4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
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.
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.
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.
27 * For more info, check our website at http://www.gromacs.org
30 * Getting the Right Output Means no Artefacts in Calculating Stuff
36 static char *SRCID_mdebin_h
= "$Id$";
42 #ident "@(#) mdebin.h 1.12 2/2/97"
43 #endif /* HAVE_IDENT */
51 int ie
,ib
,isvir
,ifvir
,ipres
,ivir
,isurft
,itc
,iu
,imu
,ivcos
,ivisc
;
52 int nE
,nEg
,nEc
,nTC
,nU
;
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
,bool bPcoupl
,bool
59 bDispCorr
,bool bTriclinic
,bool bNoseHoover
, t_commrec
*cr
);
60 /* Initiate MD energy bin and write header to energy file. */
62 extern void upd_mdebin(t_mdebin
*md
,FILE *fp_dgdl
,
63 real tmass
,int step
,real time
,
71 rvec mu_tot
, bool bNoseHoover
);
73 extern void print_ebin_header(FILE *log
,int steps
,real time
,
74 real lamb
,real SAfactor
);
76 extern void print_ebin(int fp_ene
,bool bEne
,bool bDR
,bool bOR
,
77 FILE *log
,int steps
,real time
,
78 int mode
,bool bCompact
,
79 t_mdebin
*md
,t_fcdata
*fcd
,t_atoms
*atoms
);
81 #endif /* _mdebin_h */