src/gromacs/mdlib/calcvir.h

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  35 #ifndef GMX_MDLIB_CALCVIR_H
  36 #define GMX_MDLIB_CALCVIR_H
  37
  38 #include "gromacs/math/vectypes.h"
  39
  40 struct t_graph;
  41 struct t_pbc;
  42
  43 void calc_vir(int nxf, const rvec x[], const rvec f[], tensor vir,
  44               bool bScrewPBC, const matrix box);
  45 /* Calculate virial for nxf atoms, and add it to vir */
  46
  47 void f_calc_vir(int i0, int i1, const rvec x[], const rvec f[], tensor vir,
  48                 const t_graph *g, const rvec shift_vec[]);
  49 /* Calculate virial taking periodicity into account */
  50
  51 #endif