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37 /*! \libinternal \file
39 * Declares PreprocessingAtomType.
41 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
42 * \author Paul Bauer <paul.bauer.q@gmail.com>
44 * \ingroup module_preprocessing
46 #ifndef GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
47 #define GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
55 #include "gromacs/utility/real.h"
60 class InteractionOfType;
61 struct InteractionsOfType;
63 enum class ParticleType : int;
70 /*! \libinternal \brief
71 * Storage of all atom types used during preprocessing of a simulation
74 class PreprocessingAtomTypes
77 PreprocessingAtomTypes();
79 PreprocessingAtomTypes(PreprocessingAtomTypes&& old) noexcept;
80 //! Move assignment constructor.
81 PreprocessingAtomTypes& operator=(PreprocessingAtomTypes&& old) noexcept;
83 ~PreprocessingAtomTypes();
86 * Get atom type index for atom type name if present in the database, or empty optional.
88 * \todo The code should be changed to instead use a gmx::compat version
89 * of std::optional to return an iterator to the element being searched,
90 * or an empty optional construct if the entry has not been found.
92 * \param[in] str Input string to search type for.
93 * \returns Optional atomtype as integer.
95 std::optional<int> atomTypeFromName(const std::string& str) const;
97 //! Get number of defined atom types.
101 * Get name of atom from internal atom type number.
103 * \param[in] nt Internal number of atom type.
104 * \returns The optional type name.
106 std::optional<const char*> atomNameFromAtomType(int nt) const;
109 * Get normal mass of atom from internal atom type number.
111 * \param[in] nt Internal number of atom type.
112 * \returns The optional mass for the atom.
114 std::optional<real> atomMassFromAtomType(int nt) const;
117 * Get normal charge of atom from internal atom type number.
119 * \param[in] nt Internal number of atom type.
120 * \returns The optional charge for the atom.
122 std::optional<real> atomChargeFromAtomType(int nt) const;
125 * Get particle type for atom type \p nt
127 * \param[in] nt Internal number of atom type.
128 * \returns The optional particle type.
130 std::optional<ParticleType> atomParticleTypeFromAtomType(int nt) const;
133 * Get bond atom parameter of atom from internal atom type number.
135 * \param[in] nt Internal number of atom type.
136 * \returns The optional bond atom parameter.
138 std::optional<int> bondAtomTypeFromAtomType(int nt) const;
141 * Get atomic number of atom from internal atom type number.
143 * \param[in] nt Internal number of atom type.
144 * \returns The optional atomic number type.
146 std::optional<int> atomNumberFromAtomType(int nt) const;
149 * Get the value of \p param of type \p nt.
151 * \param[in] param The parameter value to find.
152 * \param[in] nt The number of the type.
153 * \returns The optional value of the parameter.
155 std::optional<real> atomNonBondedParamFromAtomType(int nt, int param) const;
158 * If a value is within the range of the current types or not.
160 * \param[in] nt Value to check.
161 * \returns True if value is in range.
163 bool isSet(int nt) const;
166 * Print data to file.
168 * \param[in] out File pointer.
170 void printTypes(FILE* out);
173 * Set the values of an existing atom type \p nt.
175 * \param[in] nt Type that should be set.
176 * \param[in] tab Symbol table.
177 * \param[in] a Atom information.
178 * \param[in] name Atom name.
179 * \param[in] nb Nonbonded parameters.
180 * \param[in] bondAtomType What kind of bonded interactions are there.
181 * \param[in] atomNumber Atomic number of the entry.
182 * \returns Optional number of the type set.
184 std::optional<int> setType(int nt,
187 const std::string& name,
188 const InteractionOfType& nb,
193 * Add a unique type to the database.
195 * \param[in] tab Symbol table.
196 * \param[in] a Atom information.
197 * \param[in] name Atom name.
198 * \param[in] nb Nonbonded parameters.
199 * \param[in] bondAtomType What kind of bonded interactions are there.
200 * \param[in] atomNumber Atomic number of the entry.
201 * \returns Index to the type in the database. If the type shares
202 * a name with an existing type, return the index of that type.
204 int addType(t_symtab* tab,
206 const std::string& name,
207 const InteractionOfType& nb,
212 * Renumber existing atom type entries.
214 * \param[in] plist List of parameters.
215 * \param[in] mtop Global topology.
216 * \param[inout] wallAtomType Atom types of wall atoms, which may also be renumbered
217 * \param[in] verbose If we want to print additional info.
219 void renumberTypes(gmx::ArrayRef<InteractionsOfType> plist, gmx_mtop_t* mtop, int* wallAtomType, bool verbose);
222 * Copy information to other structure.
224 * \param[inout] atypes Other datastructure to copy to.
226 void copyTot_atomtypes(t_atomtypes* atypes) const;
230 //! Pimpl that holds the data.
231 std::unique_ptr<Impl> impl_;