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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"
58 * Holds all the atom property information loaded.
63 //! Default constructor.
65 //! Default destructor
69 * Get element string from atom number.
71 * \param[in] atomNumber Atomnumber to check.
72 * \returns Name of the element.
74 * \todo This should be made const once the lazy
75 * implementation is done properly for the class.
77 std::string elementFromAtomNumber(int atomNumber);
79 * Get atom number from element string.
81 * \param[in] element Name of element.
82 * \returns AtomNumber that was being looked for.
84 * \todo This should be made const once the lazy
85 * implementation is done properly for the class.
87 int atomNumberFromElement(const char* element);
89 * Set atom property based on atomname.
91 * Extract a \p value from the database. Returns true
92 * if this is successful, or false if not. Sets default value
93 * in the later case. The first time this function is called
94 * for this property the database will be initialized.
96 * \param[in] eprop Property to set.
97 * \param[in] residueName Residue name for entry.
98 * \param[in] atomName Atom name for entry.
99 * \param[out] value New value to set or default.
100 * \returns If the operation has been succesful.
102 bool setAtomProperty(int eprop, const std::string& residueName, const std::string& atomName, real* value);
104 * Get handle to property.
106 * \param[in] eprop Which property we need a handle to.
107 * \returns Pointer to property entry.
109 AtomProperty* prop(int eprop);
112 //! Implementation pointer.
115 std::unique_ptr<Impl> impl_;