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38 #ifndef GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
39 #define GMX_GMXPREPROCESS_GPP_ATOMTYPE_H
43 #include "gromacs/utility/arrayref.h"
44 #include "gromacs/utility/classhelpers.h"
45 #include "gromacs/utility/real.h"
50 class InteractionType;
51 struct InteractionTypeParameters;
54 /*! \libinternal \brief
55 * Storage of all atom types used during preprocessing of a simulation
58 class PreprocessingAtomTypes
61 PreprocessingAtomTypes();
63 PreprocessingAtomTypes(PreprocessingAtomTypes &&old) noexcept;
64 //! Move assignment constructor.
65 PreprocessingAtomTypes &operator=(PreprocessingAtomTypes &&old) noexcept;
67 ~PreprocessingAtomTypes();
70 * Get atom type index for atom type name if present in the database, or NOTSET.
72 * \todo The code should be changed to instead use a gmx::compat version
73 * of std::optional to return an iterator to the element being searched,
74 * or an empty optional construct if the entry has not been found.
76 * \param[in] str Input string to search type for.
77 * \returns Atomtype as integer.
79 int atomTypeFromName(const std::string &str) const;
81 //! Get number of defined atom types.
85 * Get name of atom from internal atom type number.
87 * \param[in] nt Internal number of atom type.
88 * \returns The type name.
90 const char *atomNameFromAtomType(int nt) const;
93 * Get normal mass of atom from internal atom type number.
95 * \param[in] nt Internal number of atom type.
96 * \returns The mass for the atom in state A or NOTSET.
98 real atomMassAFromAtomType(int nt) const;
101 * Get mass for B state of atom from internal atom type number.
103 * \param[in] nt Internal number of atom type.
104 * \returns The mass for the atom in state B or NOTSET.
106 real atomMassBFromAtomType(int nt) const;
109 * Get normal charge of atom from internal atom type number.
111 * \param[in] nt Internal number of atom type.
112 * \returns The charge for the atom in state A or NOTSET.
114 real atomChargeAFromAtomType(int nt) const;
117 * Get charge for B state of atom from internal atom type number.
119 * \param[in] nt Internal number of atom type.
120 * \returns The charge for the atom in state B or NOTSET.
122 real atomChargeBFromAtomType(int nt) const;
125 * Get particle type for atom type \p nt
127 * \param[in] nt Internal number of atom type.
128 * \returns The particle type or NOTSET.
130 int 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 bond atom parameter or NOTSET.
138 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 atomic number type or NOTSET.
146 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 value of the parameter or NOTSET.
155 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 Number of the type set or NOTSET
188 const InteractionType &nb,
193 * Add new atom type to 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 Number of entries in database.
203 int addType(t_symtab *tab,
206 const InteractionType &nb,
211 * Renumber existing atom type entries.
213 * \param[in] plist List of parameters.
214 * \param[in] mtop Global topology.
215 * \param[inout] wallAtomType Atom types of wall atoms, which may also be renumbered
216 * \param[in] verbose If we want to print additional info.
218 void renumberTypes(gmx::ArrayRef<InteractionTypeParameters> plist,
224 * Copy information to other structure.
226 * \param[inout] atypes Other datastructure to copy to.
228 void copyTot_atomtypes(t_atomtypes *atypes) const;
231 gmx::PrivateImplPointer<Impl> impl_;