include/types/interaction_const.h

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  38
  39 #ifndef _INTERACTION_CONST_
  40 #define _INTERACTION_CONST_
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46 typedef struct {
  47     /* VdW */
  48     real rvdw;
  49     real sh_invrc6; /* For shifting the LJ potential */
  50
  51     /* type of electrostatics (defined in enums.h) */
  52     int  eeltype;
  53
  54     /* Coulomb */
  55     real rcoulomb;
  56
  57     /* Cut-off */
  58     real rlist;
  59     real rlistlong;
  60
  61     /* PME/Ewald */
  62     real ewaldcoeff;
  63     real sh_ewald;   /* For shifting the Ewald potential */
  64
  65     /* Dielectric constant resp. multiplication factor for charges */
  66     real epsilon_r;
  67     real epsfac;
  68
  69     /* Constants for reaction-field or plain cut-off */
  70     real epsilon_rf;
  71     real k_rf;
  72     real c_rf;
  73
  74     /* Force/energy interpolation tables, linear in force, quadratic in V */
  75     real  tabq_scale;
  76     int   tabq_size;
  77     /* Coulomb force table, size of array is tabq_size (when used) */
  78     real *tabq_coul_F;
  79     /* Coulomb energy table, size of array is tabq_size (when used) */
  80     real *tabq_coul_V;
  81     /* Coulomb force+energy table, size of array is tabq_size*4,
  82        entry quadruplets are: F[i], F[i+1]-F[i], V[i], 0,
  83        this is used with single precision x86 SIMD for aligned loads */
  84     real *tabq_coul_FDV0;
  85 } interaction_const_t;
  86
  87 #ifdef __cplusplus
  88 }
  89 #endif
  90
  91 #endif /* _INTERACTION_CONST_ */