Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / fileio / tngio_for_tools.cpp

diff --git a/src/gromacs/fileio/tngio_for_tools.cpp b/src/gromacs/fileio/tngio_for_tools.cpp
index 93a3b130a9dd959457480ef7d42a14b921c7f293..b4cfc5f011924f0ab868360e2c7e06be94da68bd 100644 (file)
--- a/src/gromacs/fileio/tngio_for_tools.cpp
+++ b/src/gromacs/fileio/tngio_for_tools.cpp
@@ -32,21 +32,20 @@
  * 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 "../../external/tng_io/include/tng_io.h"
+#include "tng/tng_io.h"
 #endif
 
+#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"
@@ -76,6 +75,18 @@ 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);
 
@@ -113,24 +124,24 @@ void gmx_prepare_tng_writing(const char              *filename,
                 {
                     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;
                 }
@@ -169,6 +180,9 @@ void gmx_prepare_tng_writing(const char              *filename,
     GMX_UNUSED_VALUE(input);
     GMX_UNUSED_VALUE(output);
     GMX_UNUSED_VALUE(nAtoms);
+    GMX_UNUSED_VALUE(mtop);
+    GMX_UNUSED_VALUE(index);
+    GMX_UNUSED_VALUE(indexGroupName);
 #endif
 }
 
@@ -199,6 +213,7 @@ void gmx_write_tng_from_trxframe(tng_trajectory_t        output,
 #else
     GMX_UNUSED_VALUE(output);
     GMX_UNUSED_VALUE(frame);
+    GMX_UNUSED_VALUE(natoms);
 #endif
 }
 
@@ -425,7 +440,7 @@ gmx_bool gmx_read_next_tng_frame(tng_trajectory_t            input,
     void                   *values        = NULL;
     double                  frameTime     = -1.0;
     int                     size, blockDependency;
-    float                   prec;
+    double                  prec;
     const int               defaultNumIds = 5;
     static gmx_int64_t      fallbackRequestedIds[defaultNumIds] =
     {
@@ -614,6 +629,7 @@ gmx_bool gmx_read_next_tng_frame(tng_trajectory_t            input,
     GMX_UNUSED_VALUE(input);
     GMX_UNUSED_VALUE(fr);
     GMX_UNUSED_VALUE(requestedIds);
+    GMX_UNUSED_VALUE(numRequestedIds);
     return FALSE;
 #endif
 }
@@ -775,7 +791,7 @@ gmx_bool gmx_get_tng_data_next_frame_of_block_type(tng_trajectory_t     input,
     gmx_int64_t         codecId;
     int                 blockDependency;
     void               *data = 0;
-    float               localPrec;
+    double              localPrec;
 
     stat = tng_data_block_name_get(input, blockId, name, maxLen);
     if (stat != TNG_SUCCESS)