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import contributed code for computes coord/atom and orientorder/atom

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This commit is contained in:
Axel Kohlmeyer
2017-01-10 12:29:22 -05:00
parent c31f1e9f22
commit 95706ac846
6 changed files with 299 additions and 83 deletions
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7
src/compute_orientorder_atom.h
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@ -32,6 +32,10 @@ class ComputeOrientOrderAtom : public Compute {
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
double cutsq;
int iqlcomp, qlcomp, qlcompflag;
int *qlist;
int nqlist;
private:
int nmax,maxneigh,ncol,nnn;
@ -39,11 +43,8 @@ class ComputeOrientOrderAtom : public Compute {
double *distsq;
int *nearest;
double **rlist;
int *qlist;
int nqlist;
int qmax;
double **qnarray;
double cutsq;
double **qnm_r;
double **qnm_i;