include/types/mdatom.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _mdatom_h
  37 #define _mdatom_h
  38
  39 #include "simple.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 typedef struct {
  46   real          tmassA,tmassB,tmass;
  47   int           nr;
  48   int           nalloc;
  49   int           nenergrp;
  50   gmx_bool          bVCMgrps;
  51   int           nPerturbed;
  52   int           nMassPerturbed;
  53   int           nChargePerturbed;
  54   gmx_bool          bOrires;
  55   real          *massA,*massB,*massT,*invmass;
  56   real          *chargeA,*chargeB;
  57   gmx_bool          *bPerturbed;
  58   int           *typeA,*typeB;
  59   unsigned short        *ptype;
  60   unsigned short        *cTC,*cENER,*cACC,*cFREEZE,*cVCM;
  61   unsigned short        *cU1,*cU2,*cORF;
  62   /* for QMMM, atomnumber contains atomic number of the atoms */
  63   gmx_bool          *bQM;
  64   /* The range of home atoms */
  65   int           start;
  66   int           homenr;
  67   /* The lambda value used to create the contents of the struct */
  68   real          lambda;
  69 } t_mdatoms;
  70
  71 #ifdef __cplusplus
  72 }
  73 #endif
  74
  75
  76 #endif