2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
41 #include "visibility.h"
46 #include "types/state.h"
52 /* The functions & data structures here determine the content for outputting
53 the .edr file; the file format and actual writing is done with functions
56 /* forward declaration */
57 typedef struct t_mde_delta_h_coll t_mde_delta_h_coll;
59 /* This is the collection of energy averages collected during mdrun, and to
60 be written out to the .edr file. */
64 int ie,iconrmsd,ib,ivol,idens,ipv,ienthalpy;
65 int isvir,ifvir,ipres,ivir,isurft,ipc,itemp,itc,itcb,iu,imu;
67 int nE,nEg,nEc,nTC,nTCP,nU,nNHC;
77 gmx_bool bNHC_trotter;
78 gmx_bool bPrintNHChains;
80 gmx_bool bMu; /* true if dipole is calculated */
90 gmx_bool bEner[F_NRE];
94 FILE *fp_dhdl; /* the dhdl.xvg output file */
95 t_mde_delta_h_coll *dhc; /* the delta U components (raw data + histogram) */
99 t_mdebin *init_mdebin(ener_file_t fp_ene,
100 const gmx_mtop_t *mtop,
101 const t_inputrec *ir,
103 /* Initiate MD energy bin and write header to energy file. */
106 FILE *open_dhdl(const char *filename,const t_inputrec *ir,
107 const output_env_t oenv);
108 /* Open the dhdl file for output */
110 /* update the averaging structures. Called every time
111 the energies are evaluated. */
113 void upd_mdebin(t_mdebin *md,
118 gmx_enerdata_t *enerd,
127 gmx_ekindata_t *ekind,
129 gmx_constr_t constr);
132 void upd_mdebin_step(t_mdebin *md);
133 /* Updates only the step count in md */
136 void print_ebin_header(FILE *log,gmx_large_int_t steps,double time,real lamb);
139 void print_ebin(ener_file_t fp_ene,gmx_bool bEne,gmx_bool bDR,gmx_bool bOR,
141 gmx_large_int_t step,double time,
142 int mode,gmx_bool bCompact,
143 t_mdebin *md,t_fcdata *fcd,
144 gmx_groups_t *groups,t_grpopts *opts);
148 /* Between .edr writes, the averages are history dependent,
149 and that history needs to be retained in checkpoints.
150 These functions set/read the energyhistory_t structure
151 that is written to checkpoints in checkpoint.c */
153 /* Set the energyhistory_t data structure from a mdebin structure */
155 void update_energyhistory(energyhistory_t * enerhist,t_mdebin * mdebin);
157 /* Read the energyhistory_t data structure to a mdebin structure*/
159 void restore_energyhistory_from_state(t_mdebin * mdebin,
160 energyhistory_t * enerhist);
166 #endif /* _mdebin_h */