forked from lijiext/lammps
75 lines
1.7 KiB
C++
75 lines
1.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(ave/spatial,FixAveSpatial)
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#else
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#ifndef LMP_FIX_AVE_SPATIAL_H
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#define LMP_FIX_AVE_SPATIAL_H
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#include "stdio.h"
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAveSpatial : public Fix {
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public:
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FixAveSpatial(class LAMMPS *, int, char **);
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~FixAveSpatial();
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int setmask();
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void init();
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void setup(int);
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void end_of_step();
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double compute_array(int,int);
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double memory_usage();
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private:
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int me,nvalues;
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int nrepeat,nfreq,nvalid,irepeat;
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int dim,originflag,normflag;
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double origin,delta;
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char *tstring,*sstring;
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int *which,*argindex,*value2index;
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char **ids;
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FILE *fp;
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int nlayers,ave,nwindow;
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int maxlayer,scaleflag;
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double xscale,yscale,zscale;
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double layer_volume;
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double *coord;
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double *count_one,*count_many,*count_sum;
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double **values_one,**values_many,**values_sum;
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double offset,invdelta;
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int maxatomvar;
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double *varatom;
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int maxatomlayer;
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int *layer;
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int norm,iwindow,window_limit;
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double *count_total;
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double **count_list;
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double **values_total;
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double ***values_list;
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};
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}
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#endif
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#endif
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