From 100fb403356da3afeffd4363c14d8bf4ef4b9a40 Mon Sep 17 00:00:00 2001
From: Magnus Lundborg <lundborg.magnus@gmail.com>
Date: Thu, 28 Feb 2013 10:44:35 +0100
Subject: Added function tng_molecule_chain_find to the API.


diff --git a/include/tng_io.h b/include/tng_io.h
index 4b91f7e..d1ce168 100644
--- a/include/tng_io.h
+++ b/include/tng_io.h
@@ -923,6 +923,26 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data,
                                          int64_t cnt);
 
 /**
+ * @brief Find a chain in a molecule.
+ * @param tng_data is the trajectory data container containing the molecule..
+ * @param molecule is the molecule in which to search for the chain.
+ * @param name is a string containing the name of the chain. If name is empty
+ * only id will be used for finding the chain.
+ * @param id is the id of the chain to look for. If id is -1 only the name of
+ * the chain will be used for finding the chain.
+ * @param chain is a pointer to the chain if it was found - otherwise 0.
+ * @return TNG_SUCCESS (0) if the chain is found or TNG_FAILURE (1) if the
+ * chain is not found.
+ * @details If name is an empty string and id is -1 the first chain will be
+ * found.
+ */
+tng_function_status tng_molecule_chain_find(tng_trajectory_t tng_data,
+                                            tng_molecule_t molecule,
+                                            const char *name,
+                                            int64_t id,
+                                            tng_chain_t *chain);
+
+/**
  * @brief Add a chain to a molecule.
  * @param tng_data is the trajectory data container containing the molecule..
  * @param molecule is the molecule to add a chain to.
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c
index 5f85d18..b4a65ae 100644
--- a/src/lib/tng_io.c
+++ b/src/lib/tng_io.c
@@ -24,7 +24,6 @@
 #include "md5.h"
 
 
-
 struct tng_bond {
     /** One of the atoms of the bond */
     int64_t from_atom_id;
@@ -5757,10 +5756,37 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data,
     return(TNG_SUCCESS);
 }
 
+tng_function_status tng_molecule_chain_find(tng_trajectory_t tng_data,
+                                            tng_molecule_t molecule,
+                                            const char *name,
+                                            int64_t id,
+                                            tng_chain_t *chain)
+{
+    int i, n_chains;
+    
+    n_chains = molecule->n_chains;
+    
+    for(i = 0; i < n_chains; i++)
+    {
+        *chain = &molecule->chains[i];
+        if(name[0] != 0 || strcmp(name, (*chain)->name) == 0)
+        {
+            if(id == -1 || id == (*chain)->id)
+            {
+                return(TNG_SUCCESS);
+            }
+        }
+    }
+    
+    *chain = 0;
+    
+    return(TNG_FAILURE);
+}
+
 tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data,
-                                              tng_molecule_t molecule,
-                                              const char *name,
-                                              tng_chain_t *chain)
+                                           tng_molecule_t molecule,
+                                           const char *name,
+                                           tng_chain_t *chain)
 {
     tng_chain_t new_chains;
 
@@ -11568,6 +11594,23 @@ tng_function_status tng_molecule_cnt_set_(tng_trajectory_t tng_data,
     return(tng_molecule_cnt_set(tng_data, molecule, *cnt));
 }
 
+tng_function_status tng_molecule_chain_find_(tng_trajectory_t tng_data,
+                                             tng_molecule_t molecule,
+                                             const char *name,
+                                             int64_t id,
+                                             tng_chain_t *chain,
+                                             int name_len)
+{
+    char *n = malloc(name_len + 1);
+    tng_function_status stat;
+    
+    strncpy(n, name, name_len);
+    n[name_len] = 0;
+    stat = tng_molecule_chain_find(tng_data, molecule, n, id, chain);
+    free(n);
+    return(stat);
+}
+
 tng_function_status tng_molecule_chain_add_(tng_trajectory_t tng_data,
                                             tng_molecule_t molecule,
                                             const char *name,
-- 
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