add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation

This commit is contained in:
Donatas Surblys
2019-10-04 17:34:15 +09:00
parent de7a8c6559
commit 0067a5b0fe
5 changed files with 54 additions and 18 deletions

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@ -71,11 +71,12 @@ class Min : protected Pointers {
int normstyle; // TWO, MAX or INF flag for force norm evaluation
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
int nvlist_global,nvlist_atom,ncvlist_atom;
class Compute **elist_global; // lists of PE,virial Computes
class Compute **elist_atom;
class Compute **vlist_global;
class Compute **vlist_atom;
class Compute **cvlist_atom;
int triclinic; // 0 if domain is orthog, 1 if triclinic
int pairflag;