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-rw-r--r--src/lib/tng_io.h48
1 files changed, 48 insertions, 0 deletions
diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h
index 8bda250..c00abc0 100644
--- a/src/lib/tng_io.h
+++ b/src/lib/tng_io.h
@@ -1317,6 +1317,54 @@ tng_function_status tng_atom_type_set_(tng_trajectory_t tng_data,
}
/**
+ * @brief Get the molecume name of real particle number (number in mol system).
+ * @param tng_data is the trajectory data container containing the atom.
+ * @param nr is the real number of the particle in the molecular system.
+ * @param name is a string, which is set to the name of the molecule. Memory
+ * must be reserved beforehand.
+ * @param max_len is the maximum length of name.
+ * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (!) if a minor error
+ * has occured.
+ */
+tng_function_status tng_molecule_name_of_particle_nr_get
+ (const tng_trajectory_t tng_data,
+ const int64_t nr,
+ char *name,
+ int max_len);
+tng_function_status tng_molecule_name_of_particle_nr_get_
+ (const tng_trajectory_t tng_data,
+ const int64_t nr,
+ char *name,
+ int max_len)
+{
+ return(tng_molecule_name_of_particle_nr_get(tng_data, nr, name, max_len));
+}
+
+/**
+ * @brief Get the atom name of real particle number (number in mol system).
+ * @param tng_data is the trajectory data container containing the atom.
+ * @param nr is the real number of the particle in the molecular system.
+ * @param name is a string, which is set to the name of the atom. Memory
+ * must be reserved beforehand.
+ * @param max_len is the maximum length of name.
+ * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (!) if a minor error
+ * has occured.
+ */
+tng_function_status tng_atom_name_of_particle_nr_get
+ (const tng_trajectory_t tng_data,
+ const int64_t nr,
+ char *name,
+ int max_len);
+tng_function_status tng_atom_name_of_particle_nr_get_
+ (const tng_trajectory_t tng_data,
+ const int64_t nr,
+ char *name,
+ int max_len)
+{
+ return(tng_atom_name_of_particle_nr_get(tng_data, nr, name, max_len));
+}
+
+/**
* @brief Add a particle mapping table.
* @details Each particle mapping table will be written as a separate block,
* followed by the data blocks for the corresponding particles. In most cases
contact: Jan Huwald // Impressum