forked from lijiext/lammps
76 lines
1.7 KiB
C++
76 lines
1.7 KiB
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 FIX_CLASS
|
|
|
|
FixStyle(ave/histo,FixAveHisto)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_AVE_HISTO_H
|
|
#define LMP_FIX_AVE_HISTO_H
|
|
|
|
#include "stdio.h"
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixAveHisto : public Fix {
|
|
public:
|
|
FixAveHisto(class LAMMPS *, int, char **);
|
|
~FixAveHisto();
|
|
int setmask();
|
|
void init();
|
|
void setup(int);
|
|
void end_of_step();
|
|
double compute_vector(int);
|
|
double compute_array(int,int);
|
|
|
|
private:
|
|
int me,nvalues;
|
|
int nrepeat,nfreq,irepeat;
|
|
bigint nvalid;
|
|
int *which,*argindex,*value2index;
|
|
char **ids;
|
|
FILE *fp;
|
|
double lo,hi,binsize,bininv;
|
|
int kind,beyond;
|
|
|
|
double stats[4],stats_total[4],stats_all[4];
|
|
double **stats_list;
|
|
|
|
int nbins;
|
|
double *bin,*bin_total,*bin_all;
|
|
double **bin_list;
|
|
double *coord;
|
|
|
|
double *vector;
|
|
int maxatom;
|
|
|
|
int ave,nwindow,nsum,startstep,mode;
|
|
char *title1,*title2,*title3;
|
|
int iwindow,window_limit;
|
|
|
|
void bin_one(double);
|
|
void bin_vector(int, double *, int);
|
|
void bin_atoms(double *, int);
|
|
void options(int, char **);
|
|
void allocate_values(int);
|
|
bigint nextvalid();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|