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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/test/unit_test.hpp>
#include <ost/mol/mm/settings.hh>
#include <ost/mol/mm/forcefield.hh>
#include <ost/mol/mm/interaction.hh>
#include <ost/mol/mm/buildingblock.hh>
#include <ost/mol/mm/gromacs_block_modifiers.hh>
#include <ost/message.hh>
#include <ost/mol/builder.hh>
#include <ost/mol/xcs_editor.hh>
using namespace ost::mol::mm;
BOOST_AUTO_TEST_SUITE( mol_mm );
BOOST_AUTO_TEST_CASE(test_forcefield_basics){
Forcefield ff;
//if a building block doesn't exist, it should throw an error
//this is not the case for hydrogen constructors and block modifiers
BOOST_CHECK_THROW(ff.GetBuildingBlock("IDoNotExist"),ost::Error);
//add some atom types
ff.AddMass("one",1.0);
ff.AddMass("two",2.0);
ff.AddMass("three",3.0);
ff.AddMass("four",4.0);
ff.AddMass("five",5.0);
BOOST_CHECK_THROW(ff.GetBond("one","two"),ost::Error);
BOOST_CHECK_THROW(ff.GetAngle("one","two","three"),ost::Error);
BOOST_CHECK_THROW(ff.GetDihedrals("one","two","three","four"),ost::Error);
BOOST_CHECK_THROW(ff.GetImpropers("one","two","three","four"),ost::Error);
BOOST_CHECK_THROW(ff.GetCMap("one","two","three","four","five"),ost::Error);
BOOST_CHECK_THROW(ff.GetImplicitGenborn("one"),ost::Error);
BOOST_CHECK_THROW(ff.GetLJ("one"),ost::Error);
BOOST_CHECK_THROW(ff.GetLJ("one","two"),ost::Error);
BOOST_CHECK_THROW(ff.GetConstraint("one","two"),ost::Error);
BOOST_CHECK_THROW(ff.GetMass("i_do_not_exist"),ost::Error);
//let's add some interactions
std::vector<String> one_string, two_string, three_string, four_string, five_string;
std::vector<Real> one_real, two_real, three_real, four_real, five_real;
one_string.push_back("one");
two_string.push_back("one");
three_string.push_back("one");
four_string.push_back("one");
five_string.push_back("one");
two_string.push_back("two");
three_string.push_back("two");
four_string.push_back("two");
five_string.push_back("two");
three_string.push_back("three");
four_string.push_back("three");
five_string.push_back("three");
four_string.push_back("four");
five_string.push_back("four");
five_string.push_back("five");
one_real.push_back(1.0);
two_real.push_back(1.0);
three_real.push_back(1.0);
four_real.push_back(1.0);
five_real.push_back(1.0);
two_real.push_back(2.0);
three_real.push_back(2.0);
four_real.push_back(2.0);
five_real.push_back(2.0);
three_real.push_back(3.0);
four_real.push_back(3.0);
five_real.push_back(3.0);
four_real.push_back(4.0);
five_real.push_back(4.0);
five_real.push_back(5.0);
InteractionPtr harmonic_bond(new Interaction(HarmonicBond));
InteractionPtr urey_bradley_angle(new Interaction(UreyBradleyAngle));
InteractionPtr harmonic_angle(new Interaction(HarmonicAngle));
InteractionPtr periodic_dihedral(new Interaction(PeriodicDihedral));
InteractionPtr periodic_improper(new Interaction(PeriodicImproper));
InteractionPtr harmonic_improper(new Interaction(HarmonicImproper));
InteractionPtr cmap(new Interaction(CMap));
InteractionPtr lj(new Interaction(LJ));
InteractionPtr lj_pair(new Interaction(LJPair));
InteractionPtr gbsa(new Interaction(GBSA));
InteractionPtr distance_constraint(new Interaction(DistanceConstraint));
//check whether errors get thrown when incorrectly parametrized interactions are added
BOOST_CHECK_THROW(ff.AddBond(harmonic_bond),ost::Error);
harmonic_bond->SetTypes(two_string);
BOOST_CHECK_THROW(ff.AddBond(harmonic_bond),ost::Error);
harmonic_angle->SetParam(two_real);
BOOST_CHECK_THROW(ff.AddAngle(harmonic_angle),ost::Error);
harmonic_bond->SetParam(two_real);
BOOST_CHECK_NO_THROW(ff.AddBond(harmonic_bond));
harmonic_angle->SetTypes(three_string);
//parametrize the rest
urey_bradley_angle->SetTypes(three_string);
urey_bradley_angle->SetParam(four_real);
periodic_dihedral->SetTypes(four_string);
periodic_dihedral->SetParam(three_real);
periodic_improper->SetTypes(four_string);
periodic_improper->SetParam(three_real);
harmonic_improper->SetTypes(four_string);
harmonic_improper->SetParam(two_real);
std::vector<Real> cmap_param = five_real;
cmap_param[0] = 2.0;
cmap->SetTypes(five_string);
cmap->SetParam(cmap_param);
lj->SetTypes(one_string);
lj->SetParam(two_real);
lj_pair->SetTypes(two_string);
lj_pair->SetParam(two_real);
gbsa->SetTypes(one_string);
gbsa->SetParam(two_real);
distance_constraint->SetTypes(two_string);
distance_constraint->SetParam(one_real);
//check whether errors get thrown when wrong interactions get added
BOOST_CHECK_THROW(ff.AddBond(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddAngle(harmonic_bond),ost::Error);
BOOST_CHECK_THROW(ff.AddDihedral(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddImproper(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddCMap(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddImplicitGenborn(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddLJ(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddLJPair(harmonic_angle),ost::Error);
BOOST_CHECK_THROW(ff.AddConstraint(harmonic_angle),ost::Error);
BOOST_CHECK_NO_THROW(ff.AddBond(harmonic_bond));
BOOST_CHECK_NO_THROW(ff.AddAngle(harmonic_angle));
BOOST_CHECK_NO_THROW(ff.AddDihedral(periodic_dihedral));
BOOST_CHECK_NO_THROW(ff.AddImproper(periodic_improper));
BOOST_CHECK_NO_THROW(ff.AddImproper(harmonic_improper));
BOOST_CHECK_NO_THROW(ff.AddCMap(cmap));
BOOST_CHECK_NO_THROW(ff.AddImplicitGenborn(gbsa));
BOOST_CHECK_NO_THROW(ff.AddLJ(lj));
BOOST_CHECK_NO_THROW(ff.AddLJPair(lj_pair));
BOOST_CHECK_NO_THROW(ff.AddConstraint(distance_constraint));
//add a building block
BuildingBlockPtr block(new BuildingBlock);
block->AddAtom("a","one",0.5);
block->AddAtom("b","two",1.0);
ff.AddBuildingBlock("im_so_sexy",block);
//add block modifier
BlockModifierPtr modifier(new GromacsBlockModifier);
ff.AddBlockModifier("el_modificator",modifier);
//add hydrogen constructor
HydrogenConstructorPtr hydrogen_constructor(new GromacsHydrogenConstructor);
ff.AddHydrogenConstructor("death_metal",hydrogen_constructor);
//add some renaming rules
ff.AddResidueRenamingRule("im_so_sexy","even_sexier","sexy_n","sexy_c","sexy_two");
ff.AddAtomRenamingRule("even_sexier","a","z");
ff.AddAtomRenamingRule("sexy_two","a","z");
//save and load it again, before we check parameters
ff.Save("test.ff");
ForcefieldPtr loaded_ff = Forcefield::Load("test.ff");
//check the parameters
BOOST_CHECK(loaded_ff->GetBond("one","two")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetBond("two","one")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetAngle("one","two","three")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetAngle("three","two","one")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetDihedrals("one","two","three","four")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetDihedrals("four","three","two","one")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetImpropers("one","two","three","four")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetImpropers("four","three","two","one")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetDihedrals("one","two","three","four")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetDihedrals("four","three","two","one")[0]->GetParam() == three_real);
BOOST_CHECK(loaded_ff->GetCMap("one","two","three","four","five")->GetParam() == cmap_param);
//cmaps are directional...
BOOST_CHECK_THROW(loaded_ff->GetCMap("five","four","three","two","one"),ost::Error);
BOOST_CHECK(loaded_ff->GetImplicitGenborn("one")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetLJ("one","two",true)->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetLJ("two","one",true)->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetLJ("one")->GetParam() == two_real);
BOOST_CHECK(loaded_ff->GetConstraint("one","two")->GetParam() == one_real);
BOOST_CHECK(loaded_ff->GetConstraint("two","one")->GetParam() == one_real);
BOOST_CHECK(loaded_ff->GetMass("two") == 2.0);
BOOST_CHECK(loaded_ff->GetAtomType("im_so_sexy","a") == "one");
//check whether the modifiers are still there
BOOST_CHECK(loaded_ff->GetHydrogenConstructor("death_metal"));
BOOST_CHECK(loaded_ff->GetBlockModifier("el_modificator"));
//check the renaming stuff
ost::mol::EntityHandle new_ent = ost::mol::Builder()
.Chain("A")
.Residue("im_so_sexy")
.Atom("a",geom::Vec3(0,0,0))
.Atom("b",geom::Vec3(1,1,1))
.Residue("im_so_sexy")
.Atom("a",geom::Vec3(2,2,2))
.Atom("b",geom::Vec3(3,3,3))
.Residue("im_so_sexy")
.Atom("a",geom::Vec3(4,4,4))
.Atom("b",geom::Vec3(5,5,5));
ost::mol::XCSEditor ed = new_ent.EditXCS();
loaded_ff->AssignFFSpecificNames(new_ent);
ost::mol::ResidueHandleList res_list = new_ent.GetResidueList();
ost::mol::AtomHandleList atom_list = new_ent.GetAtomList();
BOOST_CHECK(res_list[0].GetName() == "sexy_n");
BOOST_CHECK(res_list[1].GetName() == "even_sexier");
BOOST_CHECK(res_list[2].GetName() == "sexy_c");
BOOST_CHECK(atom_list[2].GetName() == "z");
loaded_ff->AssignFFSpecificNames(new_ent,true);
BOOST_CHECK(res_list[0].GetName() == "im_so_sexy");
BOOST_CHECK(res_list[1].GetName() == "im_so_sexy");
BOOST_CHECK(res_list[2].GetName() == "im_so_sexy");
BOOST_CHECK(atom_list[2].GetName() == "a");
ost::mol::EntityHandle new_ent_two = ost::mol::Builder()
.Chain("A")
.Residue("im_so_sexy")
.Atom("a",geom::Vec3(0,0,0))
.Atom("b",geom::Vec3(1,1,1));
loaded_ff->AssignFFSpecificNames(new_ent_two);
res_list = new_ent_two.GetResidueList();
atom_list = new_ent_two.GetAtomList();
BOOST_CHECK(res_list[0].GetName() == "sexy_two");
BOOST_CHECK(atom_list[0].GetName() == "z");
loaded_ff->AssignFFSpecificNames(new_ent_two,true);
BOOST_CHECK(res_list[0].GetName() == "im_so_sexy");
BOOST_CHECK(atom_list[0].GetName() == "a");
}
BOOST_AUTO_TEST_SUITE_END();
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