src/gromacs/legacyheaders/types/mdatom.h

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  37
  38 #ifndef _mdatom_h
  39 #define _mdatom_h
  40
  41 #include "gromacs/legacyheaders/types/simple.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47
  48 #define  NO_TF_TABLE 255
  49 #define  DEFAULT_TF_TABLE 0
  50
  51 typedef struct t_mdatoms {
  52     real                   tmassA, tmassB, tmass;
  53     int                    nr;
  54     int                    nalloc;
  55     int                    nenergrp;
  56     gmx_bool               bVCMgrps;
  57     int                    nPerturbed;
  58     int                    nMassPerturbed;
  59     int                    nChargePerturbed;
  60     int                    nTypePerturbed;
  61     gmx_bool               bOrires;
  62     real                  *massA, *massB, *massT, *invmass;
  63     real                  *chargeA, *chargeB;
  64     real                  *sqrt_c6A, *sqrt_c6B;
  65     real                  *sigmaA, *sigmaB, *sigma3A, *sigma3B;
  66     gmx_bool              *bPerturbed;
  67     int                   *typeA, *typeB;
  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 */
  72     gmx_bool              *bQM;
  73     /* The range of home atoms */
  74     int                    homenr;
  75     /* The lambda value used to create the contents of the struct */
  76     real                   lambda;
  77     /* The AdResS weighting function */
  78     real                  *wf;
  79     unsigned short        *tf_table_index; /* The tf table that will be applied, if thermodyn, force enabled*/
  80 } t_mdatoms;
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86
  87 #endif