src/mdlib/genborn_sse2_double.h

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  34 #ifndef _genborn_sse2_double_h
  35 #define _genborn_sse2_double_h
  36
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include "typedefs.h"
  42 #include "grompp.h"
  43
  44
  45 int
  46 calc_gb_chainrule_sse2_double(int natoms, t_nblist *nl, double *dadx, double *dvda, double *xd, double *f,
  47                                                           double *fshift, double *shift_vec, int gb_algorithm,
  48                                                           gmx_genborn_t *born);
  49
  50 int
  51 calc_gb_rad_still_sse2_double(t_commrec *cr, t_forcerec *fr,int natoms, gmx_localtop_t *top,
  52                                                           const t_atomtypes *atype, double *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md);
  53
  54 int
  55 calc_gb_rad_hct_sse2_double(t_commrec *cr, t_forcerec *fr, int natoms, gmx_localtop_t *top,
  56                                                         const t_atomtypes *atype, double *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md);
  57
  58 int
  59 calc_gb_rad_obc_sse2_double(t_commrec *cr, t_forcerec * fr, int natoms, gmx_localtop_t *top,
  60                                                         const t_atomtypes *atype, double *x, t_nblist *nl, gmx_genborn_t *born,t_mdatoms *md);
  61
  62
  63 #endif /* _genborn_sse2_double_h */