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compute_xrd.h
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Mon, Sep 2, 18:41
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rLAMMPS lammps
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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