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#ifndef _mdatom_h
#define _mdatom_h

#include "simple.h"

#ifdef __cplusplus
extern "C" {
#endif


#define  NO_TF_TABLE 255
#define  DEFAULT_TF_TABLE 0

typedef struct {
    real                   tmassA, tmassB, tmass;
    int                    nr;
    int                    nalloc;
    int                    nenergrp;
    gmx_bool               bVCMgrps;
    int                    nPerturbed;
    int                    nMassPerturbed;
    int                    nChargePerturbed;
    gmx_bool               bOrires;
    real                  *massA, *massB, *massT, *invmass;
    real                  *chargeA, *chargeB;
    gmx_bool              *bPerturbed;
    int                   *typeA, *typeB;
    unsigned short        *ptype;
    unsigned short        *cTC, *cENER, *cACC, *cFREEZE, *cVCM;
    unsigned short        *cU1, *cU2, *cORF;
    /* for QMMM, atomnumber contains atomic number of the atoms */
    gmx_bool              *bQM;
    /* The range of home atoms */
    int                    start;
    int                    homenr;
    /* The lambda value used to create the contents of the struct */
    real                   lambda;
    /* The AdResS weighting function */
    real                  *wf;
    unsigned short        *tf_table_index; /* The tf table that will be applied, if thermodyn, force enabled*/
} t_mdatoms;

#ifdef __cplusplus
}
#endif


#endif
