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37 #ifndef GMX_TOPOLOGY_ATOMPROP_H
38 #define GMX_TOPOLOGY_ATOMPROP_H
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/real.h"
59 * Holds all the atom property information loaded.
64 //! Default constructor.
66 //! Default destructor
70 * Get element string from atom number.
72 * \param[in] atomNumber Atomnumber to check.
73 * \returns Name of the element.
75 * \todo This should be made const once the lazy
76 * implementation is done properly for the class.
78 std::string elementFromAtomNumber(int atomNumber);
80 * Get atom number from element string.
82 * \param[in] element Name of element.
83 * \returns AtomNumber that was being looked for.
85 * \todo This should be made const once the lazy
86 * implementation is done properly for the class.
88 int atomNumberFromElement(const char* element);
90 * Set atom property based on atomname.
92 * Extract a \p value from the database. Returns true
93 * if this is successful, or false if not. Sets default value
94 * in the later case. The first time this function is called
95 * for this property the database will be initialized.
97 * \param[in] eprop Property to set.
98 * \param[in] residueName Residue name for entry.
99 * \param[in] atomName Atom name for entry.
100 * \param[out] value New value to set or default.
101 * \returns If the operation has been succesful.
103 bool setAtomProperty(int eprop, const std::string& residueName, const std::string& atomName, real* value);
105 * Get handle to property.
107 * \param[in] eprop Which property we need a handle to.
108 * \returns Pointer to property entry.
110 AtomProperty* prop(int eprop);
111 //! Get handle to residuetype library.
112 ResidueType* restype();
115 //! Implementation pointer.
118 std::unique_ptr<Impl> impl_;