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41 #include "gromacs/legacyheaders/types/simple.h"
48 #define NO_TF_TABLE 255
49 #define DEFAULT_TF_TABLE 0
51 typedef struct t_mdatoms
{
52 real tmassA
, tmassB
, tmass
;
62 real
*massA
, *massB
, *massT
, *invmass
;
63 real
*chargeA
, *chargeB
;
64 real
*sqrt_c6A
, *sqrt_c6B
;
65 real
*sigmaA
, *sigmaB
, *sigma3A
, *sigma3B
;
68 unsigned short *ptype
;
69 unsigned short *cTC
, *cENER
, *cACC
, *cFREEZE
, *cVCM
;
70 unsigned short *cU1
, *cU2
, *cORF
;
71 /* for QMMM, atomnumber contains atomic number of the atoms */
73 /* The range of home atoms */
75 /* The lambda value used to create the contents of the struct */
77 /* The AdResS weighting function */
79 unsigned short *tf_table_index
; /* The tf table that will be applied, if thermodyn, force enabled*/