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

3 files changed, 231 insertions, 3 deletions

diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c
index 708fc3d..47f215b 100644
--- a/src/lib/tng_io.c
+++ b/src/lib/tng_io.c
@@ -5471,6 +5471,110 @@ tng_function_status tng_molecule_name_of_particle_nr_get
     return(TNG_SUCCESS);
 }
 
+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)
+{
+    int64_t cnt = 0, i, *molecule_cnt_list;
+    tng_molecule_t mol;
+    tng_atom_t atom;
+    tng_bool found = FALSE;
+
+    if(tng_data->var_num_atoms_flag)
+    {
+        molecule_cnt_list = tng_data->current_trajectory_frame_set.
+                            molecule_cnt_list;
+    }
+    else
+    {
+        molecule_cnt_list = tng_data->molecule_cnt_list;
+    }
+
+    for(i = 0; i < tng_data->n_molecules; i++)
+    {
+        mol = &tng_data->molecules[i];
+        if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr)
+        {
+            cnt += mol->n_atoms * molecule_cnt_list[i];
+            continue;
+        }
+        atom = &mol->atoms[nr % mol->n_atoms];
+        found = TRUE;
+        break;
+    }
+    if(!found)
+    {
+        return(TNG_FAILURE);
+    }
+    if(!atom->residue || atom->residue->chain)
+    {
+        return(TNG_FAILURE);
+    }
+
+    strncpy(name, atom->residue->chain->name, max_len - 1);
+    name[max_len - 1] = 0;
+
+    if(strlen(atom->residue->chain->name) > max_len - 1)
+    {
+        return(TNG_FAILURE);
+    }
+    return(TNG_SUCCESS);
+}
+
+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)
+{
+    int64_t cnt = 0, i, *molecule_cnt_list;
+    tng_molecule_t mol;
+    tng_atom_t atom;
+    tng_bool found = FALSE;
+
+    if(tng_data->var_num_atoms_flag)
+    {
+        molecule_cnt_list = tng_data->current_trajectory_frame_set.
+                            molecule_cnt_list;
+    }
+    else
+    {
+        molecule_cnt_list = tng_data->molecule_cnt_list;
+    }
+
+    for(i = 0; i < tng_data->n_molecules; i++)
+    {
+        mol = &tng_data->molecules[i];
+        if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr)
+        {
+            cnt += mol->n_atoms * molecule_cnt_list[i];
+            continue;
+        }
+        atom = &mol->atoms[nr % mol->n_atoms];
+        found = TRUE;
+        break;
+    }
+    if(!found)
+    {
+        return(TNG_FAILURE);
+    }
+    if(!atom->residue)
+    {
+        return(TNG_FAILURE);
+    }
+
+    strncpy(name, atom->residue->name, max_len - 1);
+    name[max_len - 1] = 0;
+
+    if(strlen(atom->residue->name) > max_len - 1)
+    {
+        return(TNG_FAILURE);
+    }
+    return(TNG_SUCCESS);
+}
+
 tng_function_status tng_atom_name_of_particle_nr_get
                 (const tng_trajectory_t tng_data,
                  const int64_t nr,
@@ -5519,6 +5623,54 @@ tng_function_status tng_atom_name_of_particle_nr_get
     return(TNG_SUCCESS);
 }
 
+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)
+{
+    int64_t cnt = 0, i, *molecule_cnt_list;
+    tng_molecule_t mol;
+    tng_atom_t atom;
+    tng_bool found = FALSE;
+
+    if(tng_data->var_num_atoms_flag)
+    {
+        molecule_cnt_list = tng_data->current_trajectory_frame_set.
+                            molecule_cnt_list;
+    }
+    else
+    {
+        molecule_cnt_list = tng_data->molecule_cnt_list;
+    }
+
+    for(i = 0; i < tng_data->n_molecules; i++)
+    {
+        mol = &tng_data->molecules[i];
+        if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr)
+        {
+            cnt += mol->n_atoms * molecule_cnt_list[i];
+            continue;
+        }
+        atom = &mol->atoms[nr % mol->n_atoms];
+        found = TRUE;
+        break;
+    }
+    if(!found)
+    {
+        return(TNG_FAILURE);
+    }
+
+    strncpy(type, atom->atom_type, max_len - 1);
+    type[max_len - 1] = 0;
+
+    if(strlen(atom->atom_type) > max_len - 1)
+    {
+        return(TNG_FAILURE);
+    }
+    return(TNG_SUCCESS);
+}
+
 tng_function_status tng_particle_mapping_add
                 (tng_trajectory_t tng_data,
                  const int64_t num_first_particle,
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
diff --git a/src/tests/tng_io_read_pos.c b/src/tests/tng_io_read_pos.c
index 5d3be64..54193eb 100644
--- a/src/tests/tng_io_read_pos.c
+++ b/src/tests/tng_io_read_pos.c
@@ -12,7 +12,7 @@ int main(int argc, char **argv)
     int64_t particle = 0;
     // Set a default frame range
     int first_frame = 0, last_frame = 50;
-    char name[64];
+    char atom_name[64], res_name[64];
 
     if(argc <= 1)
     {
@@ -50,10 +50,14 @@ int main(int argc, char **argv)
 
     n_frames = last_frame - first_frame + 1;
 
-    if(tng_atom_name_of_particle_nr_get(traj, particle, name, sizeof(name)) ==
+    if(tng_atom_name_of_particle_nr_get(traj, particle, atom_name,
+                                        sizeof(atom_name)) ==
+       TNG_SUCCESS &&
+       tng_residue_name_of_particle_nr_get(traj, particle, res_name,
+                                           sizeof(res_name)) ==
        TNG_SUCCESS)
     {
-        printf("Particle: %s\n", name);
+        printf("Particle: %s (%s)\n", atom_name, res_name);
     }
     else
     {