1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 2017,2018,2019, by the GROMACS development team, led by 5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 6 * and including many others, as listed in the AUTHORS file in the 7 * top-level source directory and at http://www.gromacs.org. 8 * 9 * GROMACS is free software; you can redistribute it and/or 10 * modify it under the terms of the GNU Lesser General Public License 11 * as published by the Free Software Foundation; either version 2.1 12 * of the License, or (at your option) any later version. 13 * 14 * GROMACS is distributed in the hope that it will be useful, 15 * but WITHOUT ANY WARRANTY; without even the implied warranty of 16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 17 * Lesser General Public License for more details. 18 * 19 * You should have received a copy of the GNU Lesser General Public 20 * License along with GROMACS; if not, see 21 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 23 * 24 * If you want to redistribute modifications to GROMACS, please 25 * consider that scientific software is very special. Version 26 * control is crucial - bugs must be traceable. We will be happy to 27 * consider code for inclusion in the official distribution, but 28 * derived work must not be called official GROMACS. Details are found 29 * in the README & COPYING files - if they are missing, get the 30 * official version at http://www.gromacs.org. 31 * 32 * To help us fund GROMACS development, we humbly ask that you cite 33 * the research papers on the package. Check out http://www.gromacs.org. 34 */ 35 #ifndef GMX_MDLIB_EXPANDED_H 36 #define GMX_MDLIB_EXPANDED_H 37 38 #include <stdio.h> 39 40 #include "gromacs/math/vectypes.h" 41 #include "gromacs/utility/basedefinitions.h" 42 43 struct df_history_t; 44 struct gmx_enerdata_t; 45 struct t_expanded; 46 struct t_extmass; 47 struct t_inputrec; 48 struct t_lambda; 49 struct t_mdatoms; 50 struct t_simtemp; 51 class t_state; 52 53 void init_npt_masses(const t_inputrec* ir, t_state* state, t_extmass* MassQ, gmx_bool bInit); 54 55 void init_expanded_ensemble(gmx_bool bStateFromCP, const t_inputrec* ir, df_history_t* dfhist); 56 57 int ExpandedEnsembleDynamics(FILE* log, 58 const t_inputrec* ir, 59 const gmx_enerdata_t* enerd, 60 t_state* state, 61 t_extmass* MassQ, 62 int fep_state, 63 df_history_t* dfhist, 64 int64_t step, 65 rvec* v, 66 const t_mdatoms* mdatoms); 67 68 void PrintFreeEnergyInfoToFile(FILE* outfile, 69 const t_lambda* fep, 70 const t_expanded* expand, 71 const t_simtemp* simtemp, 72 const df_history_t* dfhist, 73 int fep_state, 74 int frequency, 75 int64_t step); 76 77 #endif 78