forked from lijiext/lammps
78 lines
1.8 KiB
C++
78 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
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(omega/chunk,ComputeOmegaChunk)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_OMEGA_CHUNK_H
|
|
#define LMP_COMPUTE_OMEGA_CHUNK_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeOmegaChunk : public Compute {
|
|
public:
|
|
ComputeOmegaChunk(class LAMMPS *, int, char **);
|
|
~ComputeOmegaChunk();
|
|
void init();
|
|
void compute_array();
|
|
|
|
void lock_enable();
|
|
void lock_disable();
|
|
int lock_length();
|
|
void lock(class Fix *, bigint, bigint);
|
|
void unlock(class Fix *);
|
|
|
|
double memory_usage();
|
|
|
|
private:
|
|
int nchunk,maxchunk;
|
|
char *idchunk;
|
|
class ComputeChunkAtom *cchunk;
|
|
|
|
double *massproc,*masstotal;
|
|
double **com,**comall;
|
|
double **inertia,**inertiaall;
|
|
double **angmom,**angmomall;
|
|
double **omega;
|
|
|
|
void allocate();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: Illegal ... command
|
|
|
|
Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
E: Chunk/atom compute does not exist for compute omega/chunk
|
|
|
|
Self-explanatory.
|
|
|
|
E: Compute omega/chunk does not use chunk/atom compute
|
|
|
|
The style of the specified compute is not chunk/atom.
|
|
|
|
*/
|