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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5167 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-10-27 16:16:30 +00:00
parent 2eacfc0465
commit 1040f124cb
2 changed files with 612 additions and 264 deletions
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836
src/fix_ave_spatial.cpp
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40
src/fix_ave_spatial.h
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@ -39,33 +39,39 @@ class FixAveSpatial : public Fix {
private: private:
int me,nvalues; int me,nvalues;
int nrepeat,nfreq,nvalid,irepeat; int nrepeat,nfreq,nvalid,irepeat;
int dim,originflag,normflag,regionflag,iregion; int ndim,normflag,regionflag,iregion;
double origin,delta;
char *tstring,*sstring,*idregion; char *tstring,*sstring,*idregion;
int *which,*argindex,*value2index; int *which,*argindex,*value2index;
char **ids; char **ids;
FILE *fp; FILE *fp;
class Region *region;
int nlayers,ave,nwindow; int ave,nwindow,scaleflag;
int maxlayer,scaleflag; int norm,iwindow,window_limit;
double xscale,yscale,zscale; double xscale,yscale,zscale;
double layer_volume; double bin_volume;
double *coord;
double *count_one,*count_many,*count_sum;
double **values_one,**values_many,**values_sum;
double offset,invdelta;
int maxatomvar; int dim[3],originflag[3],nlayers[3];
double origin[3],delta[3];
double offset[3],invdelta[3];
int maxvar;
double *varatom; double *varatom;
int maxatomlayer; int maxatom;
int *layer; int *bin;
int norm,iwindow,window_limit; int nbins,maxbin;
double *count_total; double **coord;
double **count_list; double *count_one,*count_many,*count_sum;
double **values_total; double **values_one,**values_many,**values_sum;
double ***values_list; double *count_total,**count_list;
double **values_total,***values_list;
void setup_bins();
void atom2bin1d();
void atom2bin2d();
void atom2bin3d();
}; };
} }