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37 #include "mdmodules.h"
41 #include "gromacs/applied_forces/densityfitting.h"
42 #include "gromacs/applied_forces/electricfield.h"
43 #include "gromacs/imd/imd.h"
44 #include "gromacs/mdtypes/iforceprovider.h"
45 #include "gromacs/mdtypes/imdmodule.h"
46 #include "gromacs/mdtypes/imdoutputprovider.h"
47 #include "gromacs/mdtypes/imdpoptionprovider.h"
48 #include "gromacs/mdtypes/inputrec.h"
49 #include "gromacs/options/options.h"
50 #include "gromacs/options/optionsection.h"
51 #include "gromacs/options/treesupport.h"
52 #include "gromacs/swap/swapcoords.h"
53 #include "gromacs/utility/keyvaluetree.h"
54 #include "gromacs/utility/keyvaluetreebuilder.h"
55 #include "gromacs/utility/keyvaluetreetransform.h"
56 #include "gromacs/utility/mdmodulenotification.h"
57 #include "gromacs/utility/smalloc.h"
62 class MDModules::Impl : public IMDOutputProvider
67 : densityFitting_(DensityFittingModuleInfo::create(¬ifier_)),
68 field_(createElectricFieldModule()),
69 imd_(createInteractiveMolecularDynamicsModule()),
70 swapCoordinates_(createSwapCoordinatesModule())
74 void makeModuleOptions(Options *options)
76 // Create a section for applied-forces modules
77 auto appliedForcesOptions = options->addSection(OptionSection("applied-forces"));
78 field_->mdpOptionProvider()->initMdpOptions(&appliedForcesOptions);
79 densityFitting_->mdpOptionProvider()->initMdpOptions(&appliedForcesOptions);
80 // In future, other sections would also go here.
83 // From IMDOutputProvider
84 void initOutput(FILE *fplog, int nfile, const t_filenm fnm[],
85 bool bAppendFiles, const gmx_output_env_t *oenv) override
87 field_->outputProvider()->initOutput(fplog, nfile, fnm, bAppendFiles, oenv);
88 densityFitting_->outputProvider()->initOutput(fplog, nfile, fnm, bAppendFiles, oenv);
90 void finishOutput() override
92 field_->outputProvider()->finishOutput();
93 densityFitting_->outputProvider()->finishOutput();
96 /*! \brief Manages callbacks and notifies the MD modules.
98 * \note The notifier must be constructed before the modules and shall
99 * not be destructed before the modules are destructed.
101 MdModulesNotifier notifier_;
103 std::unique_ptr<IMDModule> densityFitting_;
104 std::unique_ptr<IMDModule> field_;
105 std::unique_ptr<ForceProviders> forceProviders_;
106 std::unique_ptr<IMDModule> imd_;
107 std::unique_ptr<IMDModule> swapCoordinates_;
109 /*! \brief List of registered MDModules
111 * Note that MDModules::Impl owns this container, but it is only used by
112 * the MDModules::initForceProviders() function. To be consistent with
113 * IMDModule's vision, as indicated by its docs, we should
114 * \todo update IMDModule docs to allow nullptr return values
115 * \todo check for nullptr returned by IMDModule methods.
116 * \todo include field_ in modules_
118 std::vector< std::shared_ptr<IMDModule> > modules_;
121 MDModules::MDModules() : impl_(new Impl)
125 MDModules::~MDModules()
129 void MDModules::initMdpTransform(IKeyValueTreeTransformRules *rules)
131 auto appliedForcesScope = rules->scopedTransform("/applied-forces");
132 impl_->field_->mdpOptionProvider()->initMdpTransform(appliedForcesScope.rules());
133 impl_->densityFitting_->mdpOptionProvider()->initMdpTransform(appliedForcesScope.rules());
136 void MDModules::buildMdpOutput(KeyValueTreeObjectBuilder *builder)
138 impl_->field_->mdpOptionProvider()->buildMdpOutput(builder);
139 impl_->densityFitting_->mdpOptionProvider()->buildMdpOutput(builder);
142 void MDModules::assignOptionsToModules(const KeyValueTreeObject ¶ms,
143 IKeyValueTreeErrorHandler *errorHandler)
145 Options moduleOptions;
146 impl_->makeModuleOptions(&moduleOptions);
147 // The actual output is in the data fields of the modules that
148 // were set up in the module options.
149 assignOptionsFromKeyValueTree(&moduleOptions, params, errorHandler);
152 void MDModules::adjustInputrecBasedOnModules(t_inputrec *ir)
154 Options moduleOptions;
155 impl_->makeModuleOptions(&moduleOptions);
157 checkForUnknownOptionsInKeyValueTree(*ir->params, moduleOptions);
159 std::unique_ptr<KeyValueTreeObject> params(
160 new KeyValueTreeObject(
161 adjustKeyValueTreeFromOptions(*ir->params, moduleOptions)));
163 ir->params = params.release();
166 IMDOutputProvider *MDModules::outputProvider()
171 ForceProviders *MDModules::initForceProviders()
173 GMX_RELEASE_ASSERT(impl_->forceProviders_ == nullptr,
174 "Force providers initialized multiple times");
175 impl_->forceProviders_ = std::make_unique<ForceProviders>();
176 impl_->field_->initForceProviders(impl_->forceProviders_.get());
177 impl_->densityFitting_->initForceProviders(impl_->forceProviders_.get());
178 for (auto && module : impl_->modules_)
180 module->initForceProviders(impl_->forceProviders_.get());
182 return impl_->forceProviders_.get();
185 void MDModules::add(std::shared_ptr<gmx::IMDModule> module)
187 impl_->modules_.emplace_back(std::move(module));
190 const MdModulesNotifier &MDModules::notifier()
192 return impl_->notifier_;