void register_GridPotentialTable_class(){
{ //::SireFF::GridPotentialTable
typedef bp::class_< SireFF::GridPotentialTable > GridPotentialTable_exposer_t;
GridPotentialTable_exposer_t GridPotentialTable_exposer = GridPotentialTable_exposer_t( "GridPotentialTable", "A GridPotentialTable contains the potentials at point specified by a grid", bp::init< >("Null constructor") );
bp::scope GridPotentialTable_scope( GridPotentialTable_exposer );
GridPotentialTable_exposer.def( bp::init< SireVol::Grid const & >(( bp::arg("grid") ), "Construct to hold the potential at each of the points of the passed grid") );
GridPotentialTable_exposer.def( bp::init< SireFF::GridPotentialTable const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( int,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("ipoint"), bp::arg("potential") )
, "Add the potential potential onto the potential for the ipointth grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( ::SireFF::GridPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") )
, "Add the potential in other onto that for this table - this only\nadds the potential if the two grids are identical" );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") )
, "Add the potential potential to all of the points in this table" );
}
{ //::SireFF::GridPotentialTable::at
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*at_function_type)( int ) const;
at_function_type at_function_value( &::SireFF::GridPotentialTable::at );
GridPotentialTable_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "Return the potential value of the ith grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::count
typedef int ( ::SireFF::GridPotentialTable::*count_function_type)( ) const;
count_function_type count_function_value( &::SireFF::GridPotentialTable::count );
GridPotentialTable_exposer.def(
"count"
, count_function_value
, "Return the number of grid points (and thus potential values)" );
}
{ //::SireFF::GridPotentialTable::divide
typedef void ( ::SireFF::GridPotentialTable::*divide_function_type)( double ) ;
divide_function_type divide_function_value( &::SireFF::GridPotentialTable::divide );
GridPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") )
, "Divide the potential at all of the points in this table by value" );
}
{ //::SireFF::GridPotentialTable::grid
typedef ::SireVol::Grid const & ( ::SireFF::GridPotentialTable::*grid_function_type)( ) const;
grid_function_type grid_function_value( &::SireFF::GridPotentialTable::grid );
GridPotentialTable_exposer.def(
"grid"
, grid_function_value
, bp::return_value_policy<bp::clone_const_reference>()
, "Return the grid that contains the points at which the potential is\nevaluated - the order of points in the grid is the same as the order\nof potential values in this table" );
}
{ //::SireFF::GridPotentialTable::initialise
typedef void ( ::SireFF::GridPotentialTable::*initialise_function_type)( ) ;
initialise_function_type initialise_function_value( &::SireFF::GridPotentialTable::initialise );
GridPotentialTable_exposer.def(
"initialise"
, initialise_function_value
, "Initialise the potential at each grid point to equal 0" );
}
{ //::SireFF::GridPotentialTable::multiply
typedef void ( ::SireFF::GridPotentialTable::*multiply_function_type)( double ) ;
multiply_function_type multiply_function_value( &::SireFF::GridPotentialTable::multiply );
GridPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") )
, "Multiply the potential at all of the points in this table by value" );
}
{ //::SireFF::GridPotentialTable::nPoints
typedef int ( ::SireFF::GridPotentialTable::*nPoints_function_type)( ) const;
nPoints_function_type nPoints_function_value( &::SireFF::GridPotentialTable::nPoints );
GridPotentialTable_exposer.def(
"nPoints"
, nPoints_function_value
, "Return the number of grid points (and thus potential values)" );
}
GridPotentialTable_exposer.def( bp::self != bp::self );
GridPotentialTable_exposer.def( bp::self * bp::other< double >() );
GridPotentialTable_exposer.def( bp::self + bp::self );
GridPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( bp::self - bp::self );
GridPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( -bp::self );
GridPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type)( ::SireFF::GridPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >()
, "" );
}
GridPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy & ( ::SireFF::GridPotentialTable::*__getitem___function_type)( int ) ;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_internal_reference< >()
, "" );
}
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*__getitem___function_type)( int ) const;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >()
, "" );
}
{ //::SireFF::GridPotentialTable::setAll
typedef void ( ::SireFF::GridPotentialTable::*setAll_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::GridPotentialTable::setAll );
GridPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") )
, "Set the potential at all of the points in this table equal to potential" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( int,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("ipoint"), bp::arg("potential") )
, "Subtract the potential potential from the potential for the ipointth grid point\nThrow: SireError::invalid_index\n" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( ::SireFF::GridPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") )
, "Subtract the potential in other from that for this table - this only\nsubtracts the potential if the two grids are identical" );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type)( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") )
, "Subtract the potential potential from all of the points in this table" );
}
{ //::SireFF::GridPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::GridPotentialTable::*toVector_function_type)( ) const;
toVector_function_type toVector_function_value( &::SireFF::GridPotentialTable::toVector );
GridPotentialTable_exposer.def(
"toVector"
, toVector_function_value
, "Return the array of potential values - the order is the same\nas the order of points in the grid" );
}
{ //::SireFF::GridPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::GridPotentialTable::typeName );
GridPotentialTable_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
GridPotentialTable_exposer.staticmethod( "typeName" );
GridPotentialTable_exposer.def( "__copy__", &__copy__);
GridPotentialTable_exposer.def( "__deepcopy__", &__copy__);
GridPotentialTable_exposer.def( "clone", &__copy__);
GridPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__str__", &pvt_get_name);
GridPotentialTable_exposer.def( "__repr__", &pvt_get_name);
GridPotentialTable_exposer.def( "__len__", &__len_count< ::SireFF::GridPotentialTable > );
}
}
void register_OpenMMMDIntegrator_class(){
{ //::SireMove::OpenMMMDIntegrator
typedef bp::class_< SireMove::OpenMMMDIntegrator, bp::bases< SireMove::Integrator, SireBase::Property > > OpenMMMDIntegrator_exposer_t;
OpenMMMDIntegrator_exposer_t OpenMMMDIntegrator_exposer = OpenMMMDIntegrator_exposer_t( "OpenMMMDIntegrator", bp::init< bp::optional< bool > >(( bp::arg("frequent_save_velocities")=(bool)(false) )) );
bp::scope OpenMMMDIntegrator_scope( OpenMMMDIntegrator_exposer );
OpenMMMDIntegrator_exposer.def( bp::init< SireMol::MoleculeGroup const &, bp::optional< bool > >(( bp::arg("molecule_group"), bp::arg("frequent_save_velocities")=(bool)(false) )) );
OpenMMMDIntegrator_exposer.def( bp::init< SireMove::OpenMMMDIntegrator const & >(( bp::arg("other") )) );
{ //::SireMove::OpenMMMDIntegrator::createWorkspace
typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::OpenMMMDIntegrator::*createWorkspace_function_type )( ::SireBase::PropertyMap const & ) const;
createWorkspace_function_type createWorkspace_function_value( &::SireMove::OpenMMMDIntegrator::createWorkspace );
OpenMMMDIntegrator_exposer.def(
"createWorkspace"
, createWorkspace_function_value
, ( bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMove::OpenMMMDIntegrator::createWorkspace
typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::OpenMMMDIntegrator::*createWorkspace_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) const;
createWorkspace_function_type createWorkspace_function_value( &::SireMove::OpenMMMDIntegrator::createWorkspace );
OpenMMMDIntegrator_exposer.def(
"createWorkspace"
, createWorkspace_function_value
, ( bp::arg("molgroup"), bp::arg("map")=SireBase::PropertyMap() ) );
}
{ //::SireMove::OpenMMMDIntegrator::ensemble
typedef ::SireMove::Ensemble ( ::SireMove::OpenMMMDIntegrator::*ensemble_function_type )( ) const;
ensemble_function_type ensemble_function_value( &::SireMove::OpenMMMDIntegrator::ensemble );
OpenMMMDIntegrator_exposer.def(
"ensemble"
, ensemble_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getAndersen
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getAndersen_function_type )( ) ;
getAndersen_function_type getAndersen_function_value( &::SireMove::OpenMMMDIntegrator::getAndersen );
OpenMMMDIntegrator_exposer.def(
"getAndersen"
, getAndersen_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getAndersen_frequency
typedef double ( ::SireMove::OpenMMMDIntegrator::*getAndersen_frequency_function_type )( ) ;
getAndersen_frequency_function_type getAndersen_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getAndersen_frequency );
OpenMMMDIntegrator_exposer.def(
"getAndersen_frequency"
, getAndersen_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getBufferFrequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getBufferFrequency_function_type )( ) ;
getBufferFrequency_function_type getBufferFrequency_function_value( &::SireMove::OpenMMMDIntegrator::getBufferFrequency );
OpenMMMDIntegrator_exposer.def(
"getBufferFrequency"
, getBufferFrequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCMMremoval_frequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getCMMremoval_frequency_function_type )( ) ;
getCMMremoval_frequency_function_type getCMMremoval_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getCMMremoval_frequency );
OpenMMMDIntegrator_exposer.def(
"getCMMremoval_frequency"
, getCMMremoval_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getConstraintType
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getConstraintType_function_type )( ) ;
getConstraintType_function_type getConstraintType_function_value( &::SireMove::OpenMMMDIntegrator::getConstraintType );
OpenMMMDIntegrator_exposer.def(
"getConstraintType"
, getConstraintType_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCutoffType
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getCutoffType_function_type )( ) ;
getCutoffType_function_type getCutoffType_function_value( &::SireMove::OpenMMMDIntegrator::getCutoffType );
OpenMMMDIntegrator_exposer.def(
"getCutoffType"
, getCutoffType_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getCutoff_distance
typedef ::SireUnits::Dimension::Length ( ::SireMove::OpenMMMDIntegrator::*getCutoff_distance_function_type )( ) ;
getCutoff_distance_function_type getCutoff_distance_function_value( &::SireMove::OpenMMMDIntegrator::getCutoff_distance );
OpenMMMDIntegrator_exposer.def(
"getCutoff_distance"
, getCutoff_distance_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getDeviceIndex
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getDeviceIndex_function_type )( ) ;
getDeviceIndex_function_type getDeviceIndex_function_value( &::SireMove::OpenMMMDIntegrator::getDeviceIndex );
OpenMMMDIntegrator_exposer.def(
"getDeviceIndex"
, getDeviceIndex_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getEquilib_iterations
typedef int ( ::SireMove::OpenMMMDIntegrator::*getEquilib_iterations_function_type )( ) ;
getEquilib_iterations_function_type getEquilib_iterations_function_value( &::SireMove::OpenMMMDIntegrator::getEquilib_iterations );
OpenMMMDIntegrator_exposer.def(
"getEquilib_iterations"
, getEquilib_iterations_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getEquilib_time_step
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getEquilib_time_step_function_type )( ) ;
getEquilib_time_step_function_type getEquilib_time_step_function_value( &::SireMove::OpenMMMDIntegrator::getEquilib_time_step );
OpenMMMDIntegrator_exposer.def(
"getEquilib_time_step"
, getEquilib_time_step_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getField_dielectric
typedef double ( ::SireMove::OpenMMMDIntegrator::*getField_dielectric_function_type )( ) ;
getField_dielectric_function_type getField_dielectric_function_value( &::SireMove::OpenMMMDIntegrator::getField_dielectric );
OpenMMMDIntegrator_exposer.def(
"getField_dielectric"
, getField_dielectric_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getFriction
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getFriction_function_type )( ) ;
getFriction_function_type getFriction_function_value( &::SireMove::OpenMMMDIntegrator::getFriction );
OpenMMMDIntegrator_exposer.def(
"getFriction"
, getFriction_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getIntegration_tollerance
typedef double ( ::SireMove::OpenMMMDIntegrator::*getIntegration_tollerance_function_type )( ) ;
getIntegration_tollerance_function_type getIntegration_tollerance_function_value( &::SireMove::OpenMMMDIntegrator::getIntegration_tollerance );
OpenMMMDIntegrator_exposer.def(
"getIntegration_tollerance"
, getIntegration_tollerance_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getIntegrator
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getIntegrator_function_type )( ) ;
getIntegrator_function_type getIntegrator_function_value( &::SireMove::OpenMMMDIntegrator::getIntegrator );
OpenMMMDIntegrator_exposer.def(
"getIntegrator"
, getIntegrator_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getLJDispersion
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getLJDispersion_function_type )( ) ;
getLJDispersion_function_type getLJDispersion_function_value( &::SireMove::OpenMMMDIntegrator::getLJDispersion );
OpenMMMDIntegrator_exposer.def(
"getLJDispersion"
, getLJDispersion_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMCBarostat
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getMCBarostat_function_type )( ) ;
getMCBarostat_function_type getMCBarostat_function_value( &::SireMove::OpenMMMDIntegrator::getMCBarostat );
OpenMMMDIntegrator_exposer.def(
"getMCBarostat"
, getMCBarostat_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMCBarostat_frequency
typedef int ( ::SireMove::OpenMMMDIntegrator::*getMCBarostat_frequency_function_type )( ) ;
getMCBarostat_frequency_function_type getMCBarostat_frequency_function_value( &::SireMove::OpenMMMDIntegrator::getMCBarostat_frequency );
OpenMMMDIntegrator_exposer.def(
"getMCBarostat_frequency"
, getMCBarostat_frequency_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMinimizeIterations
typedef int ( ::SireMove::OpenMMMDIntegrator::*getMinimizeIterations_function_type )( ) ;
getMinimizeIterations_function_type getMinimizeIterations_function_value( &::SireMove::OpenMMMDIntegrator::getMinimizeIterations );
OpenMMMDIntegrator_exposer.def(
"getMinimizeIterations"
, getMinimizeIterations_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getMinimizeTol
typedef double ( ::SireMove::OpenMMMDIntegrator::*getMinimizeTol_function_type )( ) ;
getMinimizeTol_function_type getMinimizeTol_function_value( &::SireMove::OpenMMMDIntegrator::getMinimizeTol );
OpenMMMDIntegrator_exposer.def(
"getMinimizeTol"
, getMinimizeTol_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPlatform
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getPlatform_function_type )( ) ;
getPlatform_function_type getPlatform_function_value( &::SireMove::OpenMMMDIntegrator::getPlatform );
OpenMMMDIntegrator_exposer.def(
"getPlatform"
, getPlatform_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPotentialEnergy
typedef ::SireUnits::Dimension::MolarEnergy ( ::SireMove::OpenMMMDIntegrator::*getPotentialEnergy_function_type )( ::SireSystem::System const & ) ;
getPotentialEnergy_function_type getPotentialEnergy_function_value( &::SireMove::OpenMMMDIntegrator::getPotentialEnergy );
OpenMMMDIntegrator_exposer.def(
"getPotentialEnergy"
, getPotentialEnergy_function_value
, ( bp::arg("system") ) );
}
{ //::SireMove::OpenMMMDIntegrator::getPrecision
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*getPrecision_function_type )( ) ;
getPrecision_function_type getPrecision_function_value( &::SireMove::OpenMMMDIntegrator::getPrecision );
OpenMMMDIntegrator_exposer.def(
"getPrecision"
, getPrecision_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getPressure
typedef ::SireUnits::Dimension::Pressure ( ::SireMove::OpenMMMDIntegrator::*getPressure_function_type )( ) ;
getPressure_function_type getPressure_function_value( &::SireMove::OpenMMMDIntegrator::getPressure );
OpenMMMDIntegrator_exposer.def(
"getPressure"
, getPressure_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getRestraint
typedef bool ( ::SireMove::OpenMMMDIntegrator::*getRestraint_function_type )( ) ;
getRestraint_function_type getRestraint_function_value( &::SireMove::OpenMMMDIntegrator::getRestraint );
OpenMMMDIntegrator_exposer.def(
"getRestraint"
, getRestraint_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTemperature
typedef ::SireUnits::Dimension::Temperature ( ::SireMove::OpenMMMDIntegrator::*getTemperature_function_type )( ) ;
getTemperature_function_type getTemperature_function_value( &::SireMove::OpenMMMDIntegrator::getTemperature );
OpenMMMDIntegrator_exposer.def(
"getTemperature"
, getTemperature_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTimetoSkip
typedef ::SireUnits::Dimension::Time ( ::SireMove::OpenMMMDIntegrator::*getTimetoSkip_function_type )( ) ;
getTimetoSkip_function_type getTimetoSkip_function_value( &::SireMove::OpenMMMDIntegrator::getTimetoSkip );
OpenMMMDIntegrator_exposer.def(
"getTimetoSkip"
, getTimetoSkip_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::getTollerandeEwaldPME
typedef double ( ::SireMove::OpenMMMDIntegrator::*getTollerandeEwaldPME_function_type )( ) ;
getTollerandeEwaldPME_function_type getTollerandeEwaldPME_function_value( &::SireMove::OpenMMMDIntegrator::getTollerandeEwaldPME );
OpenMMMDIntegrator_exposer.def(
"getTollerandeEwaldPME"
, getTollerandeEwaldPME_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::initialise
typedef void ( ::SireMove::OpenMMMDIntegrator::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireMove::OpenMMMDIntegrator::initialise );
OpenMMMDIntegrator_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::integrate
typedef void ( ::SireMove::OpenMMMDIntegrator::*integrate_function_type )( ::SireMove::IntegratorWorkspace &,::SireCAS::Symbol const &,::SireUnits::Dimension::Time,int,bool ) ;
integrate_function_type integrate_function_value( &::SireMove::OpenMMMDIntegrator::integrate );
OpenMMMDIntegrator_exposer.def(
"integrate"
, integrate_function_value
, ( bp::arg("workspace"), bp::arg("nrg_component"), bp::arg("timestep"), bp::arg("nmoves"), bp::arg("record_stats") ) );
}
{ //::SireMove::OpenMMMDIntegrator::isTimeReversible
typedef bool ( ::SireMove::OpenMMMDIntegrator::*isTimeReversible_function_type )( ) const;
isTimeReversible_function_type isTimeReversible_function_value( &::SireMove::OpenMMMDIntegrator::isTimeReversible );
OpenMMMDIntegrator_exposer.def(
"isTimeReversible"
, isTimeReversible_function_value );
}
OpenMMMDIntegrator_exposer.def( bp::self != bp::self );
{ //::SireMove::OpenMMMDIntegrator::operator=
typedef ::SireMove::OpenMMMDIntegrator & ( ::SireMove::OpenMMMDIntegrator::*assign_function_type )( ::SireMove::OpenMMMDIntegrator const & ) ;
assign_function_type assign_function_value( &::SireMove::OpenMMMDIntegrator::operator= );
OpenMMMDIntegrator_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
OpenMMMDIntegrator_exposer.def( bp::self == bp::self );
{ //::SireMove::OpenMMMDIntegrator::setAndersen
typedef void ( ::SireMove::OpenMMMDIntegrator::*setAndersen_function_type )( bool ) ;
setAndersen_function_type setAndersen_function_value( &::SireMove::OpenMMMDIntegrator::setAndersen );
OpenMMMDIntegrator_exposer.def(
"setAndersen"
, setAndersen_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setAndersen_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setAndersen_frequency_function_type )( double ) ;
setAndersen_frequency_function_type setAndersen_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setAndersen_frequency );
OpenMMMDIntegrator_exposer.def(
"setAndersen_frequency"
, setAndersen_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setBufferFrequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setBufferFrequency_function_type )( int ) ;
setBufferFrequency_function_type setBufferFrequency_function_value( &::SireMove::OpenMMMDIntegrator::setBufferFrequency );
OpenMMMDIntegrator_exposer.def(
"setBufferFrequency"
, setBufferFrequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCMMremoval_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCMMremoval_frequency_function_type )( int ) ;
setCMMremoval_frequency_function_type setCMMremoval_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setCMMremoval_frequency );
OpenMMMDIntegrator_exposer.def(
"setCMMremoval_frequency"
, setCMMremoval_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setConstraintType
typedef void ( ::SireMove::OpenMMMDIntegrator::*setConstraintType_function_type )( ::QString ) ;
setConstraintType_function_type setConstraintType_function_value( &::SireMove::OpenMMMDIntegrator::setConstraintType );
OpenMMMDIntegrator_exposer.def(
"setConstraintType"
, setConstraintType_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCutoffType
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCutoffType_function_type )( ::QString ) ;
setCutoffType_function_type setCutoffType_function_value( &::SireMove::OpenMMMDIntegrator::setCutoffType );
OpenMMMDIntegrator_exposer.def(
"setCutoffType"
, setCutoffType_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setCutoff_distance
typedef void ( ::SireMove::OpenMMMDIntegrator::*setCutoff_distance_function_type )( ::SireUnits::Dimension::Length ) ;
setCutoff_distance_function_type setCutoff_distance_function_value( &::SireMove::OpenMMMDIntegrator::setCutoff_distance );
OpenMMMDIntegrator_exposer.def(
"setCutoff_distance"
, setCutoff_distance_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setDeviceIndex
typedef void ( ::SireMove::OpenMMMDIntegrator::*setDeviceIndex_function_type )( ::QString ) ;
setDeviceIndex_function_type setDeviceIndex_function_value( &::SireMove::OpenMMMDIntegrator::setDeviceIndex );
OpenMMMDIntegrator_exposer.def(
"setDeviceIndex"
, setDeviceIndex_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setEquilib_iterations
typedef void ( ::SireMove::OpenMMMDIntegrator::*setEquilib_iterations_function_type )( int ) ;
setEquilib_iterations_function_type setEquilib_iterations_function_value( &::SireMove::OpenMMMDIntegrator::setEquilib_iterations );
OpenMMMDIntegrator_exposer.def(
"setEquilib_iterations"
, setEquilib_iterations_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setEquilib_time_step
typedef void ( ::SireMove::OpenMMMDIntegrator::*setEquilib_time_step_function_type )( ::SireUnits::Dimension::Time ) ;
setEquilib_time_step_function_type setEquilib_time_step_function_value( &::SireMove::OpenMMMDIntegrator::setEquilib_time_step );
OpenMMMDIntegrator_exposer.def(
"setEquilib_time_step"
, setEquilib_time_step_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setField_dielectric
typedef void ( ::SireMove::OpenMMMDIntegrator::*setField_dielectric_function_type )( double ) ;
setField_dielectric_function_type setField_dielectric_function_value( &::SireMove::OpenMMMDIntegrator::setField_dielectric );
OpenMMMDIntegrator_exposer.def(
"setField_dielectric"
, setField_dielectric_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setFriction
typedef void ( ::SireMove::OpenMMMDIntegrator::*setFriction_function_type )( ::SireUnits::Dimension::Time ) ;
setFriction_function_type setFriction_function_value( &::SireMove::OpenMMMDIntegrator::setFriction );
OpenMMMDIntegrator_exposer.def(
"setFriction"
, setFriction_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setIntegration_tollerance
typedef void ( ::SireMove::OpenMMMDIntegrator::*setIntegration_tollerance_function_type )( double ) ;
setIntegration_tollerance_function_type setIntegration_tollerance_function_value( &::SireMove::OpenMMMDIntegrator::setIntegration_tollerance );
OpenMMMDIntegrator_exposer.def(
"setIntegration_tollerance"
, setIntegration_tollerance_function_value
, ( bp::arg("tollerance") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setIntegrator
typedef void ( ::SireMove::OpenMMMDIntegrator::*setIntegrator_function_type )( ::QString ) ;
setIntegrator_function_type setIntegrator_function_value( &::SireMove::OpenMMMDIntegrator::setIntegrator );
OpenMMMDIntegrator_exposer.def(
"setIntegrator"
, setIntegrator_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setLJDispersion
typedef void ( ::SireMove::OpenMMMDIntegrator::*setLJDispersion_function_type )( bool ) ;
setLJDispersion_function_type setLJDispersion_function_value( &::SireMove::OpenMMMDIntegrator::setLJDispersion );
OpenMMMDIntegrator_exposer.def(
"setLJDispersion"
, setLJDispersion_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMCBarostat
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMCBarostat_function_type )( bool ) ;
setMCBarostat_function_type setMCBarostat_function_value( &::SireMove::OpenMMMDIntegrator::setMCBarostat );
OpenMMMDIntegrator_exposer.def(
"setMCBarostat"
, setMCBarostat_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMCBarostat_frequency
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMCBarostat_frequency_function_type )( int ) ;
setMCBarostat_frequency_function_type setMCBarostat_frequency_function_value( &::SireMove::OpenMMMDIntegrator::setMCBarostat_frequency );
OpenMMMDIntegrator_exposer.def(
"setMCBarostat_frequency"
, setMCBarostat_frequency_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimization
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimization_function_type )( bool ) ;
setMinimization_function_type setMinimization_function_value( &::SireMove::OpenMMMDIntegrator::setMinimization );
OpenMMMDIntegrator_exposer.def(
"setMinimization"
, setMinimization_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimizeIterations
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimizeIterations_function_type )( int ) ;
setMinimizeIterations_function_type setMinimizeIterations_function_value( &::SireMove::OpenMMMDIntegrator::setMinimizeIterations );
OpenMMMDIntegrator_exposer.def(
"setMinimizeIterations"
, setMinimizeIterations_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setMinimizeTol
typedef void ( ::SireMove::OpenMMMDIntegrator::*setMinimizeTol_function_type )( double ) ;
setMinimizeTol_function_type setMinimizeTol_function_value( &::SireMove::OpenMMMDIntegrator::setMinimizeTol );
OpenMMMDIntegrator_exposer.def(
"setMinimizeTol"
, setMinimizeTol_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPlatform
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPlatform_function_type )( ::QString ) ;
setPlatform_function_type setPlatform_function_value( &::SireMove::OpenMMMDIntegrator::setPlatform );
OpenMMMDIntegrator_exposer.def(
"setPlatform"
, setPlatform_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPrecision
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPrecision_function_type )( ::QString ) ;
setPrecision_function_type setPrecision_function_value( &::SireMove::OpenMMMDIntegrator::setPrecision );
OpenMMMDIntegrator_exposer.def(
"setPrecision"
, setPrecision_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setPressure
typedef void ( ::SireMove::OpenMMMDIntegrator::*setPressure_function_type )( ::SireUnits::Dimension::Pressure ) ;
setPressure_function_type setPressure_function_value( &::SireMove::OpenMMMDIntegrator::setPressure );
OpenMMMDIntegrator_exposer.def(
"setPressure"
, setPressure_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setReinitializeContext
typedef void ( ::SireMove::OpenMMMDIntegrator::*setReinitializeContext_function_type )( bool ) ;
setReinitializeContext_function_type setReinitializeContext_function_value( &::SireMove::OpenMMMDIntegrator::setReinitializeContext );
OpenMMMDIntegrator_exposer.def(
"setReinitializeContext"
, setReinitializeContext_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setRestraint
typedef void ( ::SireMove::OpenMMMDIntegrator::*setRestraint_function_type )( bool ) ;
setRestraint_function_type setRestraint_function_value( &::SireMove::OpenMMMDIntegrator::setRestraint );
OpenMMMDIntegrator_exposer.def(
"setRestraint"
, setRestraint_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTemperature
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTemperature_function_type )( ::SireUnits::Dimension::Temperature ) ;
setTemperature_function_type setTemperature_function_value( &::SireMove::OpenMMMDIntegrator::setTemperature );
OpenMMMDIntegrator_exposer.def(
"setTemperature"
, setTemperature_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTimetoSkip
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTimetoSkip_function_type )( ::SireUnits::Dimension::Time ) ;
setTimetoSkip_function_type setTimetoSkip_function_value( &::SireMove::OpenMMMDIntegrator::setTimetoSkip );
OpenMMMDIntegrator_exposer.def(
"setTimetoSkip"
, setTimetoSkip_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::setTollerandeEwaldPME
typedef void ( ::SireMove::OpenMMMDIntegrator::*setTollerandeEwaldPME_function_type )( double ) ;
setTollerandeEwaldPME_function_type setTollerandeEwaldPME_function_value( &::SireMove::OpenMMMDIntegrator::setTollerandeEwaldPME );
OpenMMMDIntegrator_exposer.def(
"setTollerandeEwaldPME"
, setTollerandeEwaldPME_function_value
, ( bp::arg("arg0") ) );
}
{ //::SireMove::OpenMMMDIntegrator::toString
typedef ::QString ( ::SireMove::OpenMMMDIntegrator::*toString_function_type )( ) const;
toString_function_type toString_function_value( &::SireMove::OpenMMMDIntegrator::toString );
OpenMMMDIntegrator_exposer.def(
"toString"
, toString_function_value );
}
{ //::SireMove::OpenMMMDIntegrator::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireMove::OpenMMMDIntegrator::typeName );
OpenMMMDIntegrator_exposer.def(
"typeName"
, typeName_function_value );
}
OpenMMMDIntegrator_exposer.staticmethod( "typeName" );
OpenMMMDIntegrator_exposer.def( "__copy__", &__copy__);
OpenMMMDIntegrator_exposer.def( "__deepcopy__", &__copy__);
OpenMMMDIntegrator_exposer.def( "clone", &__copy__);
OpenMMMDIntegrator_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMove::OpenMMMDIntegrator >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
OpenMMMDIntegrator_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMove::OpenMMMDIntegrator >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
OpenMMMDIntegrator_exposer.def( "__str__", &__str__< ::SireMove::OpenMMMDIntegrator > );
OpenMMMDIntegrator_exposer.def( "__repr__", &__str__< ::SireMove::OpenMMMDIntegrator > );
}
}
void register_MolPotentialTable_class(){
{ //::SireFF::MolPotentialTable
typedef bp::class_< SireFF::MolPotentialTable > MolPotentialTable_exposer_t;
MolPotentialTable_exposer_t MolPotentialTable_exposer = MolPotentialTable_exposer_t( "MolPotentialTable", bp::init< >() );
bp::scope MolPotentialTable_scope( MolPotentialTable_exposer );
MolPotentialTable_exposer.def( bp::init< SireMol::MoleculeView const & >(( bp::arg("molview") )) );
MolPotentialTable_exposer.def( bp::init< SireFF::MolPotentialTable const & >(( bp::arg("other") )) );
{ //::SireFF::MolPotentialTable::add
typedef bool ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireMol::CGAtomIdx const &,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("cgatomidx"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef bool ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireMol::AtomSelection const &,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("selected_atoms"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef void ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireFF::MolPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::MolPotentialTable::add
typedef void ( ::SireFF::MolPotentialTable::*add_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::MolPotentialTable::add );
MolPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::divide
typedef void ( ::SireFF::MolPotentialTable::*divide_function_type )( double ) ;
divide_function_type divide_function_value( &::SireFF::MolPotentialTable::divide );
MolPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::MolPotentialTable::initialise
typedef void ( ::SireFF::MolPotentialTable::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireFF::MolPotentialTable::initialise );
MolPotentialTable_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireFF::MolPotentialTable::map
typedef int ( ::SireFF::MolPotentialTable::*map_function_type )( ::SireMol::CGIdx ) const;
map_function_type map_function_value( &::SireFF::MolPotentialTable::map );
MolPotentialTable_exposer.def(
"map"
, map_function_value
, ( bp::arg("cgidx") ) );
}
{ //::SireFF::MolPotentialTable::molNum
typedef ::SireMol::MolNum ( ::SireFF::MolPotentialTable::*molNum_function_type )( ) const;
molNum_function_type molNum_function_value( &::SireFF::MolPotentialTable::molNum );
MolPotentialTable_exposer.def(
"molNum"
, molNum_function_value );
}
{ //::SireFF::MolPotentialTable::molUID
typedef ::QUuid const & ( ::SireFF::MolPotentialTable::*molUID_function_type )( ) const;
molUID_function_type molUID_function_value( &::SireFF::MolPotentialTable::molUID );
MolPotentialTable_exposer.def(
"molUID"
, molUID_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::MolPotentialTable::multiply
typedef void ( ::SireFF::MolPotentialTable::*multiply_function_type )( double ) ;
multiply_function_type multiply_function_value( &::SireFF::MolPotentialTable::multiply );
MolPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::MolPotentialTable::nCutGroups
typedef int ( ::SireFF::MolPotentialTable::*nCutGroups_function_type )( ) const;
nCutGroups_function_type nCutGroups_function_value( &::SireFF::MolPotentialTable::nCutGroups );
MolPotentialTable_exposer.def(
"nCutGroups"
, nCutGroups_function_value );
}
{ //::SireFF::MolPotentialTable::nSelectedCutGroups
typedef int ( ::SireFF::MolPotentialTable::*nSelectedCutGroups_function_type )( ) const;
nSelectedCutGroups_function_type nSelectedCutGroups_function_value( &::SireFF::MolPotentialTable::nSelectedCutGroups );
MolPotentialTable_exposer.def(
"nSelectedCutGroups"
, nSelectedCutGroups_function_value );
}
MolPotentialTable_exposer.def( bp::self != bp::self );
MolPotentialTable_exposer.def( bp::self * bp::other< double >() );
MolPotentialTable_exposer.def( bp::self + bp::self );
MolPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
MolPotentialTable_exposer.def( bp::self - bp::self );
MolPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
MolPotentialTable_exposer.def( -bp::self );
MolPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::MolPotentialTable::operator=
typedef ::SireFF::MolPotentialTable & ( ::SireFF::MolPotentialTable::*assign_function_type )( ::SireFF::MolPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::MolPotentialTable::operator= );
MolPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
{ //::SireFF::MolPotentialTable::operator=
typedef ::SireFF::MolPotentialTable & ( ::SireFF::MolPotentialTable::*assign_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::MolPotentialTable::operator= );
MolPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >() );
}
MolPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::MolPotentialTable::selected
typedef bool ( ::SireFF::MolPotentialTable::*selected_function_type )( ::SireMol::CGIdx ) const;
selected_function_type selected_function_value( &::SireFF::MolPotentialTable::selected );
MolPotentialTable_exposer.def(
"selected"
, selected_function_value
, ( bp::arg("cgidx") ) );
}
{ //::SireFF::MolPotentialTable::selectedAll
typedef bool ( ::SireFF::MolPotentialTable::*selectedAll_function_type )( ) const;
selectedAll_function_type selectedAll_function_value( &::SireFF::MolPotentialTable::selectedAll );
MolPotentialTable_exposer.def(
"selectedAll"
, selectedAll_function_value );
}
{ //::SireFF::MolPotentialTable::setAll
typedef void ( ::SireFF::MolPotentialTable::*setAll_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::MolPotentialTable::setAll );
MolPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef bool ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireMol::CGAtomIdx const &,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("cgatomidx"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef bool ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireMol::AtomSelection const &,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("selected_atoms"), bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef void ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireFF::MolPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::MolPotentialTable::subtract
typedef void ( ::SireFF::MolPotentialTable::*subtract_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::MolPotentialTable::subtract );
MolPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::MolPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::MolPotentialTable::*toVector_function_type )( ) const;
toVector_function_type toVector_function_value( &::SireFF::MolPotentialTable::toVector );
MolPotentialTable_exposer.def(
"toVector"
, toVector_function_value );
}
{ //::SireFF::MolPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::MolPotentialTable::*toVector_function_type )( ::SireMol::AtomSelection const & ) const;
toVector_function_type toVector_function_value( &::SireFF::MolPotentialTable::toVector );
MolPotentialTable_exposer.def(
"toVector"
, toVector_function_value
, ( bp::arg("selection") ) );
}
{ //::SireFF::MolPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::MolPotentialTable::typeName );
MolPotentialTable_exposer.def(
"typeName"
, typeName_function_value );
}
{ //::SireFF::MolPotentialTable::what
typedef char const * ( ::SireFF::MolPotentialTable::*what_function_type )( ) const;
what_function_type what_function_value( &::SireFF::MolPotentialTable::what );
MolPotentialTable_exposer.def(
"what"
, what_function_value );
}
MolPotentialTable_exposer.staticmethod( "typeName" );
MolPotentialTable_exposer.def( "__copy__", &__copy__);
MolPotentialTable_exposer.def( "__deepcopy__", &__copy__);
MolPotentialTable_exposer.def( "clone", &__copy__);
MolPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::MolPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
MolPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::MolPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
MolPotentialTable_exposer.def( "__str__", &__str__< ::SireFF::MolPotentialTable > );
MolPotentialTable_exposer.def( "__repr__", &__str__< ::SireFF::MolPotentialTable > );
MolPotentialTable_exposer.def( "__len__", &__len_size< ::SireFF::MolPotentialTable > );
}
}
void register_GridPotentialTable_class(){
{ //::SireFF::GridPotentialTable
typedef bp::class_< SireFF::GridPotentialTable > GridPotentialTable_exposer_t;
GridPotentialTable_exposer_t GridPotentialTable_exposer = GridPotentialTable_exposer_t( "GridPotentialTable", bp::init< >() );
bp::scope GridPotentialTable_scope( GridPotentialTable_exposer );
GridPotentialTable_exposer.def( bp::init< SireVol::Grid const & >(( bp::arg("grid") )) );
GridPotentialTable_exposer.def( bp::init< SireFF::GridPotentialTable const & >(( bp::arg("other") )) );
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( int,::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("ipoint"), bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( ::SireFF::GridPotentialTable const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::GridPotentialTable::add
typedef void ( ::SireFF::GridPotentialTable::*add_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
add_function_type add_function_value( &::SireFF::GridPotentialTable::add );
GridPotentialTable_exposer.def(
"add"
, add_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::at
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*at_function_type )( int ) const;
at_function_type at_function_value( &::SireFF::GridPotentialTable::at );
GridPotentialTable_exposer.def(
"at"
, at_function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::GridPotentialTable::count
typedef int ( ::SireFF::GridPotentialTable::*count_function_type )( ) const;
count_function_type count_function_value( &::SireFF::GridPotentialTable::count );
GridPotentialTable_exposer.def(
"count"
, count_function_value );
}
{ //::SireFF::GridPotentialTable::divide
typedef void ( ::SireFF::GridPotentialTable::*divide_function_type )( double ) ;
divide_function_type divide_function_value( &::SireFF::GridPotentialTable::divide );
GridPotentialTable_exposer.def(
"divide"
, divide_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::GridPotentialTable::grid
typedef ::SireVol::Grid const & ( ::SireFF::GridPotentialTable::*grid_function_type )( ) const;
grid_function_type grid_function_value( &::SireFF::GridPotentialTable::grid );
GridPotentialTable_exposer.def(
"grid"
, grid_function_value
, bp::return_value_policy<bp::clone_const_reference>() );
}
{ //::SireFF::GridPotentialTable::initialise
typedef void ( ::SireFF::GridPotentialTable::*initialise_function_type )( ) ;
initialise_function_type initialise_function_value( &::SireFF::GridPotentialTable::initialise );
GridPotentialTable_exposer.def(
"initialise"
, initialise_function_value );
}
{ //::SireFF::GridPotentialTable::multiply
typedef void ( ::SireFF::GridPotentialTable::*multiply_function_type )( double ) ;
multiply_function_type multiply_function_value( &::SireFF::GridPotentialTable::multiply );
GridPotentialTable_exposer.def(
"multiply"
, multiply_function_value
, ( bp::arg("value") ) );
}
{ //::SireFF::GridPotentialTable::nPoints
typedef int ( ::SireFF::GridPotentialTable::*nPoints_function_type )( ) const;
nPoints_function_type nPoints_function_value( &::SireFF::GridPotentialTable::nPoints );
GridPotentialTable_exposer.def(
"nPoints"
, nPoints_function_value );
}
GridPotentialTable_exposer.def( bp::self != bp::self );
GridPotentialTable_exposer.def( bp::self * bp::other< double >() );
GridPotentialTable_exposer.def( bp::self + bp::self );
GridPotentialTable_exposer.def( bp::self + bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( bp::self - bp::self );
GridPotentialTable_exposer.def( bp::self - bp::other< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > >() );
GridPotentialTable_exposer.def( -bp::self );
GridPotentialTable_exposer.def( bp::self / bp::other< double >() );
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type )( ::SireFF::GridPotentialTable const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >() );
}
{ //::SireFF::GridPotentialTable::operator=
typedef ::SireFF::GridPotentialTable & ( ::SireFF::GridPotentialTable::*assign_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
assign_function_type assign_function_value( &::SireFF::GridPotentialTable::operator= );
GridPotentialTable_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("potential") )
, bp::return_self< >() );
}
GridPotentialTable_exposer.def( bp::self == bp::self );
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy & ( ::SireFF::GridPotentialTable::*__getitem___function_type )( int ) ;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_internal_reference< >() );
}
{ //::SireFF::GridPotentialTable::operator[]
typedef ::SireUnits::Dimension::MolarEnergy const & ( ::SireFF::GridPotentialTable::*__getitem___function_type )( int ) const;
__getitem___function_type __getitem___function_value( &::SireFF::GridPotentialTable::operator[] );
GridPotentialTable_exposer.def(
"__getitem__"
, __getitem___function_value
, ( bp::arg("i") )
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::GridPotentialTable::setAll
typedef void ( ::SireFF::GridPotentialTable::*setAll_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
setAll_function_type setAll_function_value( &::SireFF::GridPotentialTable::setAll );
GridPotentialTable_exposer.def(
"setAll"
, setAll_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( int,::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("ipoint"), bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( ::SireFF::GridPotentialTable const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("other") ) );
}
{ //::SireFF::GridPotentialTable::subtract
typedef void ( ::SireFF::GridPotentialTable::*subtract_function_type )( ::SireUnits::Dimension::MolarEnergy const & ) ;
subtract_function_type subtract_function_value( &::SireFF::GridPotentialTable::subtract );
GridPotentialTable_exposer.def(
"subtract"
, subtract_function_value
, ( bp::arg("potential") ) );
}
{ //::SireFF::GridPotentialTable::toVector
typedef ::QVector< SireUnits::Dimension::PhysUnit< 1, 2, -2, 0, 0, -1, 0 > > ( ::SireFF::GridPotentialTable::*toVector_function_type )( ) const;
toVector_function_type toVector_function_value( &::SireFF::GridPotentialTable::toVector );
GridPotentialTable_exposer.def(
"toVector"
, toVector_function_value );
}
{ //::SireFF::GridPotentialTable::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::GridPotentialTable::typeName );
GridPotentialTable_exposer.def(
"typeName"
, typeName_function_value );
}
GridPotentialTable_exposer.staticmethod( "typeName" );
GridPotentialTable_exposer.def( "__copy__", &__copy__);
GridPotentialTable_exposer.def( "__deepcopy__", &__copy__);
GridPotentialTable_exposer.def( "clone", &__copy__);
GridPotentialTable_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::GridPotentialTable >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
GridPotentialTable_exposer.def( "__str__", &pvt_get_name);
GridPotentialTable_exposer.def( "__repr__", &pvt_get_name);
GridPotentialTable_exposer.def( "__len__", &__len_count< ::SireFF::GridPotentialTable > );
}
}
