Added functions to get residue and chain names from atom number.

1 files changed, 72 insertions, 0 deletions

diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h
index c00abc0..0530112 100644
--- a/src/lib/tng_io.h
+++ b/src/lib/tng_io.h
@@ -1341,6 +1341,54 @@ tng_function_status tng_molecule_name_of_particle_nr_get_
 }
 
 /**
+ * @brief Get the chain 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 chain. 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_chain_name_of_particle_nr_get
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *name,
+                 int max_len);
+tng_function_status tng_chain_name_of_particle_nr_get_
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *name,
+                 int max_len)
+{
+    return(tng_chain_name_of_particle_nr_get(tng_data, nr, name, max_len));
+}
+
+/**
+ * @brief Get the residue 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 residue. 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_residue_name_of_particle_nr_get
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *name,
+                 int max_len);
+tng_function_status tng_residue_name_of_particle_nr_get_
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *name,
+                 int max_len)
+{
+    return(tng_residue_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.
@@ -1365,6 +1413,30 @@ tng_function_status tng_atom_name_of_particle_nr_get_
 }
 
 /**
+ * @brief Get the atom type 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 type is a string, which is set to the type of the atom. Memory
+ * must be reserved beforehand.
+ * @param max_len is the maximum length of type.
+ * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (!) if a minor error
+ * has occured.
+ */
+tng_function_status tng_atom_type_of_particle_nr_get
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *type,
+                 int max_len);
+tng_function_status tng_atom_type_of_particle_nr_get_
+                (const tng_trajectory_t tng_data,
+                 const int64_t nr,
+                 char *type,
+                 int max_len)
+{
+    return(tng_atom_type_of_particle_nr_get(tng_data, nr, type, 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