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

View File

@ -59,6 +59,8 @@ class Compute : protected Pointers {
int pressflag; // 1 if Compute can be used as pressure (uses virial)
// must have both compute_scalar, compute_vector
int pressatomflag; // 1 if Compute calculates per-atom virial
// 2 if Compute calculates per-atom centroid virial
// 3 if Compute calculates both
int peflag; // 1 if Compute calculates PE (uses Force energies)
int peatomflag; // 1 if Compute calculates per-atom PE
int create_attribute; // 1 if compute stores attributes that need