Added getNumFrames to c++ header. Fixed indentations

1 files changed, 1259 insertions, 1249 deletions

diff --git a/include/tng_io.hpp b/include/tng_io.hpp
index 4e420b0..34bfb9a 100644
--- a/include/tng_io.hpp
+++ b/include/tng_io.hpp
@@ -15,1054 +15,1064 @@ typedef class Molecule * Molecule_t;
 
 class Trajectory {
 private:
-	tng_trajectory_t traj;
-	tng_function_status status;
+    tng_trajectory_t traj;
+    tng_function_status status;
 public:
-		/**
- * @brief Add a molecule to the trajectory.
- * @param name is a pointer to the string containing the name of the new molecule.
- * @param molecule is a pointer to the newly created molecule.
- * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
- * error has occured.
- */
-
-	tng_function_status addMolecule(const char *, Molecule_t);
-	friend class Atom;
-	friend class Residue;
-	friend class Chain;
-	friend class Molecule;
-
-	//! Normal constructor
-	Trajectory()
-	{ status = tng_trajectory_init(&traj); }
-
-	//! Copy constructor
-	Trajectory(Trajectory * src)
-	{ status = tng_trajectory_init_from_src(traj,&src->traj); }
-
-	//! Detructor
-	~Trajectory()
-	{ status = tng_trajectory_destroy(&traj); }
-
-	//! Status
-	tng_function_status getStatus()
-	{ return status; }
-
-
-	/**
-	* @brief Get the name of the input file.
-	* @param file_name the string to fill with the name of the input file,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for file_name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getInputFile (char *file_name, const int max_len)
-	{
-		return status = tng_input_file_get(traj, file_name,   max_len);
-	}
-
-	/**
-	* @brief Set the name of the input file.
-	* @param file_name the name of the input file.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setInputFile(const char *file_name)
-	{
-		return status = tng_input_file_set(traj, file_name);
-	}
-
-
-	/**
-	* @brief Get the name of the output file.
-	* @param file_name the string to fill with the name of the output file,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for file_name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getOutputFile(char *file_name, const int max_len)
-	{
-		return status = tng_output_file_get(traj, file_name, max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the output file.
-	* @param tng_data the trajectory of which to set the output file name.
-	* @param file_name the name of the output file.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setOutputFile(const char *file_name)
-	{
-		return status = tng_output_file_set(traj, file_name);
-	}
-
-
-	/**
-	* @brief Get the name of the program used when creating the trajectory.
-	* @param name the string to fill with the name of the program,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getFirstProgramName(char *name, const int max_len)
-	{
-		return status = tng_first_program_name_get(traj,name,max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the program used when creating the trajectory..
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setFirstProgramName(const char *new_name)
-	{
-		return status = tng_first_program_name_set(traj, new_name);
-	}
-
-
-	/**
-	* @brief Get the name of the program used when last modifying the trajectory.
-	* @param name the string to fill with the name of the program,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getLastProgramName(char *name, const int max_len)
-	{
-		return status = tng_last_program_name_get(traj, name, max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the program used when last modifying the trajectory.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setLastProgramName(const char *new_name)
-	{
-		return status = tng_last_program_name_set(traj, new_name);
-	}
-
-
-	/**
-	* @brief Get the name of the user who created the trajectory.
-	* @param name the string to fill with the name of the user,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getFirstUserName(char *name, const int max_len)
-	{
-		return status = tng_first_user_name_get(traj,name, max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the user who created the trajectory.
-	* @param tng_data the trajectory of which to set the user name.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setFirstUserName(const char *new_name)
-	{
-		return status = tng_first_user_name_set(traj, new_name);
-	}
-
-
-	/**
-	* @brief Get the name of the user who last modified the trajectory.
-	* @param tng_data the trajectory of which to get the user name.
-	* @param name the string to fill with the name of the user,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getLastUserName(char *name, const int max_len)
-	{
-		return status = tng_last_user_name_get(traj,name,max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the user who last modified the trajectory.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setLastUserName(const char *new_name)
-	{
-		return status = tng_last_user_name_set(traj,new_name);
-	}
-
-
-
-	/**
-	* @brief Get the name of the computer used when creating the trajectory.
-	* @param name the string to fill with the name of the computer,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getFirstComputerName(char *name, const int max_len)
-	{
-		return status = tng_first_computer_name_get(traj, name, max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the computer used when creating the trajectory.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setFirstComputerName(const char *new_name)
-	{
-		return status = tng_first_computer_name_set(traj, new_name);
-	}
-
-
-	/**
-	* @brief Get the name of the computer used when last modifying the trajectory.
-	* @param name the string to fill with the name of the computer,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getLastComputerName(char *name, const int max_len)
-	{
-		return status = tng_last_computer_name_get(traj,name,max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the computer used when last modifying the trajectory.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setLastComputerName(const char *new_name)
-	{
-		return status = tng_last_computer_name_set(traj,new_name);
-	}
-
-
-	/**
-	* @brief Get the pgp_signature of the user creating the trajectory.
-	* @param signature the string to fill with the signature,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getFirstSignature(char *signature, const int max_len)
-	{
-		return status = tng_last_computer_name_get(traj, signature,max_len);
-	}
-
-
-	/**
-	* @brief Set the pgp_signature of the user creating the trajectory.
-	* @param tng_data the trajectory of which to set the computer name.
-	* @param signature is a string containing the pgp_signature.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setFirstSignature(const char *signature)
-	{
-		return status = tng_first_signature_set(traj, signature);
-	}
-
-
-	/**
-	* @brief Get the pgp_signature of the user last modifying the trajectory.
-	* @param signature the string to fill with the signature,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getLastSignature(char *signature, const int max_len)
-	{
-		return status = tng_first_signature_get(traj, signature, max_len);
-	}
-
-
-	/**
-	* @brief Set the pgp_signature of the user last modifying the trajectory.
-	* @param signature is a string containing the pgp_signature.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setLastSignature(const char *signature)
-	{
-		return status = tng_last_signature_set(traj, signature);
-	}
-
-
-	/**
-	* @brief Get the name of the forcefield used in the trajectory.
-	* @param name the string to fill with the name of the forcefield,
-	* memory must be allocated before.
-	* @param max_len maximum char length of the string, i.e. how much memory has
-	* been reserved for name. This includes \0 terminating character.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred (source string longer than destination string).
-	*/
-	tng_function_status getForcefieldName(char *name, const int max_len)
-	{
-		return status = tng_last_signature_get(traj,name,max_len);
-	}
-
-
-	/**
-	* @brief Set the name of the forcefield used in the trajectory.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setForcefieldName(const char *new_name)
-	{
-		return status = tng_forcefield_name_set(traj, new_name);
-	}
-
-
-	/**
-	* @brief Get the medium stride length of the trajectory.
-	* @param len is pointing to a value set to the stride length.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getMediumStrideLength(int64_t *len)
-	{
-		return status = tng_medium_stride_length_get(traj,len);
-	}
-
-
-	/**
-	* @brief Set the medium stride length of the trajectory.
-	* @param len is the wanted medium stride length.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred.
-	*/
-	tng_function_status setMediumStrideLength(const int64_t len)
-	{
-		return status = tng_medium_stride_length_set(traj,len);
-	}
-
-
-	/**
-	* @brief Get the long stride length of the trajectory.
-	* @param len is pointing to a value set to the stride length.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getLongStrideLength(int64_t *len)
-	{
-		return status = tng_long_stride_length_get(traj, len);
-	}
-
-
-	/**
-	* @brief Set the long stride length of the trajectory.
-	* @param len is the wanted long stride length.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred.
-	*/
-	tng_function_status setLongStrideLength(const int64_t len)
-	{
-		return status = tng_long_stride_length_set(traj,len);
-	}
-
-
-	/**
-	* @brief Get the length of the input file.
-	* @param tng_data is the trajectory from which to get the input file length.
-	* @param len is pointing to a value set to the file length.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getInputFileLen(int64_t *len)
-	{
-		return status = tng_input_file_len_get(traj, len);
-	}
-
-
-	/**
-	* @brief Get the current number of particles.
-	* @param n is pointing to a value set to the number of particles.
-	* @details If variable number of particles are used this function will return
-	* the number of particles in the current frame set.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getNumParticles(int64_t *n)
-	{
-		return status = tng_num_particles_get(traj, n);
-	}
-
-
-
-
-	/**
-	* @brief Get the current total number of molecules.
-	* @param n is pointing to a value set to the number of molecules.
-	* @details If variable number of particles are used this function will return
-	* the total number of molecules in the current frame set.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getNumMolecules(int64_t *n)
-	{
-		return status = tng_num_molecules_get(traj,n);
-	}
-
-
-
-	/**
-	* @brief Get the number of frames per frame set.
-	* per frame set.
-	* @param n is pointing to a value set to the number of frames per frame set.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getNumFramesPerFrameSet(int64_t *n)
-	{
-		return status = tng_num_frames_per_frame_set_get(traj,n);
-	}
-
-        /**
-        * @brief Set the number of frames per frame set.
-        * @param n is the number of frames per frame set.
-        * @details This does not affect already existing frame sets. For
-        * consistency the number of frames per frame set should be set
-        * betfore creating any frame sets.
-        * @return TNG_SUCCESS (0) if successful.
-        */
-        tng_function_status setNumFramesPerFrameSet(const int64_t n)
-        {
-                return status = tng_num_frames_per_frame_set_set(traj,n);
-        }
-
-	/**
-	* @brief Get the number of frame sets.
-	* @param tng_data is the trajectory from which to get the number of frame sets.
-	* @param n is pointing to a value set to the number of frame sets.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getNumFrameSets(int64_t *n)
-	{
-		return status = tng_num_frame_sets_get(traj, n);
-	}
-
-
-	/**
-	* @brief Get the current trajectory frame set.
-	* @param frame_set_p will be set to point at the memory position of
-	* the found frame set.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getCurrentFrameSet(tng_trajectory_frame_set_t *frame_set_p)
-	{
-		return status = tng_current_frame_set_get(traj, frame_set_p);
-	}
-
-
-	/**
-	* @brief Find the requested frame set number.
-	* @param tng_data is the trajectory from which to get the frame set.
-	* @param nr is the frame set number to search for.
-	* @details tng_data->current_trajectory_frame_set will contain the
-	* found trajectory if successful.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status findFrameSetNr(const int64_t nr)
-	{
-		return status = tng_frame_set_nr_find(traj,nr);
-	}
-
-
-	/**
-	* @brief Find the frame set containing a specific frame.
-	* @param frame is the frame number to search for.
-	* @details tng_data->current_trajectory_frame_set will contain the
-	* found trajectory if successful.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status findFrameSetOfFrame(const int64_t frame)
-	{
-		return status = tng_frame_set_of_frame_find(traj, frame);
-	}
-
-
-	/**
-	* @brief Get the file position of the next frame set in the input file.
-	* @param frame_set is the frame set of which to get the position of the
-	* following frame set.
-	* @param pos is pointing to a value set to the file position.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getFrameSetNextFrameSetFilePos
-		(const tng_trajectory_frame_set_t frame_set,int64_t *pos)
-	{
-		return status = tng_frame_set_next_frame_set_file_pos_get(traj,frame_set,pos );
-	}
-
-	/**
-	* @brief Get the file position of the previous frame set in the input file.
-	* @param frame_set is the frame set of which to get the position of the
-	* previous frame set.
-	* @param pos is pointing to a value set to the file position.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getFrameSetPrevFrameSetFilePos
-		(const tng_trajectory_frame_set_t frame_set,int64_t *pos)
-	{
-		return status = tng_frame_set_prev_frame_set_file_pos_get(traj, frame_set, pos);
-	}
-
-
-	/**
-	* @brief Get the first and last frames of the frame set.
-	* @param frame_set is the frame set of which to get the frame range.
-	* @param first_frame is set to the first frame of the frame set.
-	* @param last_frame is set to the last frame of the frame set.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getFrameSetFrameRange
-		(const tng_trajectory_frame_set_t frame_set,
-		int64_t *first_frame,
-		int64_t *last_frame)
-	{
-		return status = tng_frame_set_frame_range_get(traj,frame_set, first_frame, last_frame);
-	}
-
-
-	/**
-	* @brief Get the molecume name of real particle number (number in mol system).
-	* @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 molecule. 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 getMoleculeNameOfParticleNr
-		(const int64_t nr,char *name,int max_len)
-	{
-		return status = tng_molecule_name_of_particle_nr_get(traj,nr,name,max_len);
-
-	}
-
-
-	/**
-	* @brief Get the chain name of real particle number (number in mol system).
-	* @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 getChainNameOfParticleNr
-		(const int64_t nr,char *name,int max_len)
-	{
-		return status = tng_chain_name_of_particle_nr_get(traj, nr, name, max_len);
-	}
-
-
-	/**
-	* @brief Get the residue name of real particle number (number in mol system).
-	* @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 getResidueNameOfParticleNr
-		(const int64_t nr,char *name,int max_len)
-	{
-		return status = tng_residue_name_of_particle_nr_get(traj,nr,name,max_len);
-	}
-
-
-	/**
-	* @brief Get the atom name of real particle number (number in mol system).
-	* @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 atom. 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 getAtomNameOfParticleNr
-		(const int64_t nr,char *name,int max_len)
-	{
-		return status = tng_atom_name_of_particle_nr_get(traj, nr,name,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
-	* there is one particle mapping block for each thread writing the trajectory.
-	* @details The mapping information is added to the currently active frame set
-	* of tng_data
-	* @param first_particle_number is the first particle number of this mapping
-	* block.
-	* @param n_particles is the number of particles in this mapping block.
-	* @param mapping_table is a list of the real particle numbers (i.e. the numbers
-	* used in the molecular system). The list is n_particles long.
-	* @details mapping_table[0] is the real particle number of the first particle
-	* in the following data blocks.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status addParticleMapping
-		(const int64_t first_particle_number,
-		const int64_t n_particles,
-		const int64_t *mapping_table)
-	{
-		return status = tng_particle_mapping_add(traj,first_particle_number,n_particles,mapping_table );
-	}
-
-
-	/**
-	* @brief Read the header blocks from the input_file of tng_data.
-	* @details The trajectory blocks must be read separately and iteratively in chunks
-	* to fit in memory.
-	* @details tng_data->input_file_path specifies
-	* which file to read from. If the file (input_file) is not open it will be
-	* opened.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status readFileHeaders(const tng_hash_mode hash_mode)
-	{
-		return status = tng_file_headers_read(traj, hash_mode);
-	}
-
-
-	/**
-	* @brief Write the header blocks to the output_file of tng_data.
-	* @details The trajectory blocks must be written separately and iteratively in chunks
-	* to fit in memory.
-	* @details tng_data->output_file_path
-	* specifies which file to write to. If the file (output_file) is not open it
-	* will be opened.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status writeFileHeaders(const tng_hash_mode hash_mode)
-	{
-		return status = tng_file_headers_write(traj, hash_mode);
-	}
-
-
-
-	/**
-	* @brief Read one (the next) block (of any kind) from the input_file of tng_data.
-	* which file to read from. If the file (input_file) is not open it will be
-	* opened.
-	* @param block_data is a pointer to the struct which will be populated with the
-	* data.
-	* @details If block_data->input_file_pos > 0 it is the position from where the
-	* reading starts otherwise it starts from the current position.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status readNextBlock(const tng_hash_mode hash_mode, tng_gen_block_t block_data)
-	{
-		return status = tng_block_read_next(traj,block_data, hash_mode);
-	}
-
-
-
-	/**
-	* @brief Read one (the next) frame set, including mapping and related data blocks
-	* from the input_file of tng_data.
-	* which file to read from. If the file (input_file) is not open it will be
-	* opened.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status readNextFrameSet(const tng_hash_mode hash_mode)
-	{
-		return status = tng_frame_set_read_next(traj, hash_mode);
-	}
-
-
-	/**
-	* @brief Write one frame set, including mapping and related data blocks
-	* to the output_file of tng_data.
-	* @details  tng_data->output_file_path specifies
-	* which file to write to. If the file (output_file) is not open it will be
-	* opened.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status writeFrameSet(const tng_hash_mode hash_mode)
-	{
-		return status = tng_frame_set_write(traj, hash_mode);
-	}
-
-
-	/**
-	* @brief Create and initialise a frame set.
-	* @param first_frame is the first frame of the frame set.
-	* @param n_frames is the number of frames in the frame set.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status newFrameSet(const int64_t first_frame,
-		const int64_t n_frames)
-	{
-		return status =  tng_frame_set_new(traj, first_frame,n_frames);
-	}
-
-
-	/**
-	* @brief Add a non-particle dependent data block.
-	* @param id is the block ID of the block to add.
-	* @param block_name is a descriptive name of the block to add
-	* @param datatype is the datatype of the data in the block (e.g. int/float)
-	* @param block_type_flag indicates if this is a non-trajectory block (added
-	* directly to tng_data) or if it is a trajectory block (added to the
-	* frame set)
-	* @param n_frames is the number of frames of the data block (automatically
-	* set to 1 if adding a non-trajectory data block)
-	* @param n_values_per_frame is how many values a stored each frame (e.g. 9
-	* for a box shape block)
-	* @param stride_length is how many frames are between each entry in the
-	* data block
-	* @param codec_id is the ID of the codec to compress the data.
-	* @param new_data is an array of data values to add.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status addDataBlock(const int64_t id,
-		const char *block_name,
-		const tng_data_type datatype,
-		const tng_block_type block_type_flag,
-		int64_t n_frames,
-		const int64_t n_values_per_frame,
-		const int64_t stride_length,
-		const int64_t codec_id,
-		void *new_data)
-	{
-		return status = tng_data_block_add(traj, id,block_name,
-			datatype,block_type_flag, n_frames,
-			n_values_per_frame, stride_length,
-			codec_id, new_data);
-	}
-
-
-	/**
-	* @brief Add a particle dependent data block.
-	* @param id is the block ID of the block to add.
-	* @param block_name is a descriptive name of the block to add
-	* @param datatype is the datatype of the data in the block (e.g. int/float)
-	* @param block_type_flag indicates if this is a non-trajectory block (added
-	* directly to tng_data) or if it is a trajectory block (added to the
-	* frame set)
-	* @param n_frames is the number of frames of the data block (automatically
-	* set to 1 if adding a non-trajectory data block)
-	* @param n_values_per_frame is how many values a stored each frame (e.g. 9
-	* for a box shape block)
-	* @param stride_length is how many frames are between each entry in the
-	* data block
-	* @param first_particle_number is the number of the first particle stored
-	* in this data block
-	* @param n_particles is the number of particles stored in this data block
-	* @param codec_id is the ID of the codec to compress the data.
-	* @param new_data is an array of data values to add.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status addParticleDataBlock(const int64_t id,
-		const char *block_name,
-		const tng_data_type datatype,
-		const tng_block_type block_type_flag,
-		int64_t n_frames,
-		const int64_t n_values_per_frame,
-		const int64_t stride_length,
-		const int64_t first_particle_number,
-		const int64_t n_particles,
-		const int64_t codec_id,
-		void *new_data)
-	{
-		return status = tng_particle_data_block_add(traj,id,	block_name,
-			datatype, block_type_flag, n_frames,n_values_per_frame,
-			stride_length,first_particle_number,n_particles,
-			codec_id, new_data);
-	}
-
-
-	/**
-	* @brief Write data of one trajectory frame to the output_file of tng_data.
-	* @param frame_nr is the index number of the frame to write.
-	* @param block_id is the ID of the data block to write the data to.
-	* @param data is an array of data to write. The length of the array should
-	* equal n_values_per_frame.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status writeFrameData(const int64_t frame_nr,
-		const int64_t block_id,
-		const void *data,
-		const tng_hash_mode hash_mode)
-	{
-		return status = tng_frame_data_write(traj,frame_nr,block_id,data,hash_mode);
-	}
-
-
-	/**
-	* @brief Write particle data of one trajectory frame to the output_file of
-	* tng_data.
-	* @param frame_nr is the index number of the frame to write.
-	* @param block_id is the ID of the data block to write the data to.
-	* @param val_first_particle is the number of the first particle in the data
-	* array.
-	* @param val_n_particles is the number of particles in the data array.
-	* @param data is a 1D-array of data to write. The length of the array should
-	* equal n_particles * n_values_per_frame.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status writeFrameParticleData(const int64_t frame_nr,
-		const int64_t block_id,
-		const int64_t val_first_particle,
-		const int64_t val_n_particles,
-		const void *data,
-		const tng_hash_mode hash_mode)
-	{
-		return status = tng_frame_particle_data_write(traj,frame_nr,block_id,val_first_particle,val_n_particles,data,hash_mode);
-	}
-
-
-	/**
-	* @brief Free data is an array of values (2D).
-	* @param values is the 2D array to free and will be set to 0 afterwards.
-	* @param n_frames is the number of frames in the data array.
-	* @param n_values_per_frame is the number of values per frame in the data array.
-	* @param type is the data type of the data in the array (e.g. int/float/char).
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status freeDataValues(union data_values **values,
-		const int64_t n_frames,
-		const int64_t n_values_per_frame,
-		const tng_data_type type)
-	{
-		return status = tng_data_values_free(traj, values, n_frames,n_values_per_frame,type);
-	}
-
-
-	/**
-	* @brief Free data is an array of values (3D).
-	* @param values is the array to free and will be set to 0 afterwards.
-	* @param n_frames is the number of frames in the data array.
-	* @param n_particles is the number of particles in the data array.
-	* @param n_values_per_frame is the number of values per frame in the data array.
-	* @param type is the data type of the data in the array (e.g. int/float/char).
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status freeParticleDataValues(union data_values ***values,
-		const int64_t n_frames,
-		const int64_t n_particles,
-		const int64_t n_values_per_frame,
-		const tng_data_type type)
-	{
-		return status = tng_particle_data_values_free(traj, values,n_frames,n_particles,n_values_per_frame,type);
-	}
-
-
-	/**
-	* @brief Retrieve non-particle data, from the last read frame set.
-	* which file to read from. If the file (input_file) is not open it will be
-	* opened.
-	* @param block_id is the id number of the particle data block to read.
-	* @param values is a pointer to a 2-dimensional array (memory unallocated), which
-	* will be filled with data. The array will be sized
-	* (n_frames * n_values_per_frame).
-	* Since ***values is allocated in this function it is the callers
-	* responsibility to free the memory.
-	* @param n_frames is set to the number of particles in the returned data. This is
-	* needed to properly reach and/or free the data afterwards.
-	* @param n_values_per_frame is set to the number of values per frame in the data.
-	* This is needed to properly reach and/or free the data afterwards.
-	* @param type is set to the data type of the data in the array.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getData(const int64_t block_id,
-	union data_values ***values,
-		int64_t *n_frames,
-		int64_t *n_values_per_frame,
-		tng_data_type *type)
-	{
-		return status = tng_data_get(traj,block_id,values,n_frames,n_values_per_frame,type);
-	}
-
-
-	/**
-	* @brief Read and retrieve non-particle data, in a specific interval.
-	* which file to read from. If the file (input_file) is not open it will be
-	* opened.
-	* @param block_id is the id number of the particle data block to read.
-	* @param start_frame_nr is the index number of the first frame to read.
-	* @param end_frame_nr is the index number of the last frame to read.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @param values is a pointer to a 2-dimensional array (memory unallocated), which
-	* will be filled with data. The array will be sized
-	* (n_frames * n_values_per_frame).
-	* Since ***values is allocated in this function it is the callers
-	* responsibility to free the memory.
-	* @param n_values_per_frame is set to the number of values per frame in the data.
-	* This is needed to properly reach and/or free the data afterwards.
-	* @param type is set to the data type of the data in the array.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getDataInterval(const int64_t block_id,
-		const int64_t start_frame_nr,
-		const int64_t end_frame_nr,
-		const tng_hash_mode hash_mode,
-	union data_values ***values,
-		int64_t *n_values_per_frame,
-		tng_data_type *type)
-	{
-		return status = tng_data_interval_get(traj, block_id,start_frame_nr,end_frame_nr,hash_mode,values,n_values_per_frame,type);
-	}
-
-
-	/**
-	* @brief Retrieve particle data, from the last read frame set.
-	* @details The particle dimension of the returned values array is translated
-	* to real particle numbering, i.e. the numbering of the actual molecular
-	* system.
-	* specifies which file to read from. If the file (input_file) is not open it
-	* will be opened.
-	* @param block_id is the id number of the particle data block to read.
-	* @param values is a pointer to a 3-dimensional array (memory unallocated), which
-	* will be filled with data. The array will be sized
-	* (n_frames * n_particles * n_values_per_frame).
-	* Since ****values is allocated in this function it is the callers
-	* responsibility to free the memory.
-	* @param n_frames is set to the number of particles in the returned data. This is
-	* needed to properly reach and/or free the data afterwards.
-	* @param n_particles is set to the number of particles in the returned data. This is
-	* needed to properly reach and/or free the data afterwards.
-	* @param n_values_per_frame is set to the number of values per frame in the data.
-	* This is needed to properly reach and/or free the data afterwards.
-	* @param type is set to the data type of the data in the array.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getParticleData(const int64_t block_id,
-	union data_values ****values,
-		int64_t *n_frames,
-		int64_t *n_particles,
-		int64_t *n_values_per_frame,
-		tng_data_type *type)
-	{
-		return status = (tng_particle_data_get(traj, block_id, values, n_frames,
-			n_particles, n_values_per_frame, type));
-	}
-
-
-
-	/**
-	* @brief Read and retrieve particle data, in a specific interval.
-	* @details The particle dimension of the returned values array is translated
-	* to real particle numbering, i.e. the numbering of the actual molecular
-	* system.
-	* @param block_id is the id number of the particle data block to read.
-	* @param start_frame_nr is the index number of the first frame to read.
-	* @param end_frame_nr is the index number of the last frame to read.
-	* @param hash_mode is an option to decide whether to use the md5 hash or not.
-	* If hash_mode == TNG_USE_HASH the md5 hash in the file will be
-	* compared to the md5 hash of the read contents to ensure valid data.
-	* @param values is a pointer to a 3-dimensional array (memory unallocated), which
-	* will be filled with data. The array will be sized
-	* (n_frames * n_particles * n_values_per_frame).
-	* Since ****values is allocated in this function it is the callers
-	* responsibility to free the memory.
-	* @param n_particles is set to the number of particles in the returned data. This is
-	* needed to properly reach and/or free the data afterwards.
-	* @param n_values_per_frame is set to the number of values per frame in the data.
-	* This is needed to properly reach and/or free the data afterwards.
-	* @param type is set to the data type of the data in the array.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getParticleDataInterval(const int64_t block_id,
-		const int64_t start_frame_nr,
-		const int64_t end_frame_nr,
-		const tng_hash_mode hash_mode,
-	union data_values ****values,
-		int64_t *n_particles,
-		int64_t *n_values_per_frame,
-		tng_data_type *type)
-	{
-		return status = (tng_particle_data_interval_get(traj, block_id, start_frame_nr,
-			end_frame_nr, hash_mode, values,
-			n_particles, n_values_per_frame,
-			type));
-	}
-
-
-	/** @brief Get the date and time of initial file creation in ISO format (string).
-	*  @param time is a pointer to the string in which the date will be stored. Memory
-	must be reserved beforehand.
-	* @return TNG_SUCCESS (0) if successful.
-	*/
-	tng_function_status getStrTime(char *time)
-	{
-		return status = tng_time_get_str(traj, time);
-	}
+    /**
+    * @brief Add a molecule to the trajectory.
+    * @param name is a pointer to the string containing the name of the new molecule.
+    * @param molecule is a pointer to the newly created molecule.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+
+    tng_function_status addMolecule(const char *, Molecule_t);
+    friend class Atom;
+    friend class Residue;
+    friend class Chain;
+    friend class Molecule;
+
+    //! Normal constructor
+    Trajectory()
+    { status = tng_trajectory_init(&traj); }
+
+    //! Copy constructor
+    Trajectory(Trajectory * src)
+    { status = tng_trajectory_init_from_src(traj,&src->traj); }
+
+    //! Detructor
+    ~Trajectory()
+    { status = tng_trajectory_destroy(&traj); }
+
+    //! Status
+    tng_function_status getStatus()
+    { return status; }
+
+
+    /**
+    * @brief Get the name of the input file.
+    * @param file_name the string to fill with the name of the input file,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for file_name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getInputFile (char *file_name, const int max_len)
+    {
+        return status = tng_input_file_get(traj, file_name,   max_len);
+    }
+
+    /**
+    * @brief Set the name of the input file.
+    * @param file_name the name of the input file.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setInputFile(const char *file_name)
+    {
+        return status = tng_input_file_set(traj, file_name);
+    }
+
+
+    /**
+    * @brief Get the name of the output file.
+    * @param file_name the string to fill with the name of the output file,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for file_name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getOutputFile(char *file_name, const int max_len)
+    {
+        return status = tng_output_file_get(traj, file_name, max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the output file.
+    * @param tng_data the trajectory of which to set the output file name.
+    * @param file_name the name of the output file.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setOutputFile(const char *file_name)
+    {
+        return status = tng_output_file_set(traj, file_name);
+    }
+
+
+    /**
+    * @brief Get the name of the program used when creating the trajectory.
+    * @param name the string to fill with the name of the program,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getFirstProgramName(char *name, const int max_len)
+    {
+        return status = tng_first_program_name_get(traj,name,max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the program used when creating the trajectory..
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setFirstProgramName(const char *new_name)
+    {
+        return status = tng_first_program_name_set(traj, new_name);
+    }
+
+
+    /**
+    * @brief Get the name of the program used when last modifying the trajectory.
+    * @param name the string to fill with the name of the program,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getLastProgramName(char *name, const int max_len)
+    {
+        return status = tng_last_program_name_get(traj, name, max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the program used when last modifying the trajectory.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setLastProgramName(const char *new_name)
+    {
+        return status = tng_last_program_name_set(traj, new_name);
+    }
+
+
+    /**
+    * @brief Get the name of the user who created the trajectory.
+    * @param name the string to fill with the name of the user,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getFirstUserName(char *name, const int max_len)
+    {
+        return status = tng_first_user_name_get(traj,name, max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the user who created the trajectory.
+    * @param tng_data the trajectory of which to set the user name.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setFirstUserName(const char *new_name)
+    {
+        return status = tng_first_user_name_set(traj, new_name);
+    }
+
+
+    /**
+    * @brief Get the name of the user who last modified the trajectory.
+    * @param tng_data the trajectory of which to get the user name.
+    * @param name the string to fill with the name of the user,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getLastUserName(char *name, const int max_len)
+    {
+        return status = tng_last_user_name_get(traj,name,max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the user who last modified the trajectory.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setLastUserName(const char *new_name)
+    {
+        return status = tng_last_user_name_set(traj,new_name);
+    }
+
+
+
+    /**
+    * @brief Get the name of the computer used when creating the trajectory.
+    * @param name the string to fill with the name of the computer,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getFirstComputerName(char *name, const int max_len)
+    {
+        return status = tng_first_computer_name_get(traj, name, max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the computer used when creating the trajectory.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setFirstComputerName(const char *new_name)
+    {
+        return status = tng_first_computer_name_set(traj, new_name);
+    }
+
+
+    /**
+    * @brief Get the name of the computer used when last modifying the trajectory.
+    * @param name the string to fill with the name of the computer,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getLastComputerName(char *name, const int max_len)
+    {
+        return status = tng_last_computer_name_get(traj,name,max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the computer used when last modifying the trajectory.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setLastComputerName(const char *new_name)
+    {
+        return status = tng_last_computer_name_set(traj,new_name);
+    }
+
+
+    /**
+    * @brief Get the pgp_signature of the user creating the trajectory.
+    * @param signature the string to fill with the signature,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getFirstSignature(char *signature, const int max_len)
+    {
+        return status = tng_last_computer_name_get(traj, signature,max_len);
+    }
+
+
+    /**
+    * @brief Set the pgp_signature of the user creating the trajectory.
+    * @param tng_data the trajectory of which to set the computer name.
+    * @param signature is a string containing the pgp_signature.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setFirstSignature(const char *signature)
+    {
+        return status = tng_first_signature_set(traj, signature);
+    }
+
+
+    /**
+    * @brief Get the pgp_signature of the user last modifying the trajectory.
+    * @param signature the string to fill with the signature,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getLastSignature(char *signature, const int max_len)
+    {
+        return status = tng_first_signature_get(traj, signature, max_len);
+    }
+
+
+    /**
+    * @brief Set the pgp_signature of the user last modifying the trajectory.
+    * @param signature is a string containing the pgp_signature.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setLastSignature(const char *signature)
+    {
+        return status = tng_last_signature_set(traj, signature);
+    }
+
+
+    /**
+    * @brief Get the name of the forcefield used in the trajectory.
+    * @param name the string to fill with the name of the forcefield,
+    * memory must be allocated before.
+    * @param max_len maximum char length of the string, i.e. how much memory has
+    * been reserved for name. This includes \0 terminating character.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (source string longer than destination string).
+    */
+    tng_function_status getForcefieldName(char *name, const int max_len)
+    {
+        return status = tng_last_signature_get(traj,name,max_len);
+    }
+
+
+    /**
+    * @brief Set the name of the forcefield used in the trajectory.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setForcefieldName(const char *new_name)
+    {
+        return status = tng_forcefield_name_set(traj, new_name);
+    }
+
+
+    /**
+    * @brief Get the medium stride length of the trajectory.
+    * @param len is pointing to a value set to the stride length.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getMediumStrideLength(int64_t *len)
+    {
+        return status = tng_medium_stride_length_get(traj,len);
+    }
+
+
+    /**
+    * @brief Set the medium stride length of the trajectory.
+    * @param len is the wanted medium stride length.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred.
+    */
+    tng_function_status setMediumStrideLength(const int64_t len)
+    {
+        return status = tng_medium_stride_length_set(traj,len);
+    }
+
+
+    /**
+    * @brief Get the long stride length of the trajectory.
+    * @param len is pointing to a value set to the stride length.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getLongStrideLength(int64_t *len)
+    {
+        return status = tng_long_stride_length_get(traj, len);
+    }
+
+
+    /**
+    * @brief Set the long stride length of the trajectory.
+    * @param len is the wanted long stride length.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred.
+    */
+    tng_function_status setLongStrideLength(const int64_t len)
+    {
+        return status = tng_long_stride_length_set(traj,len);
+    }
+
+
+    /**
+    * @brief Get the length of the input file.
+    * @param len is pointing to a value set to the file length.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getInputFileLen(int64_t *len)
+    {
+        return status = tng_input_file_len_get(traj, len);
+    }
+
+
+    /**
+    * @brief Get the number of frames in the trajectory
+    * @param n is pointing to a value set to the number of frames.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred (could not find last frame set).
+    */
+    tng_function_status getNumFrames(int64_t *n)
+    {
+        return status = tng_num_frames_get(traj, n);
+    }
+
+    /**
+    * @brief Get the current number of particles.
+    * @param n is pointing to a value set to the number of particles.
+    * @details If variable number of particles are used this function will return
+    * the number of particles in the current frame set.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getNumParticles(int64_t *n)
+    {
+        return status = tng_num_particles_get(traj, n);
+    }
+
+
+
+
+    /**
+    * @brief Get the current total number of molecules.
+    * @param n is pointing to a value set to the number of molecules.
+    * @details If variable number of particles are used this function will return
+    * the total number of molecules in the current frame set.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getNumMolecules(int64_t *n)
+    {
+        return status = tng_num_molecules_get(traj,n);
+    }
+
+
+
+    /**
+    * @brief Get the number of frames per frame set.
+    * per frame set.
+    * @param n is pointing to a value set to the number of frames per frame set.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getNumFramesPerFrameSet(int64_t *n)
+    {
+        return status = tng_num_frames_per_frame_set_get(traj,n);
+    }
+
+    /**
+    * @brief Set the number of frames per frame set.
+    * @param n is the number of frames per frame set.
+    * @details This does not affect already existing frame sets. For
+    * consistency the number of frames per frame set should be set
+    * betfore creating any frame sets.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status setNumFramesPerFrameSet(const int64_t n)
+    {
+        return status = tng_num_frames_per_frame_set_set(traj,n);
+    }
+
+    /**
+    * @brief Get the number of frame sets.
+    * @param tng_data is the trajectory from which to get the number of frame sets.
+    * @param n is pointing to a value set to the number of frame sets.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getNumFrameSets(int64_t *n)
+    {
+        return status = tng_num_frame_sets_get(traj, n);
+    }
+
+
+    /**
+    * @brief Get the current trajectory frame set.
+    * @param frame_set_p will be set to point at the memory position of
+    * the found frame set.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getCurrentFrameSet(tng_trajectory_frame_set_t *frame_set_p)
+    {
+        return status = tng_current_frame_set_get(traj, frame_set_p);
+    }
+
+
+    /**
+    * @brief Find the requested frame set number.
+    * @param tng_data is the trajectory from which to get the frame set.
+    * @param nr is the frame set number to search for.
+    * @details tng_data->current_trajectory_frame_set will contain the
+    * found trajectory if successful.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status findFrameSetNr(const int64_t nr)
+    {
+        return status = tng_frame_set_nr_find(traj,nr);
+    }
+
+
+    /**
+    * @brief Find the frame set containing a specific frame.
+    * @param frame is the frame number to search for.
+    * @details tng_data->current_trajectory_frame_set will contain the
+    * found trajectory if successful.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status findFrameSetOfFrame(const int64_t frame)
+    {
+        return status = tng_frame_set_of_frame_find(traj, frame);
+    }
+
+
+    /**
+    * @brief Get the file position of the next frame set in the input file.
+    * @param frame_set is the frame set of which to get the position of the
+    * following frame set.
+    * @param pos is pointing to a value set to the file position.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getFrameSetNextFrameSetFilePos
+        (const tng_trajectory_frame_set_t frame_set,int64_t *pos)
+    {
+        return status = tng_frame_set_next_frame_set_file_pos_get(traj,frame_set,pos );
+    }
+
+    /**
+    * @brief Get the file position of the previous frame set in the input file.
+    * @param frame_set is the frame set of which to get the position of the
+    * previous frame set.
+    * @param pos is pointing to a value set to the file position.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getFrameSetPrevFrameSetFilePos
+        (const tng_trajectory_frame_set_t frame_set,int64_t *pos)
+    {
+        return status = tng_frame_set_prev_frame_set_file_pos_get(traj, frame_set, pos);
+    }
+
+
+    /**
+    * @brief Get the first and last frames of the frame set.
+    * @param frame_set is the frame set of which to get the frame range.
+    * @param first_frame is set to the first frame of the frame set.
+    * @param last_frame is set to the last frame of the frame set.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getFrameSetFrameRange
+        (const tng_trajectory_frame_set_t frame_set,
+        int64_t *first_frame,
+        int64_t *last_frame)
+    {
+        return status = tng_frame_set_frame_range_get(traj,frame_set, first_frame, last_frame);
+    }
+
+
+    /**
+    * @brief Get the molecume name of real particle number (number in mol system).
+    * @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 molecule. 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 getMoleculeNameOfParticleNr
+        (const int64_t nr,char *name,int max_len)
+    {
+        return status = tng_molecule_name_of_particle_nr_get(traj,nr,name,max_len);
+
+    }
+
+
+    /**
+    * @brief Get the chain name of real particle number (number in mol system).
+    * @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 getChainNameOfParticleNr
+        (const int64_t nr,char *name,int max_len)
+    {
+        return status = tng_chain_name_of_particle_nr_get(traj, nr, name, max_len);
+    }
+
+
+    /**
+    * @brief Get the residue name of real particle number (number in mol system).
+    * @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 getResidueNameOfParticleNr
+        (const int64_t nr,char *name,int max_len)
+    {
+        return status = tng_residue_name_of_particle_nr_get(traj,nr,name,max_len);
+    }
+
+
+    /**
+    * @brief Get the atom name of real particle number (number in mol system).
+    * @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 atom. 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 getAtomNameOfParticleNr
+        (const int64_t nr,char *name,int max_len)
+    {
+        return status = tng_atom_name_of_particle_nr_get(traj, nr,name,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
+    * there is one particle mapping block for each thread writing the trajectory.
+    * @details The mapping information is added to the currently active frame set
+    * of tng_data
+    * @param first_particle_number is the first particle number of this mapping
+    * block.
+    * @param n_particles is the number of particles in this mapping block.
+    * @param mapping_table is a list of the real particle numbers (i.e. the numbers
+    * used in the molecular system). The list is n_particles long.
+    * @details mapping_table[0] is the real particle number of the first particle
+    * in the following data blocks.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status addParticleMapping
+        (const int64_t first_particle_number,
+        const int64_t n_particles,
+        const int64_t *mapping_table)
+    {
+        return status = tng_particle_mapping_add(traj,first_particle_number,n_particles,mapping_table );
+    }
+
+
+    /**
+    * @brief Read the header blocks from the input_file of tng_data.
+    * @details The trajectory blocks must be read separately and iteratively in chunks
+    * to fit in memory.
+    * @details tng_data->input_file_path specifies
+    * which file to read from. If the file (input_file) is not open it will be
+    * opened.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status readFileHeaders(const tng_hash_mode hash_mode)
+    {
+        return status = tng_file_headers_read(traj, hash_mode);
+    }
+
+
+    /**
+    * @brief Write the header blocks to the output_file of tng_data.
+    * @details The trajectory blocks must be written separately and iteratively in chunks
+    * to fit in memory.
+    * @details tng_data->output_file_path
+    * specifies which file to write to. If the file (output_file) is not open it
+    * will be opened.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status writeFileHeaders(const tng_hash_mode hash_mode)
+    {
+        return status = tng_file_headers_write(traj, hash_mode);
+    }
+
+
+
+    /**
+    * @brief Read one (the next) block (of any kind) from the input_file of tng_data.
+    * which file to read from. If the file (input_file) is not open it will be
+    * opened.
+    * @param block_data is a pointer to the struct which will be populated with the
+    * data.
+    * @details If block_data->input_file_pos > 0 it is the position from where the
+    * reading starts otherwise it starts from the current position.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status readNextBlock(const tng_hash_mode hash_mode, tng_gen_block_t block_data)
+    {
+        return status = tng_block_read_next(traj,block_data, hash_mode);
+    }
+
+
+
+    /**
+    * @brief Read one (the next) frame set, including mapping and related data blocks
+    * from the input_file of tng_data.
+    * which file to read from. If the file (input_file) is not open it will be
+    * opened.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status readNextFrameSet(const tng_hash_mode hash_mode)
+    {
+        return status = tng_frame_set_read_next(traj, hash_mode);
+    }
+
+
+    /**
+    * @brief Write one frame set, including mapping and related data blocks
+    * to the output_file of tng_data.
+    * @details  tng_data->output_file_path specifies
+    * which file to write to. If the file (output_file) is not open it will be
+    * opened.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH an md5 hash for each header block will be generated.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status writeFrameSet(const tng_hash_mode hash_mode)
+    {
+        return status = tng_frame_set_write(traj, hash_mode);
+    }
+
+
+    /**
+    * @brief Create and initialise a frame set.
+    * @param first_frame is the first frame of the frame set.
+    * @param n_frames is the number of frames in the frame set.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status newFrameSet(const int64_t first_frame,
+        const int64_t n_frames)
+    {
+        return status =  tng_frame_set_new(traj, first_frame,n_frames);
+    }
+
+
+    /**
+    * @brief Add a non-particle dependent data block.
+    * @param id is the block ID of the block to add.
+    * @param block_name is a descriptive name of the block to add
+    * @param datatype is the datatype of the data in the block (e.g. int/float)
+    * @param block_type_flag indicates if this is a non-trajectory block (added
+    * directly to tng_data) or if it is a trajectory block (added to the
+    * frame set)
+    * @param n_frames is the number of frames of the data block (automatically
+    * set to 1 if adding a non-trajectory data block)
+    * @param n_values_per_frame is how many values a stored each frame (e.g. 9
+    * for a box shape block)
+    * @param stride_length is how many frames are between each entry in the
+    * data block
+    * @param codec_id is the ID of the codec to compress the data.
+    * @param new_data is an array of data values to add.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status addDataBlock(const int64_t id,
+        const char *block_name,
+        const tng_data_type datatype,
+        const tng_block_type block_type_flag,
+        int64_t n_frames,
+        const int64_t n_values_per_frame,
+        const int64_t stride_length,
+        const int64_t codec_id,
+        void *new_data)
+    {
+        return status = tng_data_block_add(traj, id,block_name,
+            datatype,block_type_flag, n_frames,
+            n_values_per_frame, stride_length,
+            codec_id, new_data);
+    }
+
+
+    /**
+    * @brief Add a particle dependent data block.
+    * @param id is the block ID of the block to add.
+    * @param block_name is a descriptive name of the block to add
+    * @param datatype is the datatype of the data in the block (e.g. int/float)
+    * @param block_type_flag indicates if this is a non-trajectory block (added
+    * directly to tng_data) or if it is a trajectory block (added to the
+    * frame set)
+    * @param n_frames is the number of frames of the data block (automatically
+    * set to 1 if adding a non-trajectory data block)
+    * @param n_values_per_frame is how many values a stored each frame (e.g. 9
+    * for a box shape block)
+    * @param stride_length is how many frames are between each entry in the
+    * data block
+    * @param first_particle_number is the number of the first particle stored
+    * in this data block
+    * @param n_particles is the number of particles stored in this data block
+    * @param codec_id is the ID of the codec to compress the data.
+    * @param new_data is an array of data values to add.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status addParticleDataBlock(const int64_t id,
+        const char *block_name,
+        const tng_data_type datatype,
+        const tng_block_type block_type_flag,
+        int64_t n_frames,
+        const int64_t n_values_per_frame,
+        const int64_t stride_length,
+        const int64_t first_particle_number,
+        const int64_t n_particles,
+        const int64_t codec_id,
+        void *new_data)
+    {
+        return status = tng_particle_data_block_add(traj,id,    block_name,
+            datatype, block_type_flag, n_frames,n_values_per_frame,
+            stride_length,first_particle_number,n_particles,
+            codec_id, new_data);
+    }
+
+
+    /**
+    * @brief Write data of one trajectory frame to the output_file of tng_data.
+    * @param frame_nr is the index number of the frame to write.
+    * @param block_id is the ID of the data block to write the data to.
+    * @param data is an array of data to write. The length of the array should
+    * equal n_values_per_frame.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status writeFrameData(const int64_t frame_nr,
+        const int64_t block_id,
+        const void *data,
+        const tng_hash_mode hash_mode)
+    {
+        return status = tng_frame_data_write(traj,frame_nr,block_id,data,hash_mode);
+    }
+
+
+    /**
+    * @brief Write particle data of one trajectory frame to the output_file of
+    * tng_data.
+    * @param frame_nr is the index number of the frame to write.
+    * @param block_id is the ID of the data block to write the data to.
+    * @param val_first_particle is the number of the first particle in the data
+    * array.
+    * @param val_n_particles is the number of particles in the data array.
+    * @param data is a 1D-array of data to write. The length of the array should
+    * equal n_particles * n_values_per_frame.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the written md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status writeFrameParticleData(const int64_t frame_nr,
+        const int64_t block_id,
+        const int64_t val_first_particle,
+        const int64_t val_n_particles,
+        const void *data,
+        const tng_hash_mode hash_mode)
+    {
+        return status = tng_frame_particle_data_write(traj,frame_nr,block_id,val_first_particle,val_n_particles,data,hash_mode);
+    }
+
+
+    /**
+    * @brief Free data is an array of values (2D).
+    * @param values is the 2D array to free and will be set to 0 afterwards.
+    * @param n_frames is the number of frames in the data array.
+    * @param n_values_per_frame is the number of values per frame in the data array.
+    * @param type is the data type of the data in the array (e.g. int/float/char).
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status freeDataValues(union data_values **values,
+        const int64_t n_frames,
+        const int64_t n_values_per_frame,
+        const tng_data_type type)
+    {
+        return status = tng_data_values_free(traj, values, n_frames,n_values_per_frame,type);
+    }
+
+
+    /**
+    * @brief Free data is an array of values (3D).
+    * @param values is the array to free and will be set to 0 afterwards.
+    * @param n_frames is the number of frames in the data array.
+    * @param n_particles is the number of particles in the data array.
+    * @param n_values_per_frame is the number of values per frame in the data array.
+    * @param type is the data type of the data in the array (e.g. int/float/char).
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status freeParticleDataValues(union data_values ***values,
+        const int64_t n_frames,
+        const int64_t n_particles,
+        const int64_t n_values_per_frame,
+        const tng_data_type type)
+    {
+        return status = tng_particle_data_values_free(traj, values,n_frames,n_particles,n_values_per_frame,type);
+    }
+
+
+    /**
+    * @brief Retrieve non-particle data, from the last read frame set.
+    * which file to read from. If the file (input_file) is not open it will be
+    * opened.
+    * @param block_id is the id number of the particle data block to read.
+    * @param values is a pointer to a 2-dimensional array (memory unallocated), which
+    * will be filled with data. The array will be sized
+    * (n_frames * n_values_per_frame).
+    * Since ***values is allocated in this function it is the callers
+    * responsibility to free the memory.
+    * @param n_frames is set to the number of particles in the returned data. This is
+    * needed to properly reach and/or free the data afterwards.
+    * @param n_values_per_frame is set to the number of values per frame in the data.
+    * This is needed to properly reach and/or free the data afterwards.
+    * @param type is set to the data type of the data in the array.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getData(const int64_t block_id,
+    union data_values ***values,
+        int64_t *n_frames,
+        int64_t *n_values_per_frame,
+        tng_data_type *type)
+    {
+        return status = tng_data_get(traj,block_id,values,n_frames,n_values_per_frame,type);
+    }
+
+
+    /**
+    * @brief Read and retrieve non-particle data, in a specific interval.
+    * which file to read from. If the file (input_file) is not open it will be
+    * opened.
+    * @param block_id is the id number of the particle data block to read.
+    * @param start_frame_nr is the index number of the first frame to read.
+    * @param end_frame_nr is the index number of the last frame to read.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @param values is a pointer to a 2-dimensional array (memory unallocated), which
+    * will be filled with data. The array will be sized
+    * (n_frames * n_values_per_frame).
+    * Since ***values is allocated in this function it is the callers
+    * responsibility to free the memory.
+    * @param n_values_per_frame is set to the number of values per frame in the data.
+    * This is needed to properly reach and/or free the data afterwards.
+    * @param type is set to the data type of the data in the array.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getDataInterval(const int64_t block_id,
+        const int64_t start_frame_nr,
+        const int64_t end_frame_nr,
+        const tng_hash_mode hash_mode,
+    union data_values ***values,
+        int64_t *n_values_per_frame,
+        tng_data_type *type)
+    {
+        return status = tng_data_interval_get(traj, block_id,start_frame_nr,end_frame_nr,hash_mode,values,n_values_per_frame,type);
+    }
+
+
+    /**
+    * @brief Retrieve particle data, from the last read frame set.
+    * @details The particle dimension of the returned values array is translated
+    * to real particle numbering, i.e. the numbering of the actual molecular
+    * system.
+    * specifies which file to read from. If the file (input_file) is not open it
+    * will be opened.
+    * @param block_id is the id number of the particle data block to read.
+    * @param values is a pointer to a 3-dimensional array (memory unallocated), which
+    * will be filled with data. The array will be sized
+    * (n_frames * n_particles * n_values_per_frame).
+    * Since ****values is allocated in this function it is the callers
+    * responsibility to free the memory.
+    * @param n_frames is set to the number of particles in the returned data. This is
+    * needed to properly reach and/or free the data afterwards.
+    * @param n_particles is set to the number of particles in the returned data. This is
+    * needed to properly reach and/or free the data afterwards.
+    * @param n_values_per_frame is set to the number of values per frame in the data.
+    * This is needed to properly reach and/or free the data afterwards.
+    * @param type is set to the data type of the data in the array.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getParticleData(const int64_t block_id,
+    union data_values ****values,
+        int64_t *n_frames,
+        int64_t *n_particles,
+        int64_t *n_values_per_frame,
+        tng_data_type *type)
+    {
+        return status = (tng_particle_data_get(traj, block_id, values, n_frames,
+            n_particles, n_values_per_frame, type));
+    }
+
+
+
+    /**
+    * @brief Read and retrieve particle data, in a specific interval.
+    * @details The particle dimension of the returned values array is translated
+    * to real particle numbering, i.e. the numbering of the actual molecular
+    * system.
+    * @param block_id is the id number of the particle data block to read.
+    * @param start_frame_nr is the index number of the first frame to read.
+    * @param end_frame_nr is the index number of the last frame to read.
+    * @param hash_mode is an option to decide whether to use the md5 hash or not.
+    * If hash_mode == TNG_USE_HASH the md5 hash in the file will be
+    * compared to the md5 hash of the read contents to ensure valid data.
+    * @param values is a pointer to a 3-dimensional array (memory unallocated), which
+    * will be filled with data. The array will be sized
+    * (n_frames * n_particles * n_values_per_frame).
+    * Since ****values is allocated in this function it is the callers
+    * responsibility to free the memory.
+    * @param n_particles is set to the number of particles in the returned data. This is
+    * needed to properly reach and/or free the data afterwards.
+    * @param n_values_per_frame is set to the number of values per frame in the data.
+    * This is needed to properly reach and/or free the data afterwards.
+    * @param type is set to the data type of the data in the array.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getParticleDataInterval(const int64_t block_id,
+        const int64_t start_frame_nr,
+        const int64_t end_frame_nr,
+        const tng_hash_mode hash_mode,
+    union data_values ****values,
+        int64_t *n_particles,
+        int64_t *n_values_per_frame,
+        tng_data_type *type)
+    {
+        return status = (tng_particle_data_interval_get(traj, block_id, start_frame_nr,
+            end_frame_nr, hash_mode, values,
+            n_particles, n_values_per_frame,
+            type));
+    }
+
+
+    /** @brief Get the date and time of initial file creation in ISO format (string).
+    *  @param time is a pointer to the string in which the date will be stored. Memory
+    must be reserved beforehand.
+    * @return TNG_SUCCESS (0) if successful.
+    */
+    tng_function_status getStrTime(char *time)
+    {
+        return status = tng_time_get_str(traj, time);
+    }
 
 
 };
@@ -1075,231 +1085,231 @@ class Molecule
 {
 private:
 
-	tng_molecule_t mol;
-	Trajectory * traj;
-	tng_function_status status;
+    tng_molecule_t mol;
+    Trajectory * traj;
+    tng_function_status status;
 public:
-	friend class Trajectory;
-	//Constructor
-	Molecule(Trajectory * trajectory)
-	{
-		traj = trajectory;
-
-		//status = tng_molecule_init(traj->traj,mol);
-	}
-	/**
+    friend class Trajectory;
+    //Constructor
+    Molecule(Trajectory * trajectory)
+    {
+        traj = trajectory;
+
+        //status = tng_molecule_init(traj->traj,mol);
+    }
+    /**
      *@Dose nothing, use ~TngMolecule()
-	*/
-	~Molecule()
-	{
-		status = tng_molecule_destroy(traj->traj,mol);
-	}
-		//! Status
-	tng_function_status getStatus()
-	{ return status; }
-
-
-	/**
-	* @brief Set the name of a molecule.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setMoleculeName(const char *new_name)
-	{
-		return status = tng_molecule_name_set(traj->traj,mol,new_name);
-	}
-
-	/**
-	* @brief Get the count of a molecule.
-	* @param cnt is a pointer to the variable to be populated with the count.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status getMoleculeCnt(int64_t *cnt)
-	{
-		return status = tng_molecule_cnt_get(traj->traj,mol,cnt);
-	}
-
-	/**
-	* @brief Set the count of a molecule.
-	* @param cnt is the number of instances of this molecule.
-	* @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
-	* has occurred or TNG_CRITICAL (2) if a major error has occured.
-	*/
-	tng_function_status setMoleculeCnt(int64_t cnt)
-	{
-		return status = tng_molecule_cnt_set(traj->traj,mol,cnt);
-	}
-
-	/**
-	* @brief Add a chain to a molecule.
-	* @param name is a string containing the name of the chain.
-	* @param chain s a pointer to the newly created chain.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status addMoleculeChain(const char *name,Chain *chain)
-	{
-		return status = tng_molecule_chain_add(traj->traj,mol,name,&chain->chain);
-	}
+    */
+    ~Molecule()
+    {
+        status = tng_molecule_destroy(traj->traj,mol);
+    }
+        //! Status
+    tng_function_status getStatus()
+    { return status; }
+
+
+    /**
+    * @brief Set the name of a molecule.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setMoleculeName(const char *new_name)
+    {
+        return status = tng_molecule_name_set(traj->traj,mol,new_name);
+    }
+
+    /**
+    * @brief Get the count of a molecule.
+    * @param cnt is a pointer to the variable to be populated with the count.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status getMoleculeCnt(int64_t *cnt)
+    {
+        return status = tng_molecule_cnt_get(traj->traj,mol,cnt);
+    }
+
+    /**
+    * @brief Set the count of a molecule.
+    * @param cnt is the number of instances of this molecule.
+    * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error
+    * has occurred or TNG_CRITICAL (2) if a major error has occured.
+    */
+    tng_function_status setMoleculeCnt(int64_t cnt)
+    {
+        return status = tng_molecule_cnt_set(traj->traj,mol,cnt);
+    }
+
+    /**
+    * @brief Add a chain to a molecule.
+    * @param name is a string containing the name of the chain.
+    * @param chain s a pointer to the newly created chain.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status addMoleculeChain(const char *name,Chain *chain)
+    {
+        return status = tng_molecule_chain_add(traj->traj,mol,name,&chain->chain);
+    }
 
 };
 
-	tng_function_status Trajectory::addMolecule(const char *name, Molecule_t molecule)
+    tng_function_status Trajectory::addMolecule(const char *name, Molecule_t molecule)
 {
-	return status = tng_molecule_add(traj,name, &molecule->mol);
+    return status = tng_molecule_add(traj,name, &molecule->mol);
 }
 
 class Atom
 {
 private:
-	tng_atom_t atom;
-	Trajectory * traj;
-	tng_function_status status;
+    tng_atom_t atom;
+    Trajectory * traj;
+    tng_function_status status;
 public:
-	friend class Residue;
-	//constructor
-	Atom(Trajectory * trajectory)
-	{
-		traj = trajectory;
-	}
-	//deonstructor
-	/**
+    friend class Residue;
+    //constructor
+    Atom(Trajectory * trajectory)
+    {
+        traj = trajectory;
+    }
+    //deonstructor
+    /**
      *@Dose nothing, use ~TngMolecule()
-	*/
-		~Atom()
-	{
-		//delete atom;
-	}
-			//! Status
-	tng_function_status getStatus()
-	{ return status; }
-	/**
-	* @brief Set the name of an atom.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setAtomName(const char *new_name)
-	{
-		return status = tng_atom_name_set(traj->traj, atom , new_name);
-	}
-
-	/**
-	* @param tng_data is the trajectory data container containing the atom.
-	* @param atom is the atom to change.
-	* @param new_type is a string containing the atom type.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setAtomType(const char *new_type)
-	{
-		return status = tng_atom_type_set(traj->traj, atom, new_type);
-	}
-	};
+    */
+        ~Atom()
+    {
+        //delete atom;
+    }
+            //! Status
+    tng_function_status getStatus()
+    { return status; }
+    /**
+    * @brief Set the name of an atom.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setAtomName(const char *new_name)
+    {
+        return status = tng_atom_name_set(traj->traj, atom , new_name);
+    }
+
+    /**
+    * @param tng_data is the trajectory data container containing the atom.
+    * @param atom is the atom to change.
+    * @param new_type is a string containing the atom type.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setAtomType(const char *new_type)
+    {
+        return status = tng_atom_type_set(traj->traj, atom, new_type);
+    }
+    };
 
 class Residue
 {
-	private:
-	tng_residue_t residue;
-	Trajectory * traj;
-	tng_function_status status;
+    private:
+    tng_residue_t residue;
+    Trajectory * traj;
+    tng_function_status status;
 public:
-	friend class Chain;
-	//constructor
-	Residue(Trajectory  * trajectory)
-	{
-		traj = trajectory;
-	}
-	//deonstructor
-	/**
+    friend class Chain;
+    //constructor
+    Residue(Trajectory  * trajectory)
+    {
+        traj = trajectory;
+    }
+    //deonstructor
+    /**
      *@Dose nothing, use ~TngMolecule()
-	*/
-		~Residue()
-	{
-		//delete residue;
-	}
-	//! Status
-	tng_function_status getStatus()
-	{ return status; }
-	/**
-	* @brief Set the name of a residue.
-	* @param residue is the residue to rename.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setResidueName(const char *new_name)
-	{
-		return status = tng_residue_name_set(traj->traj, residue,new_name);
-	}
-
-
-	/**
-	* @brief Add an atom to a residue.
-	* @param atom_name is a string containing the name of the atom.
-	* @param atom_type is a string containing the atom type of the atom.
-	* @param atom is a pointer to the newly created atom.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status addResidueAtom(const char *atom_name,
-		const char *atom_type,
-		Atom * atom)
-	{
-		return status = tng_residue_atom_add(traj->traj,residue,atom_name,atom_type,&atom->atom);
-	}
-	};
+    */
+        ~Residue()
+    {
+        //delete residue;
+    }
+    //! Status
+    tng_function_status getStatus()
+    { return status; }
+    /**
+    * @brief Set the name of a residue.
+    * @param residue is the residue to rename.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setResidueName(const char *new_name)
+    {
+        return status = tng_residue_name_set(traj->traj, residue,new_name);
+    }
+
+
+    /**
+    * @brief Add an atom to a residue.
+    * @param atom_name is a string containing the name of the atom.
+    * @param atom_type is a string containing the atom type of the atom.
+    * @param atom is a pointer to the newly created atom.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status addResidueAtom(const char *atom_name,
+        const char *atom_type,
+        Atom * atom)
+    {
+        return status = tng_residue_atom_add(traj->traj,residue,atom_name,atom_type,&atom->atom);
+    }
+    };
 
 class Chain
 {
-	private:
-	tng_chain_t chain;
-	Trajectory * traj;
-	tng_function_status status;
+    private:
+    tng_chain_t chain;
+    Trajectory * traj;
+    tng_function_status status;
 public:
-	friend class Molecule;
-	//constructor
-	Chain(Trajectory * trajectory)
-	{
-		traj = trajectory;
-	}
-	//deonstructor
-	/**
+    friend class Molecule;
+    //constructor
+    Chain(Trajectory * trajectory)
+    {
+        traj = trajectory;
+    }
+    //deonstructor
+    /**
      *@Dose nothing, use ~TngMolecule()
-	*/
-		~Chain()
-	{
-		//delete chain;
-	}
-	//! Status
-	tng_function_status getStatus()
-	{ return status; }
-	/**
-	* @brief Set the name of a chain.
-	* @param new_name is a string containing the wanted name.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status setChainName(const char *new_name)
-	{
-		return status  = tng_chain_name_set(traj->traj, chain, new_name);
-	}
-
-
-	/**
-	* @brief Add a residue to a chain.
-	* @param name is a string containing the name of the residue.
-	* @param residue is a pointer to the newly created residue.
-	* @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
-	* error has occured.
-	*/
-	tng_function_status addChainResidue(const char *name,
-		Residue * residue)
-	{
-		return status = tng_chain_residue_add(traj->traj,chain,name,&residue->residue);
-	}
+    */
+        ~Chain()
+    {
+        //delete chain;
+    }
+    //! Status
+    tng_function_status getStatus()
+    { return status; }
+    /**
+    * @brief Set the name of a chain.
+    * @param new_name is a string containing the wanted name.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status setChainName(const char *new_name)
+    {
+        return status  = tng_chain_name_set(traj->traj, chain, new_name);
+    }
+
+
+    /**
+    * @brief Add a residue to a chain.
+    * @param name is a string containing the name of the residue.
+    * @param residue is a pointer to the newly created residue.
+    * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major
+    * error has occured.
+    */
+    tng_function_status addChainResidue(const char *name,
+        Residue * residue)
+    {
+        return status = tng_chain_residue_add(traj->traj,chain,name,&residue->residue);
+    }
 };
 
 }