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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
51 #include "gromacs/utility/classhelpers.h"
52 #include "gromacs/utility/real.h"
57 class InteractionOfType;
58 struct InteractionsOfType;
67 /*! \libinternal \brief
68 * Storage of all atom types used during preprocessing of a simulation
71 class PreprocessingAtomTypes
74 PreprocessingAtomTypes();
76 PreprocessingAtomTypes(PreprocessingAtomTypes&& old) noexcept;
77 //! Move assignment constructor.
78 PreprocessingAtomTypes& operator=(PreprocessingAtomTypes&& old) noexcept;
80 ~PreprocessingAtomTypes();
83 * Get atom type index for atom type name if present in the database, or NOTSET.
85 * \todo The code should be changed to instead use a gmx::compat version
86 * of std::optional to return an iterator to the element being searched,
87 * or an empty optional construct if the entry has not been found.
89 * \param[in] str Input string to search type for.
90 * \returns Atomtype as integer.
92 int atomTypeFromName(const std::string& str) const;
94 //! Get number of defined atom types.
98 * Get name of atom from internal atom type number.
100 * \param[in] nt Internal number of atom type.
101 * \returns The type name.
103 const char* atomNameFromAtomType(int nt) const;
106 * Get normal mass of atom from internal atom type number.
108 * \param[in] nt Internal number of atom type.
109 * \returns The mass for the atom or NOTSET.
111 real atomMassFromAtomType(int nt) const;
114 * Get normal charge of atom from internal atom type number.
116 * \param[in] nt Internal number of atom type.
117 * \returns The charge for the atom or NOTSET.
119 real atomChargeFromAtomType(int nt) const;
122 * Get particle type for atom type \p nt
124 * \param[in] nt Internal number of atom type.
125 * \returns The particle type or NOTSET.
127 int atomParticleTypeFromAtomType(int nt) const;
130 * Get bond atom parameter of atom from internal atom type number.
132 * \param[in] nt Internal number of atom type.
133 * \returns The bond atom parameter or NOTSET.
135 int bondAtomTypeFromAtomType(int nt) const;
138 * Get atomic number of atom from internal atom type number.
140 * \param[in] nt Internal number of atom type.
141 * \returns The atomic number type or NOTSET.
143 int atomNumberFromAtomType(int nt) const;
146 * Get the value of \p param of type \p nt.
148 * \param[in] param The parameter value to find.
149 * \param[in] nt The number of the type.
150 * \returns The value of the parameter or NOTSET.
152 real atomNonBondedParamFromAtomType(int nt, int param) const;
155 * If a value is within the range of the current types or not.
157 * \param[in] nt Value to check.
158 * \returns True if value is in range.
160 bool isSet(int nt) const;
163 * Print data to file.
165 * \param[in] out File pointer.
167 void printTypes(FILE* out);
170 * Set the values of an existing atom type \p nt.
172 * \param[in] nt Type that should be set.
173 * \param[in] tab Symbol table.
174 * \param[in] a Atom information.
175 * \param[in] name Atom name.
176 * \param[in] nb Nonbonded parameters.
177 * \param[in] bondAtomType What kind of bonded interactions are there.
178 * \param[in] atomNumber Atomic number of the entry.
179 * \returns Number of the type set or NOTSET
184 const std::string& name,
185 const InteractionOfType& nb,
190 * Add new atom type to database.
192 * \param[in] tab Symbol table.
193 * \param[in] a Atom information.
194 * \param[in] name Atom name.
195 * \param[in] nb Nonbonded parameters.
196 * \param[in] bondAtomType What kind of bonded interactions are there.
197 * \param[in] atomNumber Atomic number of the entry.
198 * \returns Number of entries in database.
200 int addType(t_symtab* tab,
202 const std::string& name,
203 const InteractionOfType& nb,
208 * Renumber existing atom type entries.
210 * \param[in] plist List of parameters.
211 * \param[in] mtop Global topology.
212 * \param[inout] wallAtomType Atom types of wall atoms, which may also be renumbered
213 * \param[in] verbose If we want to print additional info.
215 void renumberTypes(gmx::ArrayRef<InteractionsOfType> plist, gmx_mtop_t* mtop, int* wallAtomType, bool verbose);
218 * Copy information to other structure.
220 * \param[inout] atypes Other datastructure to copy to.
222 void copyTot_atomtypes(t_atomtypes* atypes) const;
226 //! Pimpl that holds the data.
227 gmx::PrivateImplPointer<Impl> impl_;