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lammps/src/USER-DIFFRACTION/compute_xrd.h
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compute_xrd.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(xrd,ComputeXRD)
#else
#ifndef LMP_COMPUTE_XRD_H
#define LMP_COMPUTE_XRD_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeXRD : public Compute {
public:
ComputeXRD(class LAMMPS *, int, char **);
~ComputeXRD();
void init();
void compute_array();
double memory_usage();
private:
int me;
int *ztype; // Atomic number of the different atom types
double Min2Theta; // Minimum 2theta value (input in 2theta rad)
double Max2Theta; // Maximum 2theta value (input in 2theta rad)
double Kmax; // Maximum reciprocal distance to explore
double c[3]; // Resolution parameters for reciprocal space explored
int Knmax[3]; // maximum integer value for K points in each dimension
double dK[3]; // Parameters controlling resolution of reciprocal space explored
double prd_inv[3]; // Inverse spacing of unit cell
int LP; // Switch to turn on Lorentz-Polarization factor 1=on
bool echo; // echo compute_array progress
bool manual; // Turn on manual recpiprocal map
int ntypes;
int nlocalgroup;
double lambda; // Radiation wavelenght (distance units)
int radflag;
int *store_tmp;
};
}
#endif
#endif
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