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#include "simple.h"

#ifdef __cplusplus
extern "C" {
#endif


typedef struct {
    real    Th;             /* Temperature at half step        */
    real    T;              /* Temperature at full step        */
    tensor  ekinh;          /* Kinetic energy at half step     */
    tensor  ekinh_old;      /* Kinetic energy at old half step */
    tensor  ekinf;          /* Kinetic energy at full step     */
    real    lambda;         /* Berendsen coupling lambda       */
    double  ekinscalef_nhc; /* Scaling factor for NHC- full step */
    double  ekinscaleh_nhc; /* Scaling factor for NHC- half step */
    double  vscale_nhc;     /* Scaling factor for NHC- velocity */
} t_grp_tcstat;

typedef struct {
    int     nat;    /* Number of atoms in this group		*/
    rvec    u;      /* Mean velocities of home particles        */
    rvec    uold;   /* Previous mean velocities of home particles   */
    double  mA;     /* Mass for topology A		                */
    double  mB;     /* Mass for topology B		                */
} t_grp_acc;

typedef struct {
    real    cos_accel;  /* The acceleration for the cosine profile      */
    real    mvcos;      /* The cos momenta of home particles            */
    real    vcos;       /* The velocity of the cosine profile           */
} t_cos_acc;

typedef struct {
    gmx_bool         bNEMD;
    int              ngtc;            /* The number of T-coupling groups      */
    t_grp_tcstat    *tcstat;          /* T-coupling data            */
    tensor         **ekin_work_alloc; /* Allocated locations for *_work members */
    tensor         **ekin_work;       /* Work arrays for tcstat per thread    */
    real           **dekindl_work;    /* Work location for dekindl per thread */
    int              ngacc;           /* The number of acceleration groups    */
    t_grp_acc       *grpstat;         /* Acceleration data			*/
    tensor           ekin;            /* overall kinetic energy               */
    tensor           ekinh;           /* overall 1/2 step kinetic energy      */
    real             dekindl;         /* dEkin/dlambda at half step           */
    real             dekindl_old;     /* dEkin/dlambda at old half step       */
    t_cos_acc        cosacc;          /* Cosine acceleration data             */
} gmx_ekindata_t;

#define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))

#ifdef __cplusplus
}
#endif
