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37 * Implements gmx::SelectionOptionBehavior.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_selection
44 #include "selectionoptionbehavior.h"
50 #include "gromacs/options/filenameoption.h"
51 #include "gromacs/options/ioptionscontainer.h"
52 #include "gromacs/options/options.h"
53 #include "gromacs/selection/indexutil.h"
54 #include "gromacs/selection/selectioncollection.h"
55 #include "gromacs/selection/selectionfileoption.h"
56 #include "gromacs/selection/selectionoptionmanager.h"
57 #include "gromacs/topology/atoms.h"
58 #include "gromacs/topology/topology.h"
59 #include "gromacs/utility/exceptions.h"
60 #include "gromacs/utility/filestream.h"
65 /********************************************************************
69 ITopologyProvider::~ITopologyProvider() {}
71 /********************************************************************
72 * SelectionOptionBehavior
75 class SelectionOptionBehavior::Impl
78 Impl(SelectionCollection* selections, ITopologyProvider* topologyProvider) :
79 selections_(*selections), topologyProvider_(*topologyProvider), manager_(selections), grps_(nullptr)
86 gmx_ana_indexgrps_free(grps_);
90 void promptSelections()
92 const bool isInteractive = StandardInputStream::isInteractive();
94 manager_.parseRequestedFromStdin(isInteractive);
97 void initIndexGroups()
99 if (!selections_.requiresIndexGroups() && !manager_.hasRequestedSelections())
101 if (!ndxfile_.empty())
104 "NOTE: You provided an index file\n"
105 " %s\n(with -n), but it was not used by any selection.\n",
108 selections_.setIndexGroups(nullptr);
111 if (ndxfile_.empty())
113 gmx_mtop_t* top = topologyProvider_.getTopology(false);
114 gmx_ana_indexgrps_init(&grps_, top, nullptr);
118 gmx_ana_indexgrps_init(&grps_, nullptr, ndxfile_.c_str());
120 selections_.setIndexGroups(grps_);
122 void doneIndexGroups()
124 if (grps_ != nullptr)
126 selections_.setIndexGroups(nullptr);
127 gmx_ana_indexgrps_free(grps_);
132 void compileSelections()
134 const bool topRequired = selections_.requiredTopologyProperties().needsTopology;
135 gmx_mtop_t* top = topologyProvider_.getTopology(topRequired);
139 natoms = topologyProvider_.getAtomCount();
141 getMassesIfRequired(top);
142 selections_.setTopology(top, natoms);
143 selections_.compile();
144 // Situation may have changed after compilation.
145 getMassesIfRequired(top);
148 void getMassesIfRequired(gmx_mtop_t* top) const
150 const bool massRequired = selections_.requiredTopologyProperties().needsMasses;
155 // TODO: There can be some corner cases that still hit this assert
156 // when the user has not provided the topology.
157 GMX_RELEASE_ASSERT(top != nullptr, "Masses are required, but no topology is loaded");
158 for (gmx_moltype_t& moltype : top->moltype)
160 if (!moltype.atoms.haveMass)
162 atomsSetMassesBasedOnNames(&moltype.atoms, TRUE);
163 if (!moltype.atoms.haveMass)
165 GMX_THROW(InconsistentInputError(
166 "Selections require mass information for evaluation, but it is not "
167 "available in the input and could not be determined for all atoms "
168 "based on atom names."));
174 SelectionCollection& selections_;
175 ITopologyProvider& topologyProvider_;
176 SelectionOptionManager manager_;
177 //! Name of the index file (empty if no index file provided).
178 std::string ndxfile_;
179 gmx_ana_indexgrps_t* grps_;
182 SelectionOptionBehavior::SelectionOptionBehavior(SelectionCollection* selections,
183 ITopologyProvider* topologyProvider) :
184 impl_(new Impl(selections, topologyProvider))
188 SelectionOptionBehavior::~SelectionOptionBehavior() {}
190 void SelectionOptionBehavior::initOptions(IOptionsContainer* options)
192 options->addOption(FileNameOption("n")
193 .filetype(OptionFileType::Index)
195 .store(&impl_->ndxfile_)
196 .defaultBasename("index")
197 .description("Extra index groups"));
198 options->addOption(SelectionFileOption("sf"));
199 impl_->manager_.initOptions(options);
202 void SelectionOptionBehavior::initBehavior(Options* options)
204 options->addManager(&impl_->manager_);
207 void SelectionOptionBehavior::optionsFinished()
209 impl_->promptSelections();
210 impl_->compileSelections();