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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3552 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-12-16 23:01:17 +00:00
parent 823cbd55b3
commit 27ac1024bd
3 changed files with 211 additions and 94 deletions
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12
src/compute_rdf.h
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@ -29,12 +29,18 @@ class ComputeRDF : public Compute {
private:
int first;
int maxbin; // # of rdf bins
int nbin; // # of rdf bins
int npairs; // # of rdf pairs
double delr,delrinv; // bin width and its inverse
int **rdfpair; // mapping from 2 types to rdf pair
int ***rdfpair; // map 2 type pair to rdf pair for each histo
int **nrdfpair; // # of histograms for each type pair
int *ilo,*ihi,*jlo,*jhi;
double **hist; // histogram bins
int *nrdfatoms; // # of atoms of each type in the group
double **histall; // summed histogram bins across all procs
int *typecount;
int *icount,*jcount;
class NeighList *list; // half neighbor list
};