//------------------------------------------------------------------------------ // 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 <boost/python/suite/indexing/vector_indexing_suite.hpp> using namespace boost::python; #include <ost/mol/entity_view.hh> #include <ost/mol/impl/entity_impl.hh> #include <ost/mol/impl/chain_impl.hh> #include <ost/mol/impl/residue_impl.hh> #include <ost/mol/impl/atom_impl.hh> #include <ost/mol/query.hh> #include <ost/mol/mol.hh> #include "bounds.hh" using namespace ost; using namespace ost::mol; #include <ost/export_helper/generic_property_def.hh> namespace { EntityHandle create1() { return CreateEntity(); } typedef EntityView (EntityHandle::*StringMethod)(const String&, uint) const; typedef BondHandle (EntityHandle::*Connect1)(const AtomHandle&, const AtomHandle&); typedef BondHandle (EntityHandle::*Connect2)(const AtomHandle&, const AtomHandle&, Real, Real, Real); typedef EntityView (EntityHandle::*QueryMethod)(const Query&, uint) const; Real (EntityHandle::*get_angle1)(const AtomHandle&, const AtomHandle&, const AtomHandle&) const = &EntityHandle::GetAngle; Real (EntityHandle::*get_angle2)(const AtomView&, const AtomView&, const AtomView&) const = &EntityHandle::GetAngle; XCSEditor depr_request_xcs_editor(EntityHandle e, EditMode m) { WARN_DEPRECATED("EntityHandle::RequestXCSEditor is deprecated. Use " "EntityHandle::EditXCS instead"); return e.EditXCS(m); } ICSEditor depr_request_ics_editor(EntityHandle e, EditMode m) { WARN_DEPRECATED("EntityHandle::RequestICSEditor is deprecated. Use " "EntityHandle::EditICS instead"); return e.EditICS(m); } geom::Mat4 depr_get_transformation_matrix(const EntityHandle& eh) { return eh.GetTransformationMatrix(); } bool depr_is_transformation_identity(const EntityHandle& eh) { return eh.IsTransformationIdentity(); } } // ns void export_Entity() { class_<EntityBase> ent_base("EntityBase", no_init); ent_base .def(self_ns::str(self)) .def("GetName", &EntityBase::GetName, return_value_policy<copy_const_reference>()) .def("SetName", &EntityBase::SetName) .def("IsValid", &EntityBase::IsValid) .add_property("valid", &EntityBase::IsValid) ; generic_prop_def<EntityBase>(ent_base); EntityView (EntityHandle::*select1)(const Query&) const = &EntityHandle::Select; EntityView (EntityHandle::*select2)(const Query&, QueryFlags) const = &EntityHandle::Select; EntityView (EntityHandle::*select3)(const String&) const = &EntityHandle::Select; EntityView (EntityHandle::*select4)(const String&, QueryFlags) const = &EntityHandle::Select; class_<EntityHandle, bases<EntityBase> >("EntityHandle", init<>()) .def("Select",select1) .def("Select",select2) .def("Select",select3) .def("Select",select4) .def("SetDefaultQueryFlags",&EntityHandle::SetDefaultQueryFlags) .def("GetDefaultQueryFlags",&EntityHandle::GetDefaultQueryFlags) .add_property("default_query_flags", &EntityHandle::GetDefaultQueryFlags, &EntityHandle::SetDefaultQueryFlags) .def("FindChain", &EntityHandle::FindChain) .def("FindResidue", &EntityHandle::FindResidue) .def("FindAtom", &EntityHandle::FindAtom) .def("GetChainList", &EntityHandle::GetChainList) .def("CreateFullView",&EntityHandle::CreateFullView) .def("CreateEmptyView",&EntityHandle::CreateEmptyView) .def("GetMass", &EntityHandle::GetMass) .def("GetCenterOfMass", &EntityHandle::GetCenterOfMass) .def("GetCenterOfAtoms", &EntityHandle::GetCenterOfAtoms) .def("GetAtomPosList", &EntityHandle::GetAtomPosList, arg("ordered_by_index")=false) .def("GetGeometricCenter", geom_center<EntityHandle>) .add_property("geometric_center", geom_center<EntityHandle>) .add_property("geometric_end", geom_end<EntityHandle>) .add_property("geometric_start", geom_start<EntityHandle>) .def("GetGeometricStart", geom_start<EntityHandle>) .def("GetGeometricEnd", geom_end<EntityHandle>) .def("GetBoundarySize", geom_size<EntityHandle>) .def("GetResidueCount", &EntityHandle::GetResidueCount) .def("GetAtomCount", &EntityHandle::GetAtomCount) .def("GetBondCount", &EntityHandle::GetBondCount) .def("GetChainCount", &EntityHandle::GetChainCount) .def("GetHandle", &EntityHandle::GetHandle) .add_property("handle", &EntityHandle::GetHandle) .add_property("chain_count", &EntityHandle::GetChainCount) .add_property("residue_count", &EntityHandle::GetResidueCount) .add_property("atom_count", &EntityHandle::GetAtomCount) .add_property("mass", &EntityHandle::GetMass) .add_property("center_of_mass", &EntityHandle::GetCenterOfMass) .add_property("center_of_atoms", &EntityHandle::GetCenterOfAtoms) .def("FindWithin", &EntityHandle::FindWithin) .def("GetAngle", get_angle1) .def("GetAngle", get_angle2) .def("FindTorsion", &EntityHandle::FindTorsion) .def("Copy", &EntityHandle::Copy) .def("GetBondList", &EntityHandle::GetBondList) .def("GetAtomList", &EntityHandle::GetAtomList) .def("GetResidueList", &EntityHandle::GetResidueList) .add_property("residues", &EntityHandle::GetResidueList) .add_property("atoms", &EntityHandle::GetAtomList) .add_property("chains", &EntityHandle::GetChainList) .add_property("bonds", &EntityHandle::GetBondList) .def("GetBounds", &EntityHandle::GetBounds) .add_property("bounds", &EntityHandle::GetBounds) .def("GetTransformationMatrix", depr_get_transformation_matrix) .def("IsTransformationIdentity",depr_is_transformation_identity) .def("GetTransform",&EntityHandle::GetTransform) .def("SetTransform",&EntityHandle::SetTransform) .add_property("transform",&EntityHandle::GetTransform,&EntityHandle::SetTransform) .def("HasTransform",&EntityHandle::HasTransform) .def("ClearTransform",&EntityHandle::ClearTransform) .def("FixTransform",&EntityHandle::FixTransform) .def("EditXCS", &EntityHandle::EditXCS, arg("mode")=UNBUFFERED_EDIT) .def("EditICS", &EntityHandle::EditICS, arg("mode")=UNBUFFERED_EDIT) .def("RequestXCSEditor", &depr_request_xcs_editor, arg("mode")=UNBUFFERED_EDIT) .def("RequestICSEditor", &depr_request_ics_editor, arg("mode")=UNBUFFERED_EDIT) .def("GetHashCode", &EntityHandle::GetHashCode) .def(self==self) .def(self!=self) .add_property("hash_code", &EntityHandle::GetHashCode) ; def("CreateEntity",create1); class_<EntityHandleList>("EntityHandleList", init<>()) .def(vector_indexing_suite<EntityHandleList>()) ; }