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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/fSimulation.h
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/fSimulation.h (file contents):
Revision 285 by mmeineke, Wed Feb 26 18:45:57 2003 UTC vs.
Revision 309 by gezelter, Mon Mar 10 23:19:23 2003 UTC

# Line 14 | Line 14 | typedef  struct{
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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