include/types/interaction_const.h

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  35
  36 #ifndef _INTERACTION_CONST_
  37 #define _INTERACTION_CONST_
  38
  39 #ifdef __cplusplus
  40 extern "C" {
  41 #endif
  42
  43 enum { tableformatNONE, tableformatF, tableformatFDV0 };
  44
  45 typedef struct {
  46     /* VdW */
  47     real rvdw;
  48     real sh_invrc6; /* For shifting the LJ potential */
  49
  50     /* type of electrostatics (defined in enums.h) */
  51     int  eeltype;
  52
  53     /* Coulomb */
  54     real rcoulomb;
  55
  56     /* Cut-off */
  57     real rlist;
  58
  59     /* PME/Ewald */
  60     real ewaldcoeff;
  61     real sh_ewald;   /* For shifting the Ewald potential */
  62
  63     /* Dielectric constant resp. multiplication factor for charges */
  64     real epsilon_r;
  65     real epsfac;
  66
  67     /* Constants for reaction-field or plain cut-off */
  68     real epsilon_rf;
  69     real k_rf;
  70     real c_rf;
  71
  72     /* Force/energy interpolation tables, linear in force, quadratic in V */
  73     real tabq_scale;
  74     int  tabq_size;
  75     int  tabq_format;
  76     /* Coulomb force table, size of array is tabq_size (when used) */
  77     real *tabq_coul_F;
  78     /* Coulomb energy table, size of array is tabq_size (when used) */
  79     real *tabq_coul_V;
  80     /* Coulomb force+energy table, size of array is tabq_size*4,
  81        entry quadruplets are: F[i], F[i+1]-F[i], V[i], 0,
  82        this is used with single precision x86 SIMD for aligned loads */
  83     real *tabq_coul_FDV0;
  84 } interaction_const_t;
  85
  86 #ifdef __cplusplus
  87 }
  88 #endif
  89
  90 #endif /* _INTERACTION_CONST_ */