include/types/mdatom.h

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