mcpele
1.0.0
The Monte Carlo Python Energy Landscape Explorer
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00001 #ifndef _MCPELE_RSM_DISPLACEMENT_H 00002 #define _MCPELE_RSM_DISPLACEMENT_H 00003 00004 #include "pele/array.h" 00005 00006 namespace mcpele{ 00007 00008 00009 class GetDisplacementPerParticle{ 00010 private: 00011 pele::Array<double> m_initial_coordinates; 00012 const size_t m_boxdimension; 00013 const size_t m_nr_particles; 00014 public: 00015 virtual ~GetDisplacementPerParticle(){} 00016 GetDisplacementPerParticle(pele::Array<double>, const size_t); 00017 double compute_mean_particle_displacement(pele::Array<double>); 00018 double get_particle_displ(const size_t, pele::Array<double>); 00019 }; 00020 00021 00022 } //namespace mcpele 00023 00024 #endif //#ifndef _MCPELE_RSM_DISPLACEMENT_H