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37 * Implements classes in topologyinformation.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_trajectoryanalysis
44 #include "topologyinformation.h"
48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/pbcutil/rmpbc.h"
51 #include "gromacs/topology/mtop_util.h"
52 #include "gromacs/topology/topology.h"
53 #include "gromacs/utility/arrayref.h"
54 #include "gromacs/utility/exceptions.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
57 #include "gromacs/utility/unique_cptr.h"
62 TopologyInformation::TopologyInformation() :
63 hasLoadedMtop_(false),
64 expandedTopology_(nullptr),
72 TopologyInformation::~TopologyInformation() {}
74 void TopologyInformation::fillFromInputFile(const std::string& filename)
76 mtop_ = std::make_unique<gmx_mtop_t>();
77 // TODO When filename is not a .tpr, then using readConfAndAtoms
78 // would be efficient for not doing multiple conversions for
79 // makeAtomsData. However we'd also need to be able to copy the
80 // t_atoms that we'd keep, which we currently can't do.
81 // TODO Once there are fewer callers of the file-reading
82 // functionality, make them read directly into std::vector.
84 readConfAndTopology(filename.c_str(), &bTop_, mtop_.get(), &ePBC_, &x, &v, boxtop_);
85 xtop_.assign(x, x + mtop_->natoms);
86 vtop_.assign(v, v + mtop_->natoms);
89 hasLoadedMtop_ = true;
90 // TODO: Only load this here if the tool actually needs it; selections
91 // take care of themselves.
92 for (gmx_moltype_t& moltype : mtop_->moltype)
94 if (!moltype.atoms.haveMass)
96 // Try to read masses from database, be silent about missing masses
97 atomsSetMassesBasedOnNames(&moltype.atoms, FALSE);
102 const gmx_localtop_t* TopologyInformation::expandedTopology() const
104 // Do lazy initialization
105 if (expandedTopology_ == nullptr && hasTopology())
107 expandedTopology_ = std::make_unique<gmx_localtop_t>();
108 gmx_mtop_generate_local_top(*mtop_, expandedTopology_.get(), false);
111 return expandedTopology_.get();
117 //! Helps implement lazy initialization.
118 AtomsDataPtr makeAtoms(const TopologyInformation& top_)
120 AtomsDataPtr atoms(new t_atoms);
121 if (top_.hasTopology())
123 *atoms = gmx_mtop_global_atoms(top_.mtop());
127 init_atom(atoms.get());
134 const t_atoms* TopologyInformation::atoms() const
136 // Do lazy initialization
137 if (atoms_ == nullptr)
139 atoms_ = makeAtoms(*this);
145 AtomsDataPtr TopologyInformation::copyAtoms() const
147 // Note that we do not return atoms_, so that regardless of
148 // whether the user has already used it, or will use it in the
149 // future, any transformation operations on the data structure
150 // returned here cannot have unintended effects.
151 return makeAtoms(*this);
154 ArrayRef<const RVec> TopologyInformation::x() const
158 GMX_THROW(APIError("Topology coordinates requested without setting efUseTopX"));
163 ArrayRef<const RVec> TopologyInformation::v() const
167 GMX_THROW(APIError("Topology coordinates requested without setting efUseTopV"));
172 void TopologyInformation::getBox(matrix box) const
174 GMX_RELEASE_ASSERT(box != nullptr, "Must have valid box to fill");
175 copy_mat(const_cast<rvec*>(boxtop_), box);
178 const char* TopologyInformation::name() const
180 if (hasTopology() && mtop_->name)
187 gmx_rmpbc_t gmx_rmpbc_init(const gmx::TopologyInformation& topInfo)
189 GMX_RELEASE_ASSERT(topInfo.hasTopology(), "Cannot remove PBC without a topology");
191 return gmx_rmpbc_init(&topInfo.expandedTopology()->idef, topInfo.ePBC(), topInfo.mtop()->natoms);