include/mdebin.h

   1 /*
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  36
  37 #ifndef _mdebin_h
  38 #define _mdebin_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include "typedefs.h"
  45 #include "sysstuff.h"
  46 #include "ebin.h"
  47 #include "enxio.h"
  48
  49 typedef struct {
  50   t_ebin *ebin;
  51   int    ie,ib,isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,iu,imu,ivcos,ivisc;
  52   int    nE,nEg,nEc,nTC,nU;
  53   int    *igrp;
  54 } t_mdebin;
  55
  56 extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
  57                              t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
  58                              bool b14,bool bFEP,int epcoupl,bool
  59                              bDispCorr,bool bTriclinic,int etcoupl,
  60                              t_commrec *cr);
  61 /* Initiate MD energy bin and write header to energy file. */
  62
  63 extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
  64                        real tmass,int step,real time,
  65                        real ener[],
  66                        t_state *state,
  67                        tensor svir,
  68                        tensor fvir,
  69                        tensor vir,
  70                        tensor pres,
  71                        t_groups *grps,
  72                        rvec mu_tot);
  73
  74 extern void print_ebin_header(FILE *log,int steps,real time,real lamb);
  75
  76 extern void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,bool bDihR,
  77                        FILE *log,int steps,real time,
  78                        int mode,bool bCompact,
  79                        t_mdebin *md,t_fcdata *fcd,t_atoms *atoms, t_grpopts *opts);
  80
  81 #endif  /* _mdebin_h */
  82