* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
+#include "gmxpre.h"
+
#include "tngio_for_tools.h"
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "config.h"
#include <math.h>
-#include "tngio.h"
-#include "trx.h"
-
#ifdef GMX_USE_TNG
#include "tng/tng_io.h"
#endif
-#include "gromacs/legacyheaders/types/atoms.h"
-#include "gromacs/legacyheaders/physics.h"
-#include "gromacs/legacyheaders/gmx_fatal.h"
-
+#include "gromacs/fileio/tngio.h"
+#include "gromacs/fileio/trx.h"
+#include "gromacs/math/units.h"
#include "gromacs/utility/common.h"
+#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
void gmx_prepare_tng_writing(const char *filename,
"FORCES", "LAMBDAS"
};
+ typedef tng_function_status (*set_writing_interval_func_pointer)(tng_trajectory_t,
+ const gmx_int64_t,
+ const gmx_int64_t,
+ const gmx_int64_t,
+ const char*,
+ const char,
+ const char);
+#ifdef GMX_DOUBLE
+ set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_double_set;
+#else
+ set_writing_interval_func_pointer set_writing_interval = tng_util_generic_write_interval_set;
+#endif
gmx_tng_open(filename, mode, output);
{
case TNG_TRAJ_POSITIONS:
case TNG_TRAJ_VELOCITIES:
- tng_util_generic_write_interval_set(*output, interval, 3, fallbackIds[i],
- fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
- compression_type);
+ set_writing_interval(*output, interval, 3, fallbackIds[i],
+ fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
+ compression_type);
break;
case TNG_TRAJ_FORCES:
- tng_util_generic_write_interval_set(*output, interval, 3, fallbackIds[i],
- fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
- TNG_GZIP_COMPRESSION);
+ set_writing_interval(*output, interval, 3, fallbackIds[i],
+ fallbackNames[i], TNG_PARTICLE_BLOCK_DATA,
+ TNG_GZIP_COMPRESSION);
break;
case TNG_TRAJ_BOX_SHAPE:
- tng_util_generic_write_interval_set(*output, interval, 9, fallbackIds[i],
- fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
- TNG_GZIP_COMPRESSION);
+ set_writing_interval(*output, interval, 9, fallbackIds[i],
+ fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
+ TNG_GZIP_COMPRESSION);
break;
case TNG_GMX_LAMBDA:
- tng_util_generic_write_interval_set(*output, interval, 1, fallbackIds[i],
- fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
- TNG_GZIP_COMPRESSION);
+ set_writing_interval(*output, interval, 1, fallbackIds[i],
+ fallbackNames[i], TNG_NON_PARTICLE_BLOCK_DATA,
+ TNG_GZIP_COMPRESSION);
default:
continue;
}
size = sizeof(double);
break;
default:
- size = 0; /* Just to make the compiler happy. */
gmx_incons("Illegal datatype of box shape values!");
}
for (int i = 0; i < DIM; i++)