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37 * Declares gmx::SetAtoms.
39 * \author Paul Bauer <paul.bauer.q@gmail.com>
41 * \ingroup module_coordinateio
43 #ifndef GMX_COORDINATEIO_SETATOMS_H
44 #define GMX_COORDINATEIO_SETATOMS_H
48 #include "gromacs/coordinateio/ioutputadapter.h"
49 #include "gromacs/topology/atoms.h"
50 #include "gromacs/utility/gmxassert.h"
56 * SetAtoms class controls availability of atoms data.
58 * This modules allows the user to specify if a coordinate frame
59 * should contain the t_atoms data structure or not, and sets it in the
60 * new coordinate frame from either the current topology or from
61 * the data in the coordinate frame. The data is later used to identify
62 * if certain output file types are legal or not.
65 * \ingroup module_coordinateio
68 class SetAtoms : public IOutputAdapter
72 * Construct SetAtoms object with choice for boolean value
73 * for availability of the t_atoms struct.
75 * Can be used to initialize SetAtoms from outside of trajectoryanalysis
78 explicit SetAtoms(ChangeAtomsType atomFlag, AtomsDataPtr inputAtoms) :
79 atomFlag_(atomFlag), haveStructureFileAtoms_(false), atoms_(std::move(inputAtoms))
81 if (atoms_ != nullptr)
83 haveStructureFileAtoms_ = true;
85 if (atomFlag_ == ChangeAtomsType::Never)
87 moduleRequirements_ = CoordinateFileFlags::Base;
91 moduleRequirements_ = CoordinateFileFlags::RequireAtomInformation;
95 * Move constructor for SetAtoms.
97 SetAtoms(SetAtoms&& old) noexcept :
98 atomFlag_(old.atomFlag_),
99 haveStructureFileAtoms_(old.haveStructureFileAtoms_),
100 atoms_(std::move(old.atoms_))
104 ~SetAtoms() override {}
107 * Change coordinate frame information for output.
109 * Changes the frame t_atoms struct according to user choice and
112 * \param[in] input Coordinate frame to be modified later.
114 void processFrame(int /*framenumber*/, t_trxframe* input) override;
116 void checkAbilityDependencies(unsigned long abilities) const override;
119 //! Local function to check that we have a proper t_atoms struct available.
120 bool haveStructureFileAtoms() const { return haveStructureFileAtoms_; }
122 * Checking if t_trxframe has the atom information saved within.
124 * \param[in] input t_trxframe before we start modifying it.
126 static bool haveFrameAtoms(const t_trxframe& input);
127 //! Test if the atoms data is available for writing.
128 bool haveAtoms(const t_trxframe& input) const
130 return haveStructureFileAtoms() || haveFrameAtoms(input);
132 //! Return pointer to t_atoms.
135 GMX_RELEASE_ASSERT(haveStructureFileAtoms(), "No atoms information available");
138 //! Flag provided for setting atoms in coordinate frame from user.
139 ChangeAtomsType atomFlag_;
140 //! Flag set if input atoms have been valid from the beginning.
141 bool haveStructureFileAtoms_;
143 * Atoms information if available.
145 * Note, the module takes ownership of the information and
146 * will clean it up on exit.
149 //! Requirements obtained from user input.
150 CoordinateFileFlags moduleRequirements_;
153 //! Smart pointer to manage the object.
154 using SetAtomsPointer = std::unique_ptr<SetAtoms>;