/*
* Copyright 2009-2018 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#define BOOST_TEST_MAIN
#define BOOST_TEST_MODULE polararsite_test
#include <boost/test/unit_test.hpp>
#include <votca/xtp/polarsite.h>
using namespace votca::xtp;
BOOST_AUTO_TEST_SUITE(polararsite_test)
BOOST_AUTO_TEST_CASE(constructors_test) { PolarSite ps(1, "ps1"); }
BOOST_AUTO_TEST_CASE(getters_test) {
PolarSite ps(1,"ps2");
BOOST_CHECK_EQUAL(ps.getId(),1);
BOOST_CHECK_EQUAL(ps.getElement(),"ps2");
}
BOOST_AUTO_TEST_CASE(multipole_test) {
PolarSite ps(1,"ps2");
Eigen::VectorXd multipole=Eigen::VectorXd::Zero(9);
multipole<<1,2,3,4,8,7,2,3.3,-0.5;
ps.setMultipole(multipole);
bool check_mpoles=multipole.isApprox(ps.getPermMultipole(),0.0001);
BOOST_CHECK_EQUAL(check_mpoles,true);
bool check_rank=(ps.getRank()==2);
BOOST_CHECK_EQUAL(check_rank,true);
}
BOOST_AUTO_TEST_CASE(translate_test) {
PolarSite ps(1,"ps2");
Eigen::Vector3d shift;
shift<<0,0,5;
ps.Translate(shift);
BOOST_CHECK_EQUAL(shift.isApprox(ps.getPos(),1e-5),true);
}
BOOST_AUTO_TEST_CASE(rotation_test){
PolarSite ps(1,"ps2",Eigen::Vector3d::UnitY());
Eigen::Matrix3d R=Eigen::Matrix3d::Zero(); //Rotation around z axes
R << 0, -1, 0,
1, 0, 0,
0, 0, 1 ;
Eigen::VectorXd multipoles=Eigen::VectorXd::Zero(9);
multipoles<<1,1,0,0,0,1,0,0,0; //q=1, mu_x=1 and Q_21c=1 the rest is 0
ps.setMultipole(multipoles);
ps.Rotate(R,Eigen::Vector3d::Zero());
bool equalpos=ps.getPos().isApprox(Eigen::Vector3d(-1,0,0),1e-5);
if(!equalpos){
std::cout<<"Result "<<std::endl;
std::cout<<ps.getPos()<<std::endl;
std::cout<<"Reference"<<std::endl;
std::cout<<Eigen::Vector3d(-1,0,0)<<std::endl;
}
BOOST_CHECK_EQUAL(equalpos,true);
Eigen::VectorXd rotmultipoles=Eigen::VectorXd::Zero(9);
rotmultipoles<<1,0,1,0,0,0,1,0,0; //q=1, mu_y=1 and Q_21s=1 is 0
bool equalmultipoles=rotmultipoles.isApprox(ps.getPermMultipole(),1e-5);
if(!equalmultipoles){
std::cout<<"Result "<<std::endl;
std::cout<<ps.getPermMultipole()<<std::endl;
std::cout<<"Reference"<<std::endl;
std::cout<<rotmultipoles<<std::endl;
}
BOOST_CHECK_EQUAL(equalmultipoles,true);
}
BOOST_AUTO_TEST_CASE(interaction_test) {
PolarSite ps1(1,"ps1");
PolarSite ps2(2,"ps2",Eigen::Vector3d::UnitX());
Eigen::VectorXd mp1 = Eigen::VectorXd::Zero(1);
Eigen::VectorXd mp2 = Eigen::VectorXd::Zero(1);
mp1<<1;
mp2<<-1;
ps1.setPolarisable(false);
ps2.setPolarisable(false);
ps1.setMultipole(mp1);
ps2.setMultipole(mp2);
double Energyref=-1;
double Energy= ps1.InteractStatic(ps2);
BOOST_CHECK_EQUAL(std::abs(Energy-Energyref)<1e-9,true);
bool check_field=ps1.getField().isApprox(ps2.getField(),1e-5);
if(!check_field){
std::cout<<"Field at ps1"<<std::endl;
std::cout<<ps1.getField()<<std::endl;
std::cout<<"Field at ps2"<<std::endl;
std::cout<<ps2.getField()<<std::endl;
}
BOOST_CHECK_EQUAL(check_field,true);
bool check_potential=std::abs(ps1.getPotential()+ps2.getPotential())<1e-5;
if(!check_potential){
std::cout<<"Potential at ps1"<<std::endl;
std::cout<<ps1.getPotential()<<std::endl;
std::cout<<"Potential at ps2"<<std::endl;
std::cout<<ps2.getPotential()<<std::endl;
}
BOOST_CHECK_EQUAL(check_potential,true);
PolarSite ps3(3,"ps3");
PolarSite ps4(4,"ps4",Eigen::Vector3d::UnitZ());
Eigen::VectorXd multipole=Eigen::VectorXd::Zero(9);
multipole<<1,2,3,4,8,7,2,3.3,-0.5;
ps3.setPolarisable(true);
ps4.setPolarisable(true);
ps3.setMultipole(multipole);
ps4.setMultipole(multipole);
ps3.InteractStatic(ps4);
}
BOOST_AUTO_TEST_CASE(induction_test) {
PolarSite ps1(1,"ps1");
PolarSite ps2(2,"ps2",Eigen::Vector3d::UnitX());
Eigen::VectorXd mp1 = Eigen::VectorXd::Zero(1);
Eigen::VectorXd mp2 = Eigen::VectorXd::Zero(1);
mp1<<1;
mp2<<-1;
ps1.setPolarisable(true);
ps2.setPolarisable(true);
ps1.setMultipole(mp1);
ps2.setMultipole(mp2);
Eigen::Matrix3d poltensor=Eigen::Matrix3d::Zero();
poltensor<<2,1,0,
1,3,1,
0,1,2.5;
ps1.setPolarisation(poltensor);
ps2.setPolarisation(poltensor);
//double Energy= ps1.InteractStatic(ps2);
ps1.Induce(1);
ps2.Induce(1);
//double alpha=0.39;
//double InductionEnergy=ps1.InteractInduction(ps2,alpha);
}
BOOST_AUTO_TEST_SUITE_END()