Correct grompp pull warning message

A warning full pull-coord?-groups referred to pull-coord?-geometry
instead. This is fixed by changing the order of proceses the pull
options, which better reflects the dependencies. Also reordered
the options in the mdp manual.

Change-Id: I6309d021282156cd3409af35bcfa38dc2cab1c67

diff --git a/docs/user-guide/mdp-options.rst b/docs/user-guide/mdp-options.rst
index 5767bd4f9966c9405716e61103c595bdffdbce84..4fb9c0b204d0e8ed344bc5d32ac9bace94a23294 100644 (file)
--- a/docs/user-guide/mdp-options.rst
+++ b/docs/user-guide/mdp-options.rst
@@ -1695,16 +1695,6 @@ applicable pulling coordinate.
    system, *e.g.* a water slab (see Engin et al. J. Chem. Phys. B
    2010).
 
-.. mdp:: pull-coord1-groups
-
-   The two groups indices should be given on which this pull
-   coordinate will operate. The first index can be 0, in which case an
-   absolute reference of :mdp:`pull-coord1-origin` is used. With an
-   absolute reference the system is no longer translation invariant
-   and one should think about what to do with the center of mass
-   motion. Note that (only) for :mdp:`pull-coord1-geometry` =
-   :mdp-value:`direction-relative` four groups are required.
-
 .. mdp:: pull-coord1-type:
 
    .. mdp-value:: umbrella
@@ -1780,6 +1770,16 @@ applicable pulling coordinate.
       component. This geometry is not supported with constraint
       pulling.
 
+.. mdp:: pull-coord1-groups
+
+   The two groups indices should be given on which this pull
+   coordinate will operate. The first index can be 0, in which case an
+   absolute reference of :mdp:`pull-coord1-origin` is used. With an
+   absolute reference the system is no longer translation invariant
+   and one should think about what to do with the center of mass
+   motion. Note that (only) for :mdp:`pull-coord1-geometry` =
+   :mdp-value:`direction-relative` four groups are required.
+
 .. mdp:: pull-coord1-dim
 
    (Y Y Y)

diff --git a/src/gromacs/gmxpreprocess/readpull.c b/src/gromacs/gmxpreprocess/readpull.c
index 49793283ccf7f5a9bcc232805e68cae1cd5d74cc..f2fb2d220309a6e6e44b9fa8d471b588f773cf1b 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.c
+++ b/src/gromacs/gmxpreprocess/readpull.c
@@ -262,12 +262,12 @@ char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
         int ngroup;
 
         pcrd = &pull->coord[i-1];
-        sprintf(buf, "pull-coord%d-groups", i);
-        STYPE(buf,              groups, "");
         sprintf(buf, "pull-coord%d-type", i);
         EETYPE(buf,             pcrd->eType, epull_names);
         sprintf(buf, "pull-coord%d-geometry", i);
         EETYPE(buf,             pcrd->eGeom, epullg_names);
+        sprintf(buf, "pull-coord%d-groups", i);
+        STYPE(buf,              groups, "");
 
         nscan  = sscanf(groups, "%d %d %d %d %d", &pcrd->group[0], &pcrd->group[1],  &pcrd->group[2], &pcrd->group[3], &idum);
         ngroup = (pcrd->eGeom == epullgDIRRELATIVE) ? 4 : 2;