From 269784a07eb61262e2ba04c23553d7070b763756 Mon Sep 17 00:00:00 2001
From: Magnus Lundborg <lundborg.magnus@gmail.com>
Date: Fri, 10 Jan 2014 16:12:11 +0100
Subject: Fixed bug in name comparisons.

Added function to get residue of atom.

diff --git a/include/tng_io.h b/include/tng_io.h
index 3b19a32..67ac563 100644
--- a/include/tng_io.h
+++ b/include/tng_io.h
@@ -2042,6 +2042,18 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add
                  tng_atom_t *atom);
 
 /**
+ * @brief Get the residue of an atom.
+ * @param tng_data the trajectory containing the atom.
+ * @param atom the atom of which to get the name.
+ * @param residue is set to the residue of the atom.
+ * @pre \code atom != 0 \endcode The atom must not be NULL.
+ * @return TNG_SUCCESS (0) if successful.
+ */
+tng_function_status tng_atom_residue_get(tng_trajectory_t tng_data,
+                                         const tng_atom_t atom,
+                                         tng_residue_t *residue);
+
+/**
  * @brief Get the name of an atom.
  * @param tng_data the trajectory containing the atom.
  * @param atom the atom of which to get the name.
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c
index e4774dd..fa98865 100644
--- a/src/lib/tng_io.c
+++ b/src/lib/tng_io.c
@@ -6976,6 +6976,19 @@ static tng_function_status tng_frame_set_finalize
 // }
 */
 
+tng_function_status tng_atom_residue_get(tng_trajectory_t tng_data,
+                                         const tng_atom_t atom,
+                                         tng_residue_t *residue)
+{
+    (void) tng_data;
+
+    TNG_ASSERT(atom, "TNG library: atom must not be NULL");
+
+    *residue = atom->residue;
+
+    return(TNG_SUCCESS);
+}
+
 tng_function_status tng_atom_name_get(tng_trajectory_t tng_data,
                                       const tng_atom_t atom,
                                       char *name,
@@ -7442,7 +7455,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_find
     for(i = 0; i < n_molecules; i++)
     {
         *molecule = &tng_data->molecules[i];
-        if(name[0] != 0 || strcmp(name, (*molecule)->name) == 0)
+        if(name[0] == 0 || strcmp(name, (*molecule)->name) == 0)
         {
             if(nr == -1 || nr == (*molecule)->id)
             {
@@ -7720,7 +7733,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find
     for(i = 0; i < n_chains; i++)
     {
         *chain = &molecule->chains[i];
-        if(name[0] != 0 || strcmp(name, (*chain)->name) == 0)
+        if(name[0] == 0 || strcmp(name, (*chain)->name) == 0)
         {
             if(nr == -1 || nr == (*chain)->id)
             {
@@ -7868,7 +7881,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_atom_find
     for(i = 0; i < n_atoms; i++)
     {
         *atom = &molecule->atoms[i];
-        if(name[0] != 0 || strcmp(name, (*atom)->name) == 0)
+        if(name[0] == 0 || strcmp(name, (*atom)->name) == 0)
         {
             if(id == -1 || id == (*atom)->id)
             {
@@ -7986,7 +7999,7 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find
     for(i = 0; i < n_residues; i++)
     {
         *residue = &chain->residues[i];
-        if(name[0] != 0 || strcmp(name, (*residue)->name) == 0)
+        if(name[0] == 0 || strcmp(name, (*residue)->name) == 0)
         {
             if(id == -1 || id == (*residue)->id)
             {
-- 
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