src/gromacs/mdtypes/awh_history.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2021, 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
  36 /*! \internal \file
  37  * \brief Defines functions of the AWH history used by modular checkpointing
  38  *
  39  * \author Pascal Merz <pascal.merz@me.com>
  40  */
  41
  42 #include "gmxpre.h"
  43
  44 #include "awh_history.h"
  45
  46 #include "gromacs/utility/strconvert.h"
  47
  48 #include "checkpointdata.h"
  49
  50 namespace gmx
  51 {
  52
  53 namespace
  54 {
  55 /*!
  56  * \brief Enum describing the contents all AWH history classes implemented in this file
  57  *        write to modular checkpoint
  58  *
  59  * When changing the checkpoint content, add a new element just above Count, and adjust the
  60  * checkpoint functionality.
  61  */
  62 enum class CheckpointVersion
  63 {
  64     Base, //!< First version of modular checkpointing
  65     Count //!< Number of entries. Add new versions right above this!
  66 };
  67 constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
  68
  69 template<CheckpointDataOperation operation>
  70 static void doCheckpoint(CheckpointData<operation> checkpointData, AwhPointStateHistory* awhPointStateHistory)
  71 {
  72     checkpointData.scalar("bias", &awhPointStateHistory->bias);
  73     checkpointData.scalar("free_energy", &awhPointStateHistory->free_energy);
  74     checkpointData.scalar("target", &awhPointStateHistory->target);
  75     checkpointData.scalar("weightsum_iteration", &awhPointStateHistory->weightsum_iteration);
  76     checkpointData.scalar("weightsum_covering", &awhPointStateHistory->weightsum_covering);
  77     checkpointData.scalar("weightsum_tot", &awhPointStateHistory->weightsum_tot);
  78     checkpointData.scalar("weightsum_ref", &awhPointStateHistory->weightsum_ref);
  79     checkpointData.scalar("last_update_index", &awhPointStateHistory->last_update_index);
  80     checkpointData.scalar("log_pmfsum", &awhPointStateHistory->log_pmfsum);
  81     checkpointData.scalar("visits_iteration", &awhPointStateHistory->visits_iteration);
  82     checkpointData.scalar("visits_tot", &awhPointStateHistory->visits_tot);
  83 }
  84
  85 template<CheckpointDataOperation operation>
  86 static void doCheckpoint(CheckpointData<operation> checkpointData, AwhBiasStateHistory* awhBiasStateHistory)
  87 {
  88     checkpointData.scalar("umbrellaGridpoint", &awhBiasStateHistory->umbrellaGridpoint);
  89     checkpointData.scalar("origin_index_updatelist", &awhBiasStateHistory->origin_index_updatelist);
  90     checkpointData.scalar("end_index_updatelist", &awhBiasStateHistory->end_index_updatelist);
  91     checkpointData.scalar("in_initial", &awhBiasStateHistory->in_initial);
  92     checkpointData.scalar("equilibrateHistogram", &awhBiasStateHistory->equilibrateHistogram);
  93     checkpointData.scalar("histSize", &awhBiasStateHistory->histSize);
  94     checkpointData.scalar("logScaledSampleWeight", &awhBiasStateHistory->logScaledSampleWeight);
  95     checkpointData.scalar("maxLogScaledSampleWeight", &awhBiasStateHistory->maxLogScaledSampleWeight);
  96     checkpointData.scalar("numUpdates", &awhBiasStateHistory->numUpdates);
  97 }
  98
  99 template<CheckpointDataOperation operation>
 100 void doCheckpoint(CheckpointData<operation>    checkpointData,
 101                   CorrelationBlockDataHistory* correlationBlockDataHistory)
 102 {
 103     checkpointData.scalar("blockSumWeight", &correlationBlockDataHistory->blockSumWeight);
 104     checkpointData.scalar("blockSumSquareWeight", &correlationBlockDataHistory->blockSumSquareWeight);
 105     checkpointData.scalar("blockSumWeightX", &correlationBlockDataHistory->blockSumWeightX);
 106     checkpointData.scalar("blockSumWeightY", &correlationBlockDataHistory->blockSumWeightY);
 107     checkpointData.scalar("sumOverBlocksSquareBlockWeight",
 108                           &correlationBlockDataHistory->sumOverBlocksSquareBlockWeight);
 109     checkpointData.scalar("sumOverBlocksBlockSquareWeight",
 110                           &correlationBlockDataHistory->sumOverBlocksBlockSquareWeight);
 111     checkpointData.scalar("sumOverBlocksBlockWeightBlockWeightX",
 112                           &correlationBlockDataHistory->sumOverBlocksBlockWeightBlockWeightX);
 113     checkpointData.scalar("sumOverBlocksBlockWeightBlockWeightY",
 114                           &correlationBlockDataHistory->sumOverBlocksBlockWeightBlockWeightY);
 115     checkpointData.scalar("blockLength", &correlationBlockDataHistory->blockLength);
 116     checkpointData.scalar("previousBlockIndex", &correlationBlockDataHistory->previousBlockIndex);
 117     checkpointData.scalar("correlationIntegral", &correlationBlockDataHistory->correlationIntegral);
 118 }
 119
 120 template<CheckpointDataOperation operation>
 121 static void doCheckpoint(CheckpointData<operation> checkpointData, CorrelationGridHistory* correlationGridHistory)
 122 {
 123     checkpointData.scalar("numCorrelationTensors", &correlationGridHistory->numCorrelationTensors);
 124     checkpointData.scalar("tensorSize", &correlationGridHistory->tensorSize);
 125     checkpointData.scalar("blockDataListSize", &correlationGridHistory->blockDataListSize);
 126
 127     int blockDataBufferSize = correlationGridHistory->blockDataBuffer.size();
 128     checkpointData.scalar("blockDataBufferSize", &blockDataBufferSize);
 129     if (operation == CheckpointDataOperation::Read)
 130     {
 131         correlationGridHistory->blockDataBuffer.resize(blockDataBufferSize);
 132     }
 133     int counter = 0;
 134     for (auto& buffer : correlationGridHistory->blockDataBuffer)
 135     {
 136         doCheckpoint(checkpointData.subCheckpointData("blockDataBuffer " + toString(counter)), &buffer);
 137         counter++;
 138     }
 139 }
 140
 141 template<CheckpointDataOperation operation>
 142 void doCheckpointData(CheckpointData<operation> checkpointData, AwhBiasHistory* awhBiasHistory)
 143 {
 144     int pointStateSize = awhBiasHistory->pointState.size();
 145     checkpointData.scalar("pointStateSize", &pointStateSize);
 146     if (operation == CheckpointDataOperation::Read)
 147     {
 148         awhBiasHistory->pointState.resize(pointStateSize);
 149     }
 150
 151     int counter = 0;
 152     for (auto& point : awhBiasHistory->pointState)
 153     {
 154         doCheckpoint(checkpointData.subCheckpointData("pointState " + toString(counter)), &point);
 155         counter++;
 156     }
 157     doCheckpoint(checkpointData.subCheckpointData("state"), &awhBiasHistory->state);
 158     doCheckpoint(checkpointData.subCheckpointData("forceCorrelationGrid"),
 159                  &awhBiasHistory->forceCorrelationGrid);
 160 }
 161 } // namespace
 162
 163 // This trips doxygen up
 164 //! \cond
 165 template<CheckpointDataOperation operation>
 166 void AwhHistory::doCheckpoint(CheckpointData<operation> checkpointData)
 167 {
 168     // Keep one version for all objects in this file
 169     checkpointVersion(&checkpointData, "AwhHistory version", c_currentVersion);
 170
 171     checkpointData.scalar("potentialOffset", &potentialOffset);
 172
 173     int biasSize = bias.size();
 174     checkpointData.scalar("biasSize", &biasSize);
 175     if (operation == CheckpointDataOperation::Read)
 176     {
 177         bias.resize(biasSize);
 178     }
 179     int counter = 0;
 180     for (auto& b : bias)
 181     {
 182         doCheckpointData(checkpointData.subCheckpointData("bias " + toString(counter)), &b);
 183         counter++;
 184     }
 185 }
 186
 187 // explicit template instantiation
 188 template void AwhHistory::doCheckpoint(CheckpointData<CheckpointDataOperation::Read>);
 189 template void AwhHistory::doCheckpoint(CheckpointData<CheckpointDataOperation::Write>);
 190 //! \endcond
 191
 192 } // namespace gmx