[alexxy/gromacs.git] / api / gmxapi / cpp / context.cpp

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/*! \file
 * \brief Implementation details of gmxapi::Context
 *
 * \todo Share mdrun input handling implementation via modernized modular options framework.
 * Initial implementation of `launch` relies on borrowed code from the mdrun command
 * line input processing.
 *
 * \author M. Eric Irrgang <ericirrgang@gmail.com>
 * \ingroup gmxapi
 */

#include "gmxapi/context.h"

#include <cstring>

#include <memory>
#include <utility>
#include <vector>

#include "gromacs/commandline/pargs.h"
#include "gromacs/commandline/filenm.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/mdlib/stophandler.h"
#include "gromacs/mdrunutility/logging.h"
#include "gromacs/mdrunutility/multisim.h"
#include "gromacs/mdrun/runner.h"
#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"

#include "gmxapi/exceptions.h"
#include "gmxapi/session.h"
#include "gmxapi/status.h"
#include "gmxapi/version.h"

#include "context_impl.h"
#include "createsession.h"
#include "session_impl.h"
#include "workflow.h"

namespace gmxapi
{

ContextImpl::ContextImpl()
{
    GMX_ASSERT(session_.expired(),
               "This implementation assumes an expired weak_ptr at initialization.");
}

std::shared_ptr<gmxapi::ContextImpl> ContextImpl::create()
{
    std::shared_ptr<ContextImpl> impl = std::make_shared<ContextImpl>();
    return impl;
}

std::shared_ptr<Session> ContextImpl::launch(const Workflow& work)
{
    using namespace gmx;
    // Much of this implementation is not easily testable: we need tools to inspect simulation
    // results and to modify simulation inputs.

    std::shared_ptr<Session> launchedSession = nullptr;

    // This implementation can only run one workflow at a time.
    // Check whether we are already aware of an active session.
    if (session_.expired())
    {
        // Check workflow spec, build graph for current context, launch and return new session.
        // \todo This is specific to the session implementation...
        auto        mdNode = work.getNode("MD");
        std::string filename{};
        if (mdNode != nullptr)
        {
            filename = mdNode->params();
        }

        /* As default behavior, automatically extend trajectories from the checkpoint file.
         * In the future, our API for objects used to initialize a simulation needs to address the fact that currently a
         * microstate requires data from both the TPR and checkpoint file to be fully specified. Put another way,
         * current
         * GROMACS simulations can take a "configuration" as input that does not constitute a complete microstate in
         * terms of hidden degrees of freedom (integrator/thermostat/barostat/PRNG state), but we want a clear notion of
         * a microstate for gmxapi interfaces.
         */

        // Set input TPR name
        mdArgs_.emplace_back("-s");
        mdArgs_.emplace_back(filename);

        // Set checkpoint file name
        mdArgs_.emplace_back("-cpi");
        mdArgs_.emplace_back("state.cpt");
        /* Note: we normalize the checkpoint file name, but not its full path.
         * Through version 0.0.8, gmxapi clients change working directory
         * for each session, so relative path(s) below are appropriate.
         * A future gmxapi version should avoid changing directories once the
         * process starts and instead manage files (paths) in an absolute and
         * immutable way, with abstraction provided through the Context chain-of-responsibility.
         * TODO: API abstractions for initializing simulations that may be new or partially
         * complete. Reference gmxapi milestone 13 at https://gitlab.com/gromacs/gromacs/-/issues/2585
         */

        // Create a mock argv. Note that argv[0] is expected to hold the program name.
        const int  offset = 1;
        const auto argc   = static_cast<size_t>(mdArgs_.size() + offset);
        auto       argv   = std::vector<char*>(argc, nullptr);
        // argv[0] is ignored, but should be a valid string (e.g. null terminated array of char)
        argv[0]  = new char[1];
        *argv[0] = '\0';
        for (size_t argvIndex = offset; argvIndex < argc; ++argvIndex)
        {
            const auto& mdArg = mdArgs_[argvIndex - offset];
            argv[argvIndex]   = new char[mdArg.length() + 1];
            strcpy(argv[argvIndex], mdArg.c_str());
        }

        auto mdModules = std::make_unique<MDModules>();

        const char* desc[] = { "gmxapi placeholder text" };
        if (options_.updateFromCommandLine(argc, argv.data(), desc) == 0)
        {
            return nullptr;
        }

        ArrayRef<const std::string> multiSimDirectoryNames =
                opt2fnsIfOptionSet("-multidir", ssize(options_.filenames), options_.filenames.data());
        // Set up the communicator, where possible (see docs for
        // SimulationContext).
        MPI_Comm communicator = GMX_LIB_MPI ? MPI_COMM_WORLD : MPI_COMM_NULL;
        // The SimulationContext is necessary with gmxapi so that
        // resources owned by the client code can have suitable
        // lifetime. The gmx wrapper binary uses the same infrastructure,
        // but the lifetime is now trivially that of the invocation of the
        // wrapper binary.
        SimulationContext simulationContext(communicator, multiSimDirectoryNames);


        StartingBehavior startingBehavior = StartingBehavior::NewSimulation;
        LogFilePtr       logFileGuard     = nullptr;
        gmx_multisim_t*  ms               = simulationContext.multiSimulation_.get();
        std::tie(startingBehavior, logFileGuard) =
                handleRestart(findIsSimulationMasterRank(ms, communicator), communicator, ms,
                              options_.mdrunOptions.appendingBehavior, ssize(options_.filenames),
                              options_.filenames.data());

        auto builder = MdrunnerBuilder(std::move(mdModules),
                                       compat::not_null<SimulationContext*>(&simulationContext));
        builder.addSimulationMethod(options_.mdrunOptions, options_.pforce, startingBehavior);
        builder.addDomainDecomposition(options_.domdecOptions);
        // \todo pass by value
        builder.addNonBonded(options_.nbpu_opt_choices[0]);
        // \todo pass by value
        builder.addElectrostatics(options_.pme_opt_choices[0], options_.pme_fft_opt_choices[0]);
        builder.addBondedTaskAssignment(options_.bonded_opt_choices[0]);
        builder.addUpdateTaskAssignment(options_.update_opt_choices[0]);
        builder.addNeighborList(options_.nstlist_cmdline);
        builder.addReplicaExchange(options_.replExParams);
        // Need to establish run-time values from various inputs to provide a resource handle to Mdrunner
        builder.addHardwareOptions(options_.hw_opt);
        // \todo File names are parameters that should be managed modularly through further factoring.
        builder.addFilenames(options_.filenames);
        // Note: The gmx_output_env_t life time is not managed after the call to parse_common_args.
        // \todo Implement lifetime management for gmx_output_env_t.
        // \todo Output environment should be configured outside of Mdrunner and provided as a resource.
        builder.addOutputEnvironment(options_.oenv);
        builder.addLogFile(logFileGuard.get());

        // Note, creation is not mature enough to be exposed in the external API yet.
        launchedSession = createSession(shared_from_this(), std::move(builder),
                                        std::move(simulationContext), std::move(logFileGuard));

        // Clean up argv once builder is no longer in use
        for (auto&& string : argv)
        {
            if (string != nullptr)
            {
                delete[] string;
                string = nullptr;
            }
        }
    }
    else
    {
        throw gmxapi::ProtocolError("Tried to launch a session while a session is still active.");
    }

    if (launchedSession != nullptr)
    {
        // Update weak reference.
        session_ = launchedSession;
    }
    return launchedSession;
}

// As of gmxapi 0.0.3 there is only one Context type
Context::Context() : Context{ ContextImpl::create() }
{
    GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
}

std::shared_ptr<Session> Context::launch(const Workflow& work)
{
    return impl_->launch(work);
}

Context::Context(std::shared_ptr<ContextImpl> impl) : impl_{ std::move(impl) }
{
    GMX_ASSERT(impl_, "Context requires a non-null implementation member.");
}

void Context::setMDArgs(const MDArgs& mdArgs)
{
    impl_->mdArgs_ = mdArgs;
}

Context::~Context() = default;

} // end namespace gmxapi