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hamiltonian.cpp
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hamiltonian.cpp
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/*
* =====================================================================================
*
* Filename: hamiltonian.cpp
*
* Description: Hamiltonian of various ensembles
*
* Version: 1.0
* Created: 11/08/14 13:55:02
* Revision: none
* Compiler: gcc
*
* Author: Dejun Lin (DL), [email protected]
* Organization: Department of Biochemistry and Biophysics, Medical Center, University of Rochester
*
* =====================================================================================
*/
#include "hamiltonian.hpp"
Hamiltonian::Hamiltonian(const vFunctVV& _potentials) :
potentials(_potentials),
Npot(potentials.size())
{};
Hamiltonian::Hamiltonian(vFunctVV&& _potentials) :
potentials(std::move(_potentials)),
Npot(potentials.size())
{};
Hamiltonian::Hamiltonian() :
Hamiltonian(vFunctVV{})
{};
Hamiltonian::Hamiltonian(const Hamiltonian& _H) :
Hamiltonian(_H.getPotentialFuncts())
{};
Hamiltonian::Hamiltonian(Hamiltonian&& _H) :
Hamiltonian(std::move(_H.getPotentialFuncts()))
{};
Hamiltonian& Hamiltonian::operator=(const Hamiltonian& src) {
potentials.clear();
const auto& srcpots = src.getPotentialFuncts();
for(const auto& srcpot : srcpots) potentials.emplace_back(srcpot);
Npot = potentials.size();
return *this;
}
vFunctVV& Hamiltonian::getPotentialFuncts() {return potentials; }
const vFunctVV& Hamiltonian::getPotentialFuncts() const {return potentials; }
valtype Hamiltonian::ener(const vector<valtype>& vals) const {
valtype ans = 0.0;
for(uint i = 0; i < Npot; ++i) {
ans += potentials[i](vals[i]);
}
return ans;
}
bool Hamiltonian::operator==(const Hamiltonian& src) const {
return (this == &src) || (this->potentials == src.getPotentialFuncts());
};
bool Hamiltonian::operator!=(const Hamiltonian& src) const {
return !(*this == src);
}