# | Line 14 | Line 14 | typedef struct{ | |
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14 | double rcut6; | |
15 | int natoms; | |
16 | int usePBC; | |
17 | + | int do_stress; |
18 | char ensemble[100]; | |
19 | char mixingRule[100]; | |
20 | } simtype; | |
# | Line 43 | Line 44 | typedef struct{ | |
44 | integer :: nLRparticles | |
45 | !! Periodic Boundry Conditions | |
46 | logical :: use_pbc | |
47 | + | !! Calculate stress tensor and virial? |
48 | + | logical :: do_stress |
49 | !! Ensemble must be defined inside of C | |
50 | character(len = string_len) :: ensemble | |
51 | !! Mixing Rules must be defined inside of C |
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