include/mdebin.h

   1 /*
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   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _mdebin_h
  37 #define _mdebin_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include "typedefs.h"
  44 #include "sysstuff.h"
  45 #include "ebin.h"
  46 #include "enxio.h"
  47 #include "types/state.h"
  48
  49 typedef struct {
  50   t_ebin *ebin;
  51   int    ie,iconrmsd,ib,ivol,idens,ipv;
  52   int    isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,iu,imu;
  53   int    ivcos,ivisc;
  54   int    nE,nEg,nEc,nTC,nU;
  55   int    *igrp;
  56   char   **grpnms;
  57   real   *tmp_r;
  58   rvec   *tmp_v;
  59 } t_mdebin;
  60
  61 extern t_mdebin
  62 *init_mdebin(int fp_ene,
  63              const gmx_mtop_t *mtop,
  64              const t_inputrec *ir);
  65 /* Initiate MD energy bin and write header to energy file. */
  66
  67 FILE *open_dhdl(const char *filename,t_inputrec *ir);
  68 /* Open the dhdl file for output */
  69
  70 extern void upd_mdebin(t_mdebin *md,FILE *fp_dhdl,
  71                        bool bSum,
  72                        double time,
  73                        real tmass,
  74                        gmx_enerdata_t *enerd,
  75                        t_state *state,
  76                        matrix  lastbox,
  77                        tensor svir,
  78                        tensor fvir,
  79                        tensor vir,
  80                        tensor pres,
  81                        gmx_ekindata_t *ekind,
  82                        rvec mu_tot,
  83                        gmx_constr_t constr);
  84
  85 extern void upd_mdebin_step(t_mdebin *md);
  86 /* Updates only the step count in md */
  87
  88 extern void print_ebin_header(FILE *log,gmx_step_t steps,double time,real lamb);
  89
  90 extern void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,
  91                        FILE *log,
  92                        gmx_step_t step,double time,
  93                        int mode,bool bCompact,
  94                        t_mdebin *md,t_fcdata *fcd,
  95                        gmx_groups_t *groups,t_grpopts *opts);
  96
  97 extern void
  98 init_energyhistory(energyhistory_t * enerhist);
  99
 100 extern void
 101 update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
 102
 103 extern void
 104 restore_energyhistory_from_state(t_mdebin * mdebin,energyhistory_t * enerhist);
 105
 106 #endif  /* _mdebin_h */
 107