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lammps/src/USER-DIFFRACTION/compute_saed.h
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compute_saed.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(saed,ComputeSAED)
#else
#ifndef LMP_COMPUTE_SAED_H
#define LMP_COMPUTE_SAED_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeSAED : public Compute {
public:
ComputeSAED(class LAMMPS *, int, char **);
~ComputeSAED();
void init();
void compute_vector();
double memory_usage();
//testing
double saed_var[10];
private:
int me;
int *ztype; // Atomic number of the different atom types
double c[3]; // Parameters controlling resolution of reciprocal space explored
double dR_Ewald; // Thickness of Ewald sphere slice
double prd_inv[3]; // Inverse spacing of unit cell
bool echo; // echo compute_array progress
bool manual; // Turn on manual recpiprocal map
int nRows; // Number of relp explored
double Zone[3]; // Zone axis to view SAED
double R_Ewald; // Radius of Ewald sphere (distance units)
double lambda; // Radiation wavelenght (distance units)
double dK[3]; // spacing of reciprocal points in each dimension
int Knmax[3]; // maximum integer value for K points in each dimension
double Kmax; // Maximum reciprocal distance to explore
int ntypes;
int nlocalgroup;
int *store_tmp;
};
}
#endif
#endif
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