GrandCanonicalEvent.hh

Go to the documentation of this file.

#ifndef CASM_GrandCanonicalEvent_HH
#define CASM_GrandCanonicalEvent_HH
 
#include <vector>
 
#include "casm/external/Eigen/Dense"
#include "casm/global/definitions.hh"
#include "casm/monte_carlo/DoFMod.hh"
 
namespace CASM {
namespace Monte {
 
class GrandCanonicalEvent {
 public:
  typedef Index size_type;
 
  GrandCanonicalEvent() {}
 
  GrandCanonicalEvent(size_type Nspecies, size_type Ncorr);
 
  void set_dEf(double dE);
 
  double dEf() const;
 
  Eigen::VectorXl &dN();
 
  const Eigen::VectorXl &dN() const;
 
  void set_dN(size_type species_type_index, long int dn);
 
  long int dN(size_type species_type_index) const;
 
  void set_dEpot(double dpot_nrg);
 
  double dEpot() const;
 
  Eigen::VectorXd &dCorr();
 
  const Eigen::VectorXd &dCorr() const;
 
  OccMod &occupational_change();
 
  const OccMod &occupational_change() const;
 
 private:
  Eigen::VectorXd m_dCorr;
 
  double m_dEf;
 
  double m_dEpot;
 
  Eigen::VectorXl m_dN;
 
  OccMod m_occ_mod;
};
 
inline GrandCanonicalEvent::GrandCanonicalEvent(size_type Nspecies,
                                                size_type Ncorr)
    : m_dCorr(Eigen::VectorXd(Ncorr)), m_dN(Eigen::VectorXl(Nspecies)) {}
 
inline void GrandCanonicalEvent::set_dEf(double dEf) { m_dEf = dEf; }
 
inline double GrandCanonicalEvent::dEf() const { return m_dEf; }
 
inline Eigen::VectorXl &GrandCanonicalEvent::dN() { return m_dN; }
 
inline const Eigen::VectorXl &GrandCanonicalEvent::dN() const { return m_dN; }
 
inline void GrandCanonicalEvent::set_dN(size_type species_type_index,
                                        long int dNi) {
  m_dN(species_type_index) = dNi;
}
 
inline long int GrandCanonicalEvent::dN(size_type species_type_index) const {
  return m_dN(species_type_index);
}
 
inline void GrandCanonicalEvent::set_dEpot(double dEpot) { m_dEpot = dEpot; }
 
inline double GrandCanonicalEvent::dEpot() const { return m_dEpot; }
 
inline Eigen::VectorXd &GrandCanonicalEvent::dCorr() { return m_dCorr; }
 
inline const Eigen::VectorXd &GrandCanonicalEvent::dCorr() const {
  return m_dCorr;
}
 
inline OccMod &GrandCanonicalEvent::occupational_change() { return m_occ_mod; }
 
inline const OccMod &GrandCanonicalEvent::occupational_change() const {
  return m_occ_mod;
}
 
}  // namespace Monte
}  // namespace CASM
 
#endif