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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
//------------------------------------------------------------------------------
#include <boost/python.hpp>
#include <ost/mol/mm/settings.hh>
#include <OpenMM.h> //for definition of Integrator
#include <boost/python/suite/indexing/map_indexing_suite.hpp>
using namespace boost::python;
void export_Settings()
{
enum_<ost::mol::mm::Platform>("Platform")
.value("Reference", ost::mol::mm::Reference)
.value("OpenCL", ost::mol::mm::OpenCL)
.value("CUDA", ost::mol::mm::CUDA)
.value("CPU", ost::mol::mm::CPU)
;
enum_<ost::mol::mm::NonbondedMethod>("NonbondedMethod")
.value("NoCutoff", ost::mol::mm::NoCutoff)
.value("CutoffNonPeriodic", ost::mol::mm::CutoffNonPeriodic)
.value("CutoffPeriodic", ost::mol::mm::CutoffPeriodic)
.value("Ewald", ost::mol::mm::Ewald)
.value("PME", ost::mol::mm::PME)
;
//export the termini exceptions object
class_<ost::mol::mm::TerminiExceptions>("TerminiExceptions",init<>())
.def("SetException", &ost::mol::mm::TerminiExceptions::SetException)
.def("HasException", &ost::mol::mm::TerminiExceptions::HasException)
.def("GetException", &ost::mol::mm::TerminiExceptions::GetException)
;
//export the settings
class_<ost::mol::mm::Settings>("Settings",init<>())
.def_readwrite("add_bonds",&ost::mol::mm::Settings::add_bonds)
.def_readwrite("add_angles",&ost::mol::mm::Settings::add_angles)
.def_readwrite("add_dihedrals",&ost::mol::mm::Settings::add_dihedrals)
.def_readwrite("add_impropers",&ost::mol::mm::Settings::add_impropers)
.def_readwrite("add_cmaps",&ost::mol::mm::Settings::add_cmaps)
.def_readwrite("add_exclusions",&ost::mol::mm::Settings::add_exclusions)
.def_readwrite("add_nonbonded",&ost::mol::mm::Settings::add_nonbonded)
.def_readwrite("add_gbsa",&ost::mol::mm::Settings::add_gbsa)
.def_readwrite("constrain_hbonds",&ost::mol::mm::Settings::constrain_hbonds)
.def_readwrite("constrain_bonds",&ost::mol::mm::Settings::constrain_bonds)
.def_readwrite("rigid_water",&ost::mol::mm::Settings::rigid_water)
.def_readwrite("strict_interactions",&ost::mol::mm::Settings::strict_interactions)
.def_readwrite("ideal_bond_length_constraints",&ost::mol::mm::Settings::ideal_bond_length_constraints)
.def_readwrite("fix_heavy_atoms",&ost::mol::mm::Settings::fix_heavy_atoms)
.def_readwrite("kill_electrostatics",&ost::mol::mm::Settings::kill_electrostatics)
.def_readwrite("generate_disulfid_bonds",&ost::mol::mm::Settings::generate_disulfid_bonds)
.def_readwrite("nonbonded_method",&ost::mol::mm::Settings::nonbonded_method)
.def_readwrite("nonbonded_cutoff",&ost::mol::mm::Settings::nonbonded_cutoff)
.def_readwrite("remove_cmm_motion",&ost::mol::mm::Settings::remove_cmm_motion)
.def_readwrite("periodic_box_extents",&ost::mol::mm::Settings::periodic_box_extents)
.def_readwrite("init_temperature",&ost::mol::mm::Settings::init_temperature)
.def_readwrite("forcefield",&ost::mol::mm::Settings::forcefield)
.def_readwrite("termini_exceptions",&ost::mol::mm::Settings::termini_exceptions)
.def_readwrite("platform",&ost::mol::mm::Settings::platform)
.def_readwrite("reference_properties",&ost::mol::mm::Settings::reference_properties)
.def_readwrite("cpu_properties",&ost::mol::mm::Settings::cpu_properties)
.def_readwrite("cuda_properties",&ost::mol::mm::Settings::cuda_properties)
.def_readwrite("opencl_properties",&ost::mol::mm::Settings::opencl_properties)
.def_readwrite("add_thermostat",&ost::mol::mm::Settings::add_thermostat)
.def_readwrite("thermostat_temperature",&ost::mol::mm::Settings::thermostat_temperature)
.def_readwrite("thermostat_collision_frequency",&ost::mol::mm::Settings::thermostat_collision_frequency)
.def_readwrite("add_barostat",&ost::mol::mm::Settings::add_barostat)
.def_readwrite("barostat_temperature",&ost::mol::mm::Settings::barostat_temperature)
.def_readwrite("barostat_pressure",&ost::mol::mm::Settings::barostat_pressure)
.def_readwrite("barostat_frequency",&ost::mol::mm::Settings::barostat_frequency)
.def_readwrite("integrator",&ost::mol::mm::Settings::integrator)
.def_readwrite("solvent_dielectric",&ost::mol::mm::Settings::solvent_dielectric)
.def_readwrite("solute_dielectric",&ost::mol::mm::Settings::solute_dielectric)
.def_readwrite("reaction_field_dielectric",&ost::mol::mm::Settings::reaction_field_dielectric)
.def_readwrite("use_dispersion_correction",&ost::mol::mm::Settings::use_dispersion_correction)
.def_readwrite("keep_ff_specific_naming",&ost::mol::mm::Settings::keep_ff_specific_naming)
.def_readwrite("openmm_plugin_directory",&ost::mol::mm::Settings::openmm_plugin_directory)
.def_readwrite("custom_plugin_directory",&ost::mol::mm::Settings::custom_plugin_directory)
;
class_<ost::mol::mm::PropertyMap>("PropertyMap", no_init)
.def(map_indexing_suite<ost::mol::mm::PropertyMap>())
;
boost::python::register_ptr_to_python<ost::mol::mm::SettingsPtr>();
boost::python::register_ptr_to_python<ost::mol::mm::TerminiExceptionsPtr>();
}
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