Doxygen comment for dd_make_local_rotation_groups

diff --git a/include/pull_rotation.h b/include/pull_rotation.h
index df6ed1ffd1aaafd997c1e3ba20660f1b557c0b2a..403d571c4239c3d5e4ad67d11162bd3c57873a82 100644 (file)
--- a/include/pull_rotation.h
+++ b/include/pull_rotation.h
@@ -79,7 +79,17 @@ extern void init_rot(FILE *fplog,t_inputrec *ir,int nfile,const t_filenm fnm[],
         t_commrec *cr, rvec *x, matrix box, gmx_mtop_t *mtop, const output_env_t oenv,
         gmx_bool bVerbose, unsigned long Flags);
 
-extern void dd_make_local_rotation_groups(gmx_domdec_t *dd,t_rot *rot,t_mdatoms *md);
+
+/*! \brief Make a selection of the home atoms for all enforced rotation groups.
+ *
+ * This routine is similar to dd_make_local_pull_groups, but works only with
+ * domain decomposition. It should be called at every domain decomposition.
+ *
+ * \param dd                Structure containing domain decomposition data.
+ * \param rot               Pointer to all the enforced rotation data.
+ */
+extern void dd_make_local_rotation_groups(gmx_domdec_t *dd,t_rot *rot);
+
 
 /*! \brief Calculation of the enforced rotation potential.
  * 

diff --git a/src/mdlib/domdec.c b/src/mdlib/domdec.c
index 30ccfd260f0b3fcfa37b02e1024643ede8495329..abc08743e2af1b6e6b8dea8bec54e9db7a179b65 100644 (file)
--- a/src/mdlib/domdec.c
+++ b/src/mdlib/domdec.c
@@ -8596,7 +8596,7 @@ void dd_partition_system(FILE            *fplog,
     if (ir->bRot)
     {
         /* Update the local rotation groups */
-        dd_make_local_rotation_groups(dd,ir->rot,mdatoms);
+        dd_make_local_rotation_groups(dd,ir->rot);
     }
 
 

diff --git a/src/mdlib/pull_rotation.c b/src/mdlib/pull_rotation.c
index d2a134f2a4a025c7ad0df6ca33d4d7c9acc17a3d..00dda8707ecdec44174d7a1e8a5ea7cad1828713 100644 (file)
--- a/src/mdlib/pull_rotation.c
+++ b/src/mdlib/pull_rotation.c
@@ -57,6 +57,7 @@
 #include "gmxfio.h"
 #include "mpelogging.h"
 #include "groupcoord.h"
+#include "pull_rotation.h"
 #include "gmx_sort.h"
 
 
@@ -3014,7 +3015,7 @@ static void init_rot_group(FILE *fplog,t_commrec *cr,int g,t_rotgrp *rotg,
 }
 
 
-extern void dd_make_local_rotation_groups(gmx_domdec_t *dd,t_rot *rot,t_mdatoms *md)
+extern void dd_make_local_rotation_groups(gmx_domdec_t *dd,t_rot *rot)
 {
     gmx_ga2la_t ga2la;
     int g;