include/mdebin.h

   1 /*
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   3  *                This source code is part of
   4  *
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  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 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 typedef struct {
  54   t_ebin *ebin;
  55   int    ie,iconrmsd,ib,ivol,idens,ipv;
  56   int    isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,itcb,iu,imu;
  57   int    ivcos,ivisc;
  58   int    nE,nEg,nEc,nTC,nTCP,nU,nNHC;
  59   int    *igrp;
  60   char   **grpnms;
  61   int    mde_n,mdeb_n;
  62   real   *tmp_r;
  63   rvec   *tmp_v;
  64   bool   bConstr;
  65   bool   bConstrVir;
  66   bool   bTricl;
  67   bool   bDynBox;
  68   bool   bNHC_trotter;
  69   bool   bMTTK;
  70   int    f_nre;
  71   int    epc;
  72   tensor ref_p;
  73   int    etc;
  74   int    nCrmsd;
  75   bool   bEner[F_NRE];
  76   bool   bEInd[egNR];
  77   char   **print_grpnms;
  78 } t_mdebin;
  79
  80 extern t_mdebin
  81 *init_mdebin(ener_file_t fp_ene,
  82              const gmx_mtop_t *mtop,
  83              const t_inputrec *ir);
  84 /* Initiate MD energy bin and write header to energy file. */
  85
  86 FILE *open_dhdl(const char *filename,t_inputrec *ir,const output_env_t oenv);
  87 /* Open the dhdl file for output */
  88
  89 extern void upd_mdebin(t_mdebin *md,FILE *fp_dhdl,
  90                        bool bSum,
  91                        double time,
  92                        real tmass,
  93                        gmx_enerdata_t *enerd,
  94                        t_state *state,
  95                        matrix  lastbox,
  96                        tensor svir,
  97                        tensor fvir,
  98                        tensor vir,
  99                        tensor pres,
 100                        gmx_ekindata_t *ekind,
 101                        rvec mu_tot,
 102                        gmx_constr_t constr);
 103
 104 extern void upd_mdebin_step(t_mdebin *md);
 105 /* Updates only the step count in md */
 106
 107 extern void print_ebin_header(FILE *log,gmx_large_int_t steps,double time,real lamb);
 108
 109 extern void print_ebin(ener_file_t fp_ene,bool bEne,bool bDR,bool bOR,
 110                        FILE *log,
 111                        gmx_large_int_t step,double time,
 112                        int mode,bool bCompact,
 113                        t_mdebin *md,t_fcdata *fcd,
 114                        gmx_groups_t *groups,t_grpopts *opts);
 115
 116 extern void
 117 init_energyhistory(energyhistory_t * enerhist);
 118
 119 extern void
 120 update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
 121
 122 extern void
 123 restore_energyhistory_from_state(t_mdebin * mdebin,energyhistory_t * enerhist);
 124
 125 #ifdef __cplusplus
 126 }
 127 #endif
 128
 129 #endif  /* _mdebin_h */
 130