2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
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.
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.
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.
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.
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.
36 * \brief Defines the trajectory element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
43 #include "trajectoryelement.h"
45 #include "gromacs/mdlib/mdoutf.h"
46 #include "gromacs/mdlib/stat.h"
47 #include "gromacs/mdrunutility/handlerestart.h"
48 #include "gromacs/mdtypes/inputrec.h"
52 TrajectoryElement::TrajectoryElement(
53 std::vector<SignallerCallbackPtr> signalEnergyCallbacks,
54 std::vector<SignallerCallbackPtr> signalStateCallbacks,
55 std::vector<ITrajectoryWriterClient*> writerClients,
56 FILE *fplog, int nfile, const t_filenm fnm[],
57 const MdrunOptions &mdrunOptions,
59 gmx::IMDOutputProvider *outputProvider,
60 const t_inputrec *inputrec, gmx_mtop_t *top_global,
61 const gmx_output_env_t *oenv, gmx_wallcycle *wcycle,
62 StartingBehavior startingBehavior) :
66 fplog, nfile, fnm, mdrunOptions, cr,
67 outputProvider, inputrec, top_global, oenv, wcycle,
69 nstxout_(inputrec->nstxout),
70 nstvout_(inputrec->nstvout),
71 nstfout_(inputrec->nstfout),
72 nstxoutCompressed_(inputrec->nstxout_compressed),
73 tngBoxOut_(mdoutf_get_tng_box_output_interval(outf_)),
74 tngLambdaOut_(mdoutf_get_tng_lambda_output_interval(outf_)),
75 tngBoxOutCompressed_(mdoutf_get_tng_compressed_box_output_interval(outf_)),
76 tngLambdaOutCompressed_(mdoutf_get_tng_compressed_lambda_output_interval(outf_)),
77 nstenergy_(inputrec->nstenergy),
78 signalEnergyCallbacks_(std::move(signalEnergyCallbacks)),
79 signalStateCallbacks_(std::move(signalStateCallbacks)),
81 lastStepRegistrationDone_(false),
82 writerClients_(std::move(writerClients))
85 void TrajectoryElement::signallerSetup()
88 lastStepRegistrationDone_,
89 "TrajectoryElement needs to be registered to LastStepSignaller.");
92 void TrajectoryElement::signal(Step step, Time time)
94 if (do_per_step(step, nstxout_) ||
95 do_per_step(step, nstvout_) ||
96 do_per_step(step, nstfout_) ||
97 do_per_step(step, nstxoutCompressed_) ||
98 do_per_step(step, tngBoxOut_) ||
99 do_per_step(step, tngLambdaOut_) ||
100 do_per_step(step, tngBoxOutCompressed_) ||
101 do_per_step(step, tngLambdaOutCompressed_))
103 writeStateStep_ = step;
104 for (const auto &callback : signalStateCallbacks_)
106 (*callback)(step, time);
110 if (do_per_step(step, nstenergy_) || step == lastStep_)
112 writeEnergyStep_ = step;
113 for (const auto &callback : signalEnergyCallbacks_)
115 (*callback)(step, time);
120 void TrajectoryElement::elementSetup()
122 for (auto &client : writerClients_)
124 auto callback = client->registerTrajectoryWriterCallback(
125 TrajectoryEvent::stateWritingStep);
128 runStateCallbacks_.emplace_back(std::move(callback));
130 callback = client->registerTrajectoryWriterCallback(
131 TrajectoryEvent::energyWritingStep);
134 runEnergyCallbacks_.emplace_back(std::move(callback));
136 client->trajectoryWriterSetup(outf_);
140 void TrajectoryElement::scheduleTask(
141 Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction)
143 auto writeEnergyThisStep = writeEnergyStep_ == step;
144 auto writeStateThisStep = writeStateStep_ == step;
145 if (writeEnergyThisStep || writeStateThisStep)
147 (*registerRunFunction)(std::make_unique<SimulatorRunFunction>(
148 [this, step, time, writeStateThisStep, writeEnergyThisStep]()
149 {write(step, time, writeStateThisStep, writeEnergyThisStep); }));
153 void TrajectoryElement::elementTeardown()
155 for (auto &client : writerClients_)
157 client->trajectoryWriterTeardown(outf_);
159 mdoutf_tng_close(outf_);
163 void TrajectoryElement::write(
164 Step step, Time time, bool writeState, bool writeEnergy)
168 for (auto &callback : runStateCallbacks_)
170 (*callback)(outf_, step, time);
175 for (auto &callback : runEnergyCallbacks_)
177 (*callback)(outf_, step, time);
182 SignallerCallbackPtr TrajectoryElement::registerLastStepCallback()
184 lastStepRegistrationDone_ = true;
185 return std::make_unique<SignallerCallback>(
186 [this](Step step, Time gmx_unused time){this->lastStep_ = step; });
189 void TrajectoryElementBuilder::registerSignallerClient(
190 compat::not_null<ITrajectorySignallerClient*> client)
192 signallerClients_.emplace_back(client);
195 void TrajectoryElementBuilder::registerWriterClient(
196 compat::not_null<ITrajectoryWriterClient*> client)
198 writerClients_.emplace_back(client);