mcpele  1.0.0
The Monte Carlo Python Energy Landscape Explorer
mcpele/rsm_displacement.h
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
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