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_Integrator_class(){ { //::SireMove::Integrator typedef bp::class_< SireMove::Integrator, bp::bases< SireBase::Property >, boost::noncopyable > Integrator_exposer_t; Integrator_exposer_t Integrator_exposer = Integrator_exposer_t( "Integrator", "This is the virtual base class of all dynamics integrators. An integrator\nis the kernel used to advance the coordinates of the system from one\ntimestep to the next\n\nAuthor: Christopher Woods\n", bp::no_init ); bp::scope Integrator_scope( Integrator_exposer ); { //::SireMove::Integrator::createWorkspace typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::Integrator::*createWorkspace_function_type)( ::SireBase::PropertyMap const & ) const; createWorkspace_function_type createWorkspace_function_value( &::SireMove::Integrator::createWorkspace ); Integrator_exposer.def( "createWorkspace" , createWorkspace_function_value , ( bp::arg("map")=SireBase::PropertyMap() ) , "" ); } { //::SireMove::Integrator::createWorkspace typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::Integrator::*createWorkspace_function_type)( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) const; createWorkspace_function_type createWorkspace_function_value( &::SireMove::Integrator::createWorkspace ); Integrator_exposer.def( "createWorkspace" , createWorkspace_function_value , ( bp::arg("molgroup"), bp::arg("map")=SireBase::PropertyMap() ) , "" ); } { //::SireMove::Integrator::ensemble typedef ::SireMove::Ensemble ( ::SireMove::Integrator::*ensemble_function_type)( ) const; ensemble_function_type ensemble_function_value( &::SireMove::Integrator::ensemble ); Integrator_exposer.def( "ensemble" , ensemble_function_value , "" ); } { //::SireMove::Integrator::integrate typedef void ( ::SireMove::Integrator::*integrate_function_type)( ::SireMove::IntegratorWorkspace &,::SireCAS::Symbol const &,::SireUnits::Dimension::Time,int,bool ) ; integrate_function_type integrate_function_value( &::SireMove::Integrator::integrate ); Integrator_exposer.def( "integrate" , integrate_function_value , ( bp::arg("workspace"), bp::arg("nrg_component"), bp::arg("timestep"), bp::arg("nmoves"), bp::arg("record_stats") ) , "" ); } { //::SireMove::Integrator::isTimeReversible typedef bool ( ::SireMove::Integrator::*isTimeReversible_function_type)( ) const; isTimeReversible_function_type isTimeReversible_function_value( &::SireMove::Integrator::isTimeReversible ); Integrator_exposer.def( "isTimeReversible" , isTimeReversible_function_value , "" ); } { //::SireMove::Integrator::null typedef ::SireMove::NullIntegrator const & ( *null_function_type )( ); null_function_type null_function_value( &::SireMove::Integrator::null ); Integrator_exposer.def( "null" , null_function_value , bp::return_value_policy< bp::copy_const_reference >() , "Return a NullIntegrator" ); } { //::SireMove::Integrator::toString typedef ::QString ( ::SireMove::Integrator::*toString_function_type)( ) const; toString_function_type toString_function_value( &::SireMove::Integrator::toString ); Integrator_exposer.def( "toString" , toString_function_value , "" ); } { //::SireMove::Integrator::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMove::Integrator::typeName ); Integrator_exposer.def( "typeName" , typeName_function_value , "" ); } Integrator_exposer.staticmethod( "null" ); Integrator_exposer.staticmethod( "typeName" ); Integrator_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMove::Integrator >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); Integrator_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMove::Integrator >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); Integrator_exposer.def( "__str__", &__str__< ::SireMove::Integrator > ); Integrator_exposer.def( "__repr__", &__str__< ::SireMove::Integrator > ); } }
void register_NullIntegrator_class(){ { //::SireMove::NullIntegrator typedef bp::class_< SireMove::NullIntegrator, bp::bases< SireMove::Integrator, SireBase::Property > > NullIntegrator_exposer_t; NullIntegrator_exposer_t NullIntegrator_exposer = NullIntegrator_exposer_t( "NullIntegrator", bp::init< >() ); bp::scope NullIntegrator_scope( NullIntegrator_exposer ); NullIntegrator_exposer.def( bp::init< SireMove::NullIntegrator const & >(( bp::arg("other") )) ); { //::SireMove::NullIntegrator::createWorkspace typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::NullIntegrator::*createWorkspace_function_type )( ::SireBase::PropertyMap const & ) const; createWorkspace_function_type createWorkspace_function_value( &::SireMove::NullIntegrator::createWorkspace ); NullIntegrator_exposer.def( "createWorkspace" , createWorkspace_function_value , ( bp::arg("map")=SireBase::PropertyMap() ) ); } { //::SireMove::NullIntegrator::createWorkspace typedef ::SireMove::IntegratorWorkspacePtr ( ::SireMove::NullIntegrator::*createWorkspace_function_type )( ::SireMol::MoleculeGroup const &,::SireBase::PropertyMap const & ) const; createWorkspace_function_type createWorkspace_function_value( &::SireMove::NullIntegrator::createWorkspace ); NullIntegrator_exposer.def( "createWorkspace" , createWorkspace_function_value , ( bp::arg("molgroup"), bp::arg("map")=SireBase::PropertyMap() ) ); } { //::SireMove::NullIntegrator::ensemble typedef ::SireMove::Ensemble ( ::SireMove::NullIntegrator::*ensemble_function_type )( ) const; ensemble_function_type ensemble_function_value( &::SireMove::NullIntegrator::ensemble ); NullIntegrator_exposer.def( "ensemble" , ensemble_function_value ); } { //::SireMove::NullIntegrator::integrate typedef void ( ::SireMove::NullIntegrator::*integrate_function_type )( ::SireMove::IntegratorWorkspace &,::SireCAS::Symbol const &,::SireUnits::Dimension::Time,int,bool ) const; integrate_function_type integrate_function_value( &::SireMove::NullIntegrator::integrate ); NullIntegrator_exposer.def( "integrate" , integrate_function_value , ( bp::arg("workspace"), bp::arg("nrg_component"), bp::arg("timestep"), bp::arg("nmoves"), bp::arg("record_stats") ) ); } { //::SireMove::NullIntegrator::isTimeReversible typedef bool ( ::SireMove::NullIntegrator::*isTimeReversible_function_type )( ) const; isTimeReversible_function_type isTimeReversible_function_value( &::SireMove::NullIntegrator::isTimeReversible ); NullIntegrator_exposer.def( "isTimeReversible" , isTimeReversible_function_value ); } NullIntegrator_exposer.def( bp::self != bp::self ); { //::SireMove::NullIntegrator::operator= typedef ::SireMove::NullIntegrator & ( ::SireMove::NullIntegrator::*assign_function_type )( ::SireMove::NullIntegrator const & ) ; assign_function_type assign_function_value( &::SireMove::NullIntegrator::operator= ); NullIntegrator_exposer.def( "assign" , assign_function_value , ( bp::arg("other") ) , bp::return_self< >() ); } NullIntegrator_exposer.def( bp::self == bp::self ); { //::SireMove::NullIntegrator::toString typedef ::QString ( ::SireMove::NullIntegrator::*toString_function_type )( ) const; toString_function_type toString_function_value( &::SireMove::NullIntegrator::toString ); NullIntegrator_exposer.def( "toString" , toString_function_value ); } { //::SireMove::NullIntegrator::typeName typedef char const * ( *typeName_function_type )( ); typeName_function_type typeName_function_value( &::SireMove::NullIntegrator::typeName ); NullIntegrator_exposer.def( "typeName" , typeName_function_value ); } NullIntegrator_exposer.staticmethod( "typeName" ); NullIntegrator_exposer.def( "__copy__", &__copy__); NullIntegrator_exposer.def( "__deepcopy__", &__copy__); NullIntegrator_exposer.def( "clone", &__copy__); NullIntegrator_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireMove::NullIntegrator >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); NullIntegrator_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireMove::NullIntegrator >, bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() ); NullIntegrator_exposer.def( "__str__", &__str__< ::SireMove::NullIntegrator > ); NullIntegrator_exposer.def( "__repr__", &__str__< ::SireMove::NullIntegrator > ); } }