1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
|
/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _mdebin_h
#define _mdebin_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "typedefs.h"
#include "sysstuff.h"
#include "ebin.h"
#include "enxio.h"
#include "types/state.h"
typedef struct {
t_ebin *ebin;
int ie,iconrmsd,ib,isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,iu,imu;
int ivcos,ivisc;
int nE,nEg,nEc,nTC,nU;
int *igrp;
} t_mdebin;
extern t_mdebin
*init_mdebin(int fp_ene,
const gmx_mtop_t *mtop,
const t_inputrec *ir);
/* Initiate MD energy bin and write header to energy file. */
extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
bool bSum,
real tmass,int step,real time,
gmx_enerdata_t *enerd,
t_state *state,
matrix lastbox,
tensor svir,
tensor fvir,
tensor vir,
tensor pres,
gmx_ekindata_t *ekind,
rvec mu_tot,
gmx_constr_t constr);
extern void print_ebin_header(FILE *log,int steps,real time,real lamb);
extern void print_ebin(int fp_ene,bool bEne,bool bDR,bool bOR,
FILE *log,int step,int nsteps,real time,
int mode,bool bCompact,
t_mdebin *md,t_fcdata *fcd,
gmx_groups_t *groups,t_grpopts *opts);
extern void
init_energyhistory(energyhistory_t * enerhist);
extern void
update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
extern void
restore_energyhistory_from_state(t_mdebin * mdebin,energyhistory_t * enerhist);
#endif /* _mdebin_h */
|
