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/*
*
* 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 _ebin_h
#define _ebin_h
#include "sysstuff.h"
#include "typedefs.h"
#include "enxio.h"
#ifdef __cplusplus
extern "C" {
#endif
/* This is a running averaging structure ('energy bin') for use during mdrun. */
typedef struct {
int nener;
gmx_enxnm_t *enm;
gmx_large_int_t nsteps;
gmx_large_int_t nsum;
t_energy *e;
gmx_large_int_t nsteps_sim;
gmx_large_int_t nsum_sim;
t_energy *e_sim;
} t_ebin;
enum { eprNORMAL, eprAVER, eprRMS, eprNR };
t_ebin *mk_ebin(void);
/* Create an energy bin */
int get_ebin_space(t_ebin *eb,int nener,const char *enm[],const char *unit);
/* Create space in the energy bin and register names.
* The enm array must be static, because the contents are not copied,
* but only the pointers.
* Function returns an index number that must be used in subsequent
* calls to add_ebin.
*/
void add_ebin(t_ebin *eb,int index,int nener,real ener[],gmx_bool bSum);
/* Add nener reals (eg. energies, box-lengths, pressures) to the
* energy bin at position index.
* If bSum is TRUE then the reals are also added to the sum
* and sum of squares.
*/
void ebin_increase_count(t_ebin *eb,gmx_bool bSum);
/* Increase the counters for the sums.
* This routine should be called AFTER all add_ebin calls for this step.
*/
void reset_ebin_sums(t_ebin *eb);
/* Reset the average and fluctuation sums */
void pr_ebin(FILE *fp,t_ebin *eb,int index,int nener,int nperline,
int prmode,gmx_bool bPrHead);
/* Print the contents of the energy bin. If nener = -1 ALL energies from
* index to the end will be printed. We will print nperline entries on a text
* line (advisory <= 5). prmode may be any of the above listed enum values.
* tsteps is used only when eprAVER or eprRMS is set.
* If bPrHead than the header is printed.
*/
#ifdef __cplusplus
}
#endif
#endif /* _ebin_h */
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