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lammps/src/fix_ave_spatial.h
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fix_ave_spatial.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 FIX_CLASS
FixStyle(ave/spatial,FixAveSpatial)
#else
#ifndef LMP_FIX_AVE_SPATIAL_H
#define LMP_FIX_AVE_SPATIAL_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixAveSpatial : public Fix {
public:
FixAveSpatial(class LAMMPS *, int, char **);
~FixAveSpatial();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_array(int,int);
double memory_usage();
private:
int me,nvalues;
int nrepeat,nfreq,nvalid,irepeat;
int dim,originflag,normflag;
double origin,delta;
char *tstring,*sstring;
int *which,*argindex,*value2index;
char **ids;
FILE *fp;
int nlayers,ave,nwindow;
int maxlayer,scaleflag;
double xscale,yscale,zscale;
double layer_volume;
double *coord;
double *count_one,*count_many,*count_sum;
double **values_one,**values_many,**values_sum;
double offset,invdelta;
int maxatomvar;
double *varatom;
int maxatomlayer;
int *layer;
int norm,iwindow,window_limit;
double *count_total;
double **count_list;
double **values_total;
double ***values_list;
};
}
#endif
#endif
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