include/mdebin.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   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
  16  * modify it under the terms of the GNU General Public License
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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   bool   bConstr;
  60   bool   bConstrVir;
  61   bool   bTricl;
  62   bool   bDynBox;
  63   int    f_nre;
  64   int    epc;
  65   int    etc;
  66   int    nCrmsd;
  67   bool   bEner[F_NRE];
  68   bool   bEInd[egNR];
  69   char   **print_grpnms;
  70 } t_mdebin;
  71
  72 extern t_mdebin
  73 *init_mdebin(ener_file_t fp_ene,
  74              const gmx_mtop_t *mtop,
  75              const t_inputrec *ir);
  76 /* Initiate MD energy bin and write header to energy file. */
  77
  78 FILE *open_dhdl(const char *filename,t_inputrec *ir,const output_env_t oenv);
  79 /* Open the dhdl file for output */
  80
  81 extern void upd_mdebin(t_mdebin *md,FILE *fp_dhdl,
  82                        bool bSum,
  83                        double time,
  84                        real tmass,
  85                        gmx_enerdata_t *enerd,
  86                        t_state *state,
  87                        matrix  lastbox,
  88                        tensor svir,
  89                        tensor fvir,
  90                        tensor vir,
  91                        tensor pres,
  92                        gmx_ekindata_t *ekind,
  93                        rvec mu_tot,
  94                        gmx_constr_t constr);
  95
  96 extern void upd_mdebin_step(t_mdebin *md);
  97 /* Updates only the step count in md */
  98
  99 extern void print_ebin_header(FILE *log,gmx_large_int_t steps,double time,real lamb);
 100
 101 extern void print_ebin(ener_file_t fp_ene,bool bEne,bool bDR,bool bOR,
 102                        FILE *log,
 103                        gmx_large_int_t step,double time,
 104                        int mode,bool bCompact,
 105                        t_mdebin *md,t_fcdata *fcd,
 106                        gmx_groups_t *groups,t_grpopts *opts);
 107
 108 extern void
 109 init_energyhistory(energyhistory_t * enerhist);
 110
 111 extern void
 112 update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
 113
 114 extern void
 115 restore_energyhistory_from_state(t_mdebin * mdebin,energyhistory_t * enerhist);
 116
 117 #endif  /* _mdebin_h */
 118