/*
- *
- * 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.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* 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
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* 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.
- *
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, 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 http://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
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _ebin_h
#define _ebin_h
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "enxio.h"
+#include <stdio.h>
+
+#include "gromacs/fileio/enxio.h"
+#include "gromacs/legacyheaders/types/energy.h"
+#include "gromacs/utility/basedefinitions.h"
#ifdef __cplusplus
extern "C" {
/* 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;
+ int nener;
+ gmx_enxnm_t *enm;
+ gmx_int64_t nsteps;
+ gmx_int64_t nsum;
+ t_energy *e;
+ gmx_int64_t nsteps_sim;
+ gmx_int64_t nsum_sim;
+ t_energy *e_sim;
} t_ebin;
-enum { eprNORMAL, eprAVER, eprRMS, eprNR };
+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);
+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,
* calls to add_ebin.
*/
-void add_ebin(t_ebin *eb,int index,int nener,real ener[],gmx_bool bSum);
+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.
+ * 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);
+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);
+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.
}
#endif
-#endif /* _ebin_h */
+#endif /* _ebin_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff