new SNAP potential for W

2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
--- a/src/compute_rdf.h
+++ b/src/compute_rdf.h
@ -35,8 +35,11 @@ class ComputeRDF : public Compute {

 private:
  int nbin;              // # of rdf bins
+  int cutflag;           // user cutoff flag
  int npairs;            // # of rdf pairs
  double delr,delrinv;   // bin width and its inverse
+  double cutoff_user;    // user-specified cutoff
+  double mycutneigh;     // user-specified cutoff + neighbor skin
  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;