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-rw-r--r--include/tng_io.h14
-rw-r--r--include/tng_io.hpp20
-rw-r--r--src/lib/tng_io.c16
3 files changed, 46 insertions, 4 deletions
diff --git a/include/tng_io.h b/include/tng_io.h
index 719d416..621d6b2 100644
--- a/include/tng_io.h
+++ b/include/tng_io.h
@@ -843,6 +843,20 @@ tng_function_status tng_num_frames_per_frame_set_get
int64_t *n);
/**
+ * @brief Set the number of frames per frame set.
+ * @param tng_data is the trajectory of which to 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 tng_num_frames_per_frame_set_set
+ (const tng_trajectory_t tng_data,
+ const int64_t n);
+
+/**
* @brief Get the number of frame sets.
* @details This updates tng_data->n_trajectory_frame_sets before returning it.
* @param tng_data is the trajectory from which to get the number of frame sets.
diff --git a/include/tng_io.hpp b/include/tng_io.hpp
index 4a2cabf..4e420b0 100644
--- a/include/tng_io.hpp
+++ b/include/tng_io.hpp
@@ -1,5 +1,5 @@
#ifndef _TNGIO_HPP
-#define _TNGIO_HPP
+#define _TNGIO_HPP
#include "tng_io.h"
@@ -31,7 +31,7 @@ public:
friend class Residue;
friend class Chain;
friend class Molecule;
-
+
//! Normal constructor
Trajectory()
{ status = tng_trajectory_init(&traj); }
@@ -448,6 +448,18 @@ public:
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.
@@ -1072,7 +1084,7 @@ public:
Molecule(Trajectory * trajectory)
{
traj = trajectory;
-
+
//status = tng_molecule_init(traj->traj,mol);
}
/**
@@ -1291,4 +1303,4 @@ public:
};
}
-#endif
+#endif
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c
index 0cf92d8..071629f 100644
--- a/src/lib/tng_io.c
+++ b/src/lib/tng_io.c
@@ -8438,6 +8438,15 @@ tng_function_status tng_num_frames_per_frame_set_get
return(TNG_SUCCESS);
}
+tng_function_status tng_num_frames_per_frame_set_set
+ (const tng_trajectory_t tng_data,
+ const int64_t n)
+{
+ tng_data->frame_set_n_frames = n;
+
+ return(TNG_SUCCESS);
+}
+
tng_function_status tng_num_frame_sets_get(const tng_trajectory_t tng_data,
int64_t *n)
{
@@ -12333,6 +12342,13 @@ tng_function_status tng_num_frames_per_frame_set_get_
return(tng_num_frames_per_frame_set_get(tng_data, n));
}
+tng_function_status tng_num_frames_per_frame_set_set_
+ (const tng_trajectory_t tng_data,
+ int64_t *n)
+{
+ return(tng_num_frames_per_frame_set_set(tng_data, *n));
+}
+
tng_function_status tng_num_frame_sets_get_
(const tng_trajectory_t tng_data,
int64_t *n)
contact: Jan Huwald // Impressum