add option to restrict coordination number by group

This commit is contained in:
Axel Kohlmeyer
2019-05-16 08:55:03 -04:00
parent 267782d689
commit 27a2d0cbd4
3 changed files with 45 additions and 16 deletions

View File

@ -45,6 +45,9 @@ class ComputeCoordAtom : public Compute {
double *cvec;
double **carray;
char *group2;
int jgroup,jgroupbit;
class ComputeOrientOrderAtom *c_orientorder;
char *id_orientorder;
double threshold;