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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
//------------------------------------------------------------------------------
/*
* Authors: Marco Biasini, Juergen Haas
*/
#define BOOST_TEST_DYN_LINK
#include <boost/test/unit_test.hpp>
#include <ost/mol/mol.hh>
#include <ost/mol/coord_group.hh>
using namespace ost;
using namespace ost::mol;
BOOST_AUTO_TEST_SUITE( io );
BOOST_AUTO_TEST_CASE(coord_group)
{
EntityHandle e=CreateEntity();
XCSEditor editor=e.EditXCS();
ChainHandle c=editor.InsertChain("A");
ResidueHandle r=editor.AppendResidue(c, "XXX");
AtomHandle aa=editor.InsertAtom(r, "A", geom::Vec3(0,1,2));
AtomHandle ab=editor.InsertAtom(r, "B", geom::Vec3(3,4,5));
AtomHandle ac=editor.InsertAtom(r, "C", geom::Vec3(6,7,8));
AtomHandle ad=editor.InsertAtom(r, "D", geom::Vec3(9,10,11));
editor.UpdateICS();
std::vector<AtomHandle> alist;
alist.push_back(aa);
alist.push_back(ab);
alist.push_back(ac);
CoordGroupHandle cg = CreateCoordGroup(alist);
BOOST_CHECK(cg.GetAtomCount()==3);
BOOST_CHECK(cg.GetFrameCount()==0);
std::vector<geom::Vec3> clist(3);
clist[0]=geom::Vec3(-1,-2,-3);
clist[1]=geom::Vec3(-4,-5,-6);
clist[2]=geom::Vec3(-7,-8,-9);
cg.AddFrame(clist);
BOOST_CHECK(cg.GetFrameCount()==1);
clist[0]=geom::Vec3(-11,-12,-13);
clist[1]=geom::Vec3(-14,-15,-16);
clist[2]=geom::Vec3(-17,-18,-19);
cg.AddFrame(clist);
BOOST_CHECK(cg.GetFrameCount()==2);
BOOST_CHECK(aa.GetPos()==geom::Vec3(0,1,2));
BOOST_CHECK(ab.GetPos()==geom::Vec3(3,4,5));
BOOST_CHECK(ac.GetPos()==geom::Vec3(6,7,8));
BOOST_CHECK(ad.GetPos()==geom::Vec3(9,10,11));
cg.CopyFrame(0);
BOOST_CHECK(aa.GetPos()==geom::Vec3(-1,-2,-3));
BOOST_CHECK(ab.GetPos()==geom::Vec3(-4,-5,-6));
BOOST_CHECK(ac.GetPos()==geom::Vec3(-7,-8,-9));
BOOST_CHECK(ad.GetPos()==geom::Vec3(9,10,11));
cg.CopyFrame(1);
BOOST_CHECK(aa.GetPos()==geom::Vec3(-11,-12,-13));
BOOST_CHECK(ab.GetPos()==geom::Vec3(-14,-15,-16));
BOOST_CHECK(ac.GetPos()==geom::Vec3(-17,-18,-19));
BOOST_CHECK(ad.GetPos()==geom::Vec3(9,10,11));
geom::Transform tf;
tf.ApplyXAxisRotation(17.0);
tf.ApplyYAxisRotation(-135.0);
tf.ApplyZAxisRotation(234.0);
tf.SetCenter(geom::Vec3(-7.3,1.2,5.5));
tf.SetTrans(geom::Vec3(14.5,-87.1,22.2));
cg.ApplyTransform(tf);
for(size_t i=0;i<3;++i) {
BOOST_CHECK_CLOSE(geom::Distance(cg.GetAtomPos(1,alist[i]),tf.Apply(clist[i])),Real(0),1e-6);
}
}
BOOST_AUTO_TEST_SUITE_END();
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