ) const;
quantumProgram_function_type quantumProgram_function_value( &::Squire::QMFF::quantumProgram );
QMFF_exposer.def(
"quantumProgram"
, quantumProgram_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::setProperty
typedef bool ( ::Squire::QMFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::Squire::QMFF::setProperty );
QMFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::Squire::QMFF::setQuantumProgram
typedef bool ( ::Squire::QMFF::*setQuantumProgram_function_type )( ::Squire::QMProgram const & ) ;
setQuantumProgram_function_type setQuantumProgram_function_value( &::Squire::QMFF::setQuantumProgram );
QMFF_exposer.def(
"setQuantumProgram"
, setQuantumProgram_function_value
, ( bp::arg("qmprog") ) );
}
{ //::Squire::QMFF::setSpace
typedef bool ( ::Squire::QMFF::*setSpace_function_type )( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::Squire::QMFF::setSpace );
QMFF_exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("space") ) );
}
{ //::Squire::QMFF::setZeroEnergy
typedef bool ( ::Squire::QMFF::*setZeroEnergy_function_type )( ::SireUnits::Dimension::MolarEnergy ) ;
setZeroEnergy_function_type setZeroEnergy_function_value( &::Squire::QMFF::setZeroEnergy );
QMFF_exposer.def(
"setZeroEnergy"
, setZeroEnergy_function_value
, ( bp::arg("zero_energy") ) );
}
{ //::Squire::QMFF::space
typedef ::SireVol::Space const & ( ::Squire::QMFF::*space_function_type )( ) const;
space_function_type space_function_value( &::Squire::QMFF::space );
QMFF_exposer.def(
"space"
, space_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::Squire::QMFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::Squire::QMFF::typeName );
QMFF_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::Squire::QMFF::what
typedef char const * ( ::Squire::QMFF::*what_function_type )( ) const;
what_function_type what_function_value( &::Squire::QMFF::what );
QMFF_exposer.def(
"what"
, what_function_value );
}
{ //::Squire::QMFF::zeroEnergy
typedef ::SireUnits::Dimension::MolarEnergy ( ::Squire::QMFF::*zeroEnergy_function_type )( ) const;
zeroEnergy_function_type zeroEnergy_function_value( &::Squire::QMFF::zeroEnergy );
QMFF_exposer.def(
"zeroEnergy"
, zeroEnergy_function_value );
}
QMFF_exposer.staticmethod( "typeName" );
QMFF_exposer.def( "__copy__", &__copy__);
QMFF_exposer.def( "__deepcopy__", &__copy__);
QMFF_exposer.def( "clone", &__copy__);
QMFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::Squire::QMFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
QMFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::Squire::QMFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
QMFF_exposer.def( "__str__", &__str__< ::Squire::QMFF > );
QMFF_exposer.def( "__repr__", &__str__< ::Squire::QMFF > );
QMFF_exposer.def( "__len__", &__len_count< ::Squire::QMFF > );
}
}
void register_InterGroupCLJFFBase_class(){
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >
typedef bp::class_< SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >, bp::bases< SireMM::CLJPotentialInterface<SireMM::InterCLJPotential>, SireFF::G2FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > InterGroupCLJFFBase_exposer_t;
InterGroupCLJFFBase_exposer_t InterGroupCLJFFBase_exposer = InterGroupCLJFFBase_exposer_t( "InterGroupCLJFFBase", "", bp::init< >("") );
bp::scope InterGroupCLJFFBase_scope( InterGroupCLJFFBase_exposer );
InterGroupCLJFFBase_exposer.def( bp::init< QString const & >(( bp::arg("name") ), "") );
InterGroupCLJFFBase_exposer.def( bp::init< SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > const & >(( bp::arg("other") ), "") );
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::components
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::Components const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*components_function_type)( ) const;
components_function_type components_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::components );
InterGroupCLJFFBase_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::containsProperty
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef bool ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*containsProperty_function_type)( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::containsProperty );
InterGroupCLJFFBase_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") )
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::mustNowRecalculateFromScratch
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef void ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*mustNowRecalculateFromScratch_function_type)( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::mustNowRecalculateFromScratch );
InterGroupCLJFFBase_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value
, "" );
}
InterGroupCLJFFBase_exposer.def( bp::self != bp::self );
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::operator=
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*assign_function_type)( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > const & ) ;
assign_function_type assign_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::operator= );
InterGroupCLJFFBase_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
InterGroupCLJFFBase_exposer.def( bp::self == bp::self );
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::properties
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef ::SireBase::Properties const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*properties_function_type)( ) const;
properties_function_type properties_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::properties );
InterGroupCLJFFBase_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::property
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef ::SireBase::Property const & ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*property_function_type)( ::QString const & ) const;
property_function_type property_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::property );
InterGroupCLJFFBase_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>()
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::setProperty
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef bool ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*setProperty_function_type)( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::setProperty );
InterGroupCLJFFBase_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") )
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::typeName
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::typeName );
InterGroupCLJFFBase_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
{ //::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::what
typedef SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > > exported_class_t;
typedef char const * ( ::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::*what_function_type)( ) const;
what_function_type what_function_value( &::SireFF::Inter2B2GFF< SireMM::CLJPotentialInterface< SireMM::InterCLJPotential > >::what );
InterGroupCLJFFBase_exposer.def(
"what"
, what_function_value
, "" );
}
InterGroupCLJFFBase_exposer.staticmethod( "typeName" );
InterGroupCLJFFBase_exposer.def( "__copy__", &__copy__);
InterGroupCLJFFBase_exposer.def( "__deepcopy__", &__copy__);
InterGroupCLJFFBase_exposer.def( "clone", &__copy__);
InterGroupCLJFFBase_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
InterGroupCLJFFBase_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
InterGroupCLJFFBase_exposer.def( "__str__", &__str__< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > );
InterGroupCLJFFBase_exposer.def( "__repr__", &__str__< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > );
InterGroupCLJFFBase_exposer.def( "__len__", &__len_count< ::SireFF::Inter2B2GFF<SireMM::CLJPotentialInterface<SireMM::InterCLJPotential> > > );
}
}
void register_PolariseChargesFF_class(){
{ //::SireSystem::PolariseChargesFF
typedef bp::class_< SireSystem::PolariseChargesFF, bp::bases< SireFF::G1FF, SireFF::FF, SireMol::MolGroupsBase, SireBase::Property > > PolariseChargesFF_exposer_t;
PolariseChargesFF_exposer_t PolariseChargesFF_exposer = PolariseChargesFF_exposer_t( "PolariseChargesFF", bp::init< >() );
bp::scope PolariseChargesFF_scope( PolariseChargesFF_exposer );
PolariseChargesFF_exposer.def( bp::init< SireSystem::PolariseCharges const & >(( bp::arg("constraint") )) );
PolariseChargesFF_exposer.def( bp::init< QString const &, SireSystem::PolariseCharges const & >(( bp::arg("name"), bp::arg("constraint") )) );
PolariseChargesFF_exposer.def( bp::init< SireSystem::PolariseChargesFF const & >(( bp::arg("other") )) );
{ //::SireSystem::PolariseChargesFF::components
typedef ::SireFF::SingleComponent const & ( ::SireSystem::PolariseChargesFF::*components_function_type )( ) const;
components_function_type components_function_value( &::SireSystem::PolariseChargesFF::components );
PolariseChargesFF_exposer.def(
"components"
, components_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireSystem::PolariseChargesFF::containsProperty
typedef bool ( ::SireSystem::PolariseChargesFF::*containsProperty_function_type )( ::QString const & ) const;
containsProperty_function_type containsProperty_function_value( &::SireSystem::PolariseChargesFF::containsProperty );
PolariseChargesFF_exposer.def(
"containsProperty"
, containsProperty_function_value
, ( bp::arg("name") ) );
}
{ //::SireSystem::PolariseChargesFF::mustNowRecalculateFromScratch
typedef void ( ::SireSystem::PolariseChargesFF::*mustNowRecalculateFromScratch_function_type )( ) ;
mustNowRecalculateFromScratch_function_type mustNowRecalculateFromScratch_function_value( &::SireSystem::PolariseChargesFF::mustNowRecalculateFromScratch );
PolariseChargesFF_exposer.def(
"mustNowRecalculateFromScratch"
, mustNowRecalculateFromScratch_function_value );
}
PolariseChargesFF_exposer.def( bp::self != bp::self );
{ //::SireSystem::PolariseChargesFF::operator=
typedef ::SireSystem::PolariseChargesFF & ( ::SireSystem::PolariseChargesFF::*assign_function_type )( ::SireSystem::PolariseChargesFF const & ) ;
assign_function_type assign_function_value( &::SireSystem::PolariseChargesFF::operator= );
PolariseChargesFF_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
PolariseChargesFF_exposer.def( bp::self == bp::self );
{ //::SireSystem::PolariseChargesFF::properties
typedef ::SireBase::Properties const & ( ::SireSystem::PolariseChargesFF::*properties_function_type )( ) const;
properties_function_type properties_function_value( &::SireSystem::PolariseChargesFF::properties );
PolariseChargesFF_exposer.def(
"properties"
, properties_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireSystem::PolariseChargesFF::property
typedef ::SireBase::Property const & ( ::SireSystem::PolariseChargesFF::*property_function_type )( ::QString const & ) const;
property_function_type property_function_value( &::SireSystem::PolariseChargesFF::property );
PolariseChargesFF_exposer.def(
"property"
, property_function_value
, ( bp::arg("name") )
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireSystem::PolariseChargesFF::setProperty
typedef bool ( ::SireSystem::PolariseChargesFF::*setProperty_function_type )( ::QString const &,::SireBase::Property const & ) ;
setProperty_function_type setProperty_function_value( &::SireSystem::PolariseChargesFF::setProperty );
PolariseChargesFF_exposer.def(
"setProperty"
, setProperty_function_value
, ( bp::arg("name"), bp::arg("property") ) );
}
{ //::SireSystem::PolariseChargesFF::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireSystem::PolariseChargesFF::typeName );
PolariseChargesFF_exposer.def(
"typeName"
, typeName_function_value );
}
PolariseChargesFF_exposer.staticmethod( "typeName" );
PolariseChargesFF_exposer.def( "__copy__", &__copy__);
PolariseChargesFF_exposer.def( "__deepcopy__", &__copy__);
PolariseChargesFF_exposer.def( "clone", &__copy__);
PolariseChargesFF_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireSystem::PolariseChargesFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
PolariseChargesFF_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireSystem::PolariseChargesFF >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
PolariseChargesFF_exposer.def( "__str__", &__str__< ::SireSystem::PolariseChargesFF > );
PolariseChargesFF_exposer.def( "__repr__", &__str__< ::SireSystem::PolariseChargesFF > );
PolariseChargesFF_exposer.def( "__len__", &__len_count< ::SireSystem::PolariseChargesFF > );
}
}
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 > );
}
}
