include/types/group.h

   1 /*
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  38
  39
  40 #include "simple.h"
  41
  42 #ifdef __cplusplus
  43 extern "C" {
  44 #endif
  45
  46
  47 typedef struct {
  48     real    Th;             /* Temperature at half step        */
  49     real    T;              /* Temperature at full step        */
  50     tensor  ekinh;          /* Kinetic energy at half step     */
  51     tensor  ekinh_old;      /* Kinetic energy at old half step */
  52     tensor  ekinf;          /* Kinetic energy at full step     */
  53     real    lambda;         /* Berendsen coupling lambda       */
  54     double  ekinscalef_nhc; /* Scaling factor for NHC- full step */
  55     double  ekinscaleh_nhc; /* Scaling factor for NHC- half step */
  56     double  vscale_nhc;     /* Scaling factor for NHC- velocity */
  57 } t_grp_tcstat;
  58
  59 typedef struct {
  60     int     nat;    /* Number of atoms in this group            */
  61     rvec    u;      /* Mean velocities of home particles        */
  62     rvec    uold;   /* Previous mean velocities of home particles   */
  63     double  mA;     /* Mass for topology A                              */
  64     double  mB;     /* Mass for topology B                              */
  65 } t_grp_acc;
  66
  67 typedef struct {
  68     real    cos_accel;  /* The acceleration for the cosine profile      */
  69     real    mvcos;      /* The cos momenta of home particles            */
  70     real    vcos;       /* The velocity of the cosine profile           */
  71 } t_cos_acc;
  72
  73 typedef struct {
  74     gmx_bool         bNEMD;
  75     int              ngtc;            /* The number of T-coupling groups      */
  76     t_grp_tcstat    *tcstat;          /* T-coupling data            */
  77     tensor         **ekin_work_alloc; /* Allocated locations for *_work members */
  78     tensor         **ekin_work;       /* Work arrays for tcstat per thread    */
  79     real           **dekindl_work;    /* Work location for dekindl per thread */
  80     int              ngacc;           /* The number of acceleration groups    */
  81     t_grp_acc       *grpstat;         /* Acceleration data                      */
  82     tensor           ekin;            /* overall kinetic energy               */
  83     tensor           ekinh;           /* overall 1/2 step kinetic energy      */
  84     real             dekindl;         /* dEkin/dlambda at half step           */
  85     real             dekindl_old;     /* dEkin/dlambda at old half step       */
  86     t_cos_acc        cosacc;          /* Cosine acceleration data             */
  87 } gmx_ekindata_t;
  88
  89 #define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
  90
  91 #ifdef __cplusplus
  92 }
  93 #endif