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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
//------------------------------------------------------------------------------
#define BOOST_TEST_DYN_LINK
#include <boost/test/unit_test.hpp>
#include <ost/io/mol/dcd_io.hh>
#include <ost/mol/entity_handle.hh>
#include <ost/mol/residue_handle.hh>
#include <ost/mol/chain_handle.hh>
#include <ost/mol/atom_handle.hh>
#include <ost/mol/xcs_editor.hh>
#include <ost/mol/coord_group.hh>
using namespace ost;
using namespace ost::io;
#include <boost/random.hpp>
namespace {
boost::mt19937 RandomGenerator(time(NULL));
boost::uniform_01<boost::mt19937> UniformRandom(RandomGenerator);
}
BOOST_AUTO_TEST_SUITE( io );
BOOST_AUTO_TEST_CASE(test_io_dcd_charmm_frames)
{
mol::EntityHandle eh=mol::CreateEntity();
mol::XCSEditor ed=eh.EditXCS();
mol::ChainHandle chain=ed.InsertChain("A");
mol::ResidueHandle res=ed.AppendResidue(chain,mol::ResidueKey("UNK"));
static unsigned int natoms=13;
// create atoms and frame coords at the same time
mol::AtomHandleList atoms(natoms);
geom::Vec3List atom_pos(natoms);
std::ostringstream aname;
geom::Vec3 apos1,apos2;
for(size_t i=0;i<natoms;++i) {
for(size_t k=0;k<3;++k) {
apos1[k]=UniformRandom();
apos2[k]=UniformRandom();
}
aname.str("");
aname << "X" << i;
mol::AtomHandle atom=ed.InsertAtom(res,aname.str(),apos1);
atom_pos[i]=apos2;
atoms[i]=atom;
}
geom::Vec3 cell_size(UniformRandom(),UniformRandom(),UniformRandom());
geom::Vec3 cell_angles(M_PI*UniformRandom(),M_PI*UniformRandom(),M_PI*UniformRandom());
mol::CoordGroupHandle cg=mol::CreateCoordGroup(atoms);
cg.AddFrame(atom_pos,cell_size,cell_angles);
SaveCHARMMTraj(cg,"test_io_dcd_out.pdb","test_io_dcd_out.dcd");
mol::CoordGroupHandle cg2=LoadCHARMMTraj(eh,"test_io_dcd_out.dcd");
BOOST_CHECK_EQUAL(cg2.GetAtomCount(),natoms);
BOOST_CHECK_EQUAL(cg2.GetFrameCount(),uint(1));
mol::CoordFramePtr cf2 = cg2.GetFrame(0);
BOOST_CHECK(geom::Distance(cf2->GetCellSize(),cell_size)<1e-5);
BOOST_CHECK(geom::Distance(cf2->GetCellAngles(),cell_angles)<1e-5);
geom::Vec3List atom_pos2=cg2.GetFramePositions(0);
for(size_t i=0;i<natoms;++i) {
BOOST_CHECK(geom::Distance(atom_pos[i],atom_pos2[i])<1e-5);
}
}
BOOST_AUTO_TEST_SUITE_END();
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