From 5ea15b21f5d497df39c021b4af854bf73db2e4b9 Mon Sep 17 00:00:00 2001
From: Magnus Lundborg <lundborg.magnus@gmail.com>
Date: Tue, 26 Nov 2013 10:41:17 +0100
Subject: Added functions tng_molecule_alloc() and tng_molecule_free()


diff --git a/include/tng_io.h b/include/tng_io.h
index 7028bdc..4d456bb 100644
--- a/include/tng_io.h
+++ b/include/tng_io.h
@@ -1358,6 +1358,28 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_frame_range_get
                  int64_t *last_frame);
 
 /**
+ * @brief Allocate memory for and setup a molecule container.
+ * @param tng_data is a trajectory data container.
+ * @param molecule_p is a pointer to molecule to allocate and initialise.
+ * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+ * error has occured.
+ */
+tng_function_status DECLSPECDLLEXPORT tng_molecule_alloc(const tng_trajectory_t tng_data,
+                                                         tng_molecule_t *molecule_p);
+
+/**
+ * @brief Clean up a molecule container and free its allocated memory.
+ * @param tng_data is a trajectory data container.
+ * @param molecule_p is the molecule to destroy.
+ * @details All allocated memory in the data structure is freed and also the memory
+ * of the molecule itself.
+ * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+ * error has occured.
+ */
+tng_function_status DECLSPECDLLEXPORT tng_molecule_free(const tng_trajectory_t tng_data,
+                                                        tng_molecule_t *molecule_p);
+
+/**
  * @brief Setup a molecule container.
  * @param tng_data is a trajectory data container.
  * @param molecule is the molecule to initialise. Memory must be preallocated.
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c
index 5349f20..ce1732c 100644
--- a/src/lib/tng_io.c
+++ b/src/lib/tng_io.c
@@ -7720,6 +7720,38 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add
     return(stat);
 }
 
+tng_function_status DECLSPECDLLEXPORT tng_molecule_alloc(const tng_trajectory_t tng_data,
+                                                         tng_molecule_t *molecule_p)
+{
+    *molecule_p = malloc(sizeof(struct tng_molecule));
+    if(!*molecule_p)
+    {
+        printf("TNG library: Cannot allocate memory (%lu bytes). %s: %d\n",
+               sizeof(struct tng_molecule), __FILE__, __LINE__);
+        return(TNG_CRITICAL);
+    }
+
+    tng_molecule_init(tng_data, *molecule_p);
+    
+    return(TNG_SUCCESS);
+}
+
+tng_function_status DECLSPECDLLEXPORT tng_molecule_free(const tng_trajectory_t tng_data,
+                                                        tng_molecule_t *molecule_p)
+{
+    if(!*molecule_p)
+    {
+        return(TNG_SUCCESS);
+    }
+
+    tng_molecule_destroy(tng_data, *molecule_p);
+
+    free(*molecule_p);
+    *molecule_p = 0;
+
+    return(TNG_SUCCESS);
+}
+
 tng_function_status DECLSPECDLLEXPORT tng_molecule_init(const tng_trajectory_t tng_data,
                                                         tng_molecule_t molecule)
 {
-- 
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