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35 #include "gmxapi/md.h"
39 #include "gromacs/compat/make_unique.h"
40 #include "gromacs/mdtypes/state.h"
41 #include "gromacs/utility/keyvaluetree.h"
43 #include "gmxapi/gmxapi.h"
44 #include "gmxapi/md/mdmodule.h"
51 const char* MDHolder::api_name = MDHolder_Name;
54 class MDWorkSpec::Impl
58 * \brief container of objects glued together by the client.
60 * Note that the client can't be trusted to keep alive or destroy these,
61 * and we do not yet have sufficient abstraction layers to allow the
62 * client to interact asynchronously with code supporting MD simulation
63 * through truly separate handles to the underlying objects, so ownership
64 * is amongst the collaborators of the gmxapi::MDModule.
65 * \todo Pass factory function objects instead of shared handles.
66 * \todo Consolidate MDWorkSpec and gmxapi::Workflow under new Context umbrella.
68 std::vector< std::shared_ptr<gmxapi::MDModule> > modules;
72 MDWorkSpec::MDWorkSpec() :
73 impl_ {gmx::compat::make_unique<Impl>()}
75 GMX_ASSERT(impl_, "Expected non-null implementation object.");
78 void MDWorkSpec::addModule(std::shared_ptr<gmxapi::MDModule> module)
80 GMX_ASSERT(impl_, "Expected non-null implementation object.");
81 impl_->modules.emplace_back(std::move(module));
84 std::vector < std::shared_ptr < gmxapi::MDModule>> &MDWorkSpec::getModules()
86 GMX_ASSERT(impl_, "Expected non-null implementation object.");
87 return impl_->modules;
90 MDWorkSpec::~MDWorkSpec() = default;
92 std::shared_ptr<::gmxapi::MDWorkSpec> MDHolder::getSpec()
94 GMX_ASSERT(impl_, "Expected non-null implementation object.");
95 GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
99 std::shared_ptr<const ::gmxapi::MDWorkSpec> MDHolder::getSpec() const
101 GMX_ASSERT(impl_, "Expected non-null implementation object.");
102 GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
106 MDHolder::MDHolder() :
107 MDHolder {std::make_shared<MDWorkSpec>()}
109 GMX_ASSERT(impl_, "Expected non-null implementation object.");
110 GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
113 MDHolder::MDHolder(std::shared_ptr<MDWorkSpec> spec) :
115 impl_(std::make_shared<MDHolder::Impl>(std::move(spec)))
117 GMX_ASSERT(impl_, "Expected non-null implementation object.");
118 GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
121 MDHolder::Impl::Impl(std::shared_ptr<MDWorkSpec> &&spec) :
124 GMX_ASSERT(spec_, "Expected non-null work specification.");
127 MDHolder::MDHolder(std::string name) :
130 name_ = std::move(name);
131 GMX_ASSERT(impl_, "Expected non-null implementation object.");
132 GMX_ASSERT(impl_->spec_, "Expected non-null work specification.");
135 std::string MDHolder::name() const
141 } //end namespace gmxapi