src/gromacs/legacyheaders/types/mdatom.h

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  37
  38 #ifndef _mdatom_h
  39 #define _mdatom_h
  40
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/real.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 t_mdatoms {
  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     int                    nTypePerturbed;
  62     gmx_bool               bOrires;
  63     real                  *massA, *massB, *massT, *invmass;
  64     real                  *chargeA, *chargeB;
  65     real                  *sqrt_c6A, *sqrt_c6B;
  66     real                  *sigmaA, *sigmaB, *sigma3A, *sigma3B;
  67     gmx_bool              *bPerturbed;
  68     int                   *typeA, *typeB;
  69     unsigned short        *ptype;
  70     unsigned short        *cTC, *cENER, *cACC, *cFREEZE, *cVCM;
  71     unsigned short        *cU1, *cU2, *cORF;
  72     /* for QMMM, atomnumber contains atomic number of the atoms */
  73     gmx_bool              *bQM;
  74     /* The range of home atoms */
  75     int                    homenr;
  76     /* The lambda value used to create the contents of the struct */
  77     real                   lambda;
  78     /* The AdResS weighting function */
  79     real                  *wf;
  80     unsigned short        *tf_table_index; /* The tf table that will be applied, if thermodyn, force enabled*/
  81 } t_mdatoms;
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif
  86
  87
  88 #endif