Angle.cpp

/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   Copyright (c) 2011-2016 The plumed team
   (see the PEOPLE file at the root of the distribution for a list of names)

   See http://www.plumed.org for more information.

   This file is part of plumed, version 2.

   plumed 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 of the License, or
   (at your option) any later version.

   plumed 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 plumed.  If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "Angle.h"
#include "Tools.h"
#include <cmath>

namespace PLMD{

double Angle::compute(const Vector& v1,const Vector& v2)const{
    return std::acos(dotProduct(v1,v2)/(v1.modulo()*v2.modulo()));
}

double Angle::compute(const Vector& v1,const Vector& v2,Vector& d1,Vector& d2)const{
    const double dp(dotProduct(v1,v2));
    const Vector& dp_dv1(v2);
    const Vector& dp_dv2(v1);
    const double sv1(v1.modulo2());
    const double sv2(v2.modulo2());
    const Vector dsv1_dv1(2*v1);
    const Vector dsv2_dv2(2*v2);
    const double nn(1.0/sqrt(sv1*sv2));
    const Vector dnn_dv1(-0.5*nn/sv1*dsv1_dv1);
    const Vector dnn_dv2(-0.5*nn/sv2*dsv2_dv2);

    const double dpnn(dp*nn);

    if(dpnn>=1.0-epsilon){
      d1=Vector(0.0,0.0,0.0);
      d2=Vector(0.0,0.0,0.0);
      return 0.0;
    }
    if(dpnn<=-1.0+epsilon){
      d1=Vector(0.0,0.0,0.0);
      d2=Vector(0.0,0.0,0.0);
      return pi;
    }
    const Vector ddpnn_dv1(dp*dnn_dv1+dp_dv1*nn);
    const Vector ddpnn_dv2(dp*dnn_dv2+dp_dv2*nn);

    const double x(-1.0/sqrt(1-dpnn*dpnn));

    d1=x*ddpnn_dv1;
    d2=x*ddpnn_dv2;


    return std::acos(dpnn);
}

}