include/types/mdatom.h

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  38
  39 #ifndef _mdatom_h
  40 #define _mdatom_h
  41
  42 #include "simple.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48
  49 #define  NO_TF_TABLE 255
  50 #define  DEFAULT_TF_TABLE 0
  51
  52 typedef struct {
  53     real                   tmassA, tmassB, tmass;
  54     int                    nr;
  55     int                    nalloc;
  56     int                    nenergrp;
  57     gmx_bool               bVCMgrps;
  58     int                    nPerturbed;
  59     int                    nMassPerturbed;
  60     int                    nChargePerturbed;
  61     gmx_bool               bOrires;
  62     real                  *massA, *massB, *massT, *invmass;
  63     real                  *chargeA, *chargeB;
  64     gmx_bool              *bPerturbed;
  65     int                   *typeA, *typeB;
  66     unsigned short        *ptype;
  67     unsigned short        *cTC, *cENER, *cACC, *cFREEZE, *cVCM;
  68     unsigned short        *cU1, *cU2, *cORF;
  69     /* for QMMM, atomnumber contains atomic number of the atoms */
  70     gmx_bool              *bQM;
  71     /* The range of home atoms */
  72     int                    start;
  73     int                    homenr;
  74     /* The lambda value used to create the contents of the struct */
  75     real                   lambda;
  76     /* The AdResS weighting function */
  77     real                  *wf;
  78     unsigned short        *tf_table_index; /* The tf table that will be applied, if thermodyn, force enabled*/
  79 } t_mdatoms;
  80
  81 #ifdef __cplusplus
  82 }
  83 #endif
  84
  85
  86 #endif