include/mdebin.h

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
  16  *
  17  * If you want to redistribute modifications, please consider that
  18  * scientific software is very special. Version control is crucial -
  19  * bugs must be traceable. We will be happy to consider code for
  20  * inclusion in the official distribution, but derived work must not
  21  * be called official GROMACS. Details are found in the README & COPYING
  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
  24  * To help us fund GROMACS development, we humbly ask that you cite
  25  * the papers on the package - you can find them in the top README file.
  26  *
  27  * For more info, check our website at http://www.gromacs.org
  28  *
  29  * And Hey:
  30  * Getting the Right Output Means no Artefacts in Calculating Stuff
  31  */
  32
  33 #ifndef _mdebin_h
  34 #define _mdebin_h
  35
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include "typedefs.h"
  41 #include "sysstuff.h"
  42 #include "ebin.h"
  43 #include "enxio.h"
  44
  45 typedef struct {
  46   t_ebin *ebin;
  47   int    ie,ib,isvir,ifvir,ipres,ivir,isurft,itc,iu,imu,ivcos,ivisc;
  48   int    nE,nEg,nEc,nTC,nU;
  49   int    *igrp;
  50 } t_mdebin;
  51
  52 extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
  53                              t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
  54                              bool b14,bool bFEP,bool bPcoupl,bool
  55                              bDispCorr,bool bTriclinic,bool bNoseHoover, t_commrec *cr);
  56 /* Initiate MD energy bin and write header to energy file. */
  57
  58 extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
  59                        real tmass,int step,real time,
  60                        real ener[],
  61                        matrix box,
  62                        tensor svir,
  63                        tensor fvir,
  64                        tensor vir,
  65                        tensor pres,
  66                        t_groups *grps,
  67                        rvec mu_tot, bool bNoseHoover);
  68
  69 extern void print_ebin_header(FILE *log,int steps,real time,real lamb);
  70
  71 extern void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,bool bDihR,
  72                        FILE *log,int steps,real time,
  73                        int mode,bool bCompact,
  74                        t_mdebin *md,t_fcdata *fcd,t_atoms *atoms, t_grpopts *opts);
  75
  76 #endif  /* _mdebin_h */
  77