Essential dynamics: fixed legend in ED .xvg output file

If one performs flooding only and none of the standard essential dynamics
protocols are turned on, the .xvg output file did still print ED legends.
I moved the bNeedDoEdsam check from init_edi() to write_edo_legend(), so
that already here we can check whether ED or only flooding is performed.

Change-Id: Ic3a784b63b335059c17aed852d1b4a4f3126841a

diff --git a/src/mdlib/edsam.c b/src/mdlib/edsam.c
index 99e527ccc1689e338884ce7fd16187273882a8c5..75902bf694ae1006798fce1a3a164275a330e745 100644 (file)
--- a/src/mdlib/edsam.c
+++ b/src/mdlib/edsam.c
@@ -1346,13 +1346,6 @@ static void init_edi(gmx_mtop_t *mtop, t_edpar *edi)
      * The initialized data sets are then transmitted to the
      * other nodes in broadcast_ed_data */
 
-    edi->bNeedDoEdsam = edi->vecs.mon.neig
-        || edi->vecs.linfix.neig
-        || edi->vecs.linacc.neig
-        || edi->vecs.radfix.neig
-        || edi->vecs.radacc.neig
-        || edi->vecs.radcon.neig;
-
     alook = gmx_mtop_atomlookup_init(mtop);
 
     /* evaluate masses (reference structure) */
@@ -2499,6 +2492,15 @@ static void write_edo_legend(gmx_edsam_t ed, int nED, const output_env_t oenv)
 
     for (nr_edi = 1; nr_edi <= nED; nr_edi++)
     {
+        /* Remember for each ED group whether we have to do essential dynamics
+         * constraints or possibly only flooding */
+        edi->bNeedDoEdsam = edi->vecs.mon.neig
+            || edi->vecs.linfix.neig
+            || edi->vecs.linacc.neig
+            || edi->vecs.radfix.neig
+            || edi->vecs.radacc.neig
+            || edi->vecs.radcon.neig;
+
         fprintf(ed->edo, "#\n");
         fprintf(ed->edo, "# Summary of applied con/restraints for the ED group %c\n", get_EDgroupChar(nr_edi, nED));
         fprintf(ed->edo, "# Atoms in average structure: %d\n", edi->sav.nr);
@@ -2616,28 +2618,30 @@ static void write_edo_legend(gmx_edsam_t ed, int nED, const output_env_t oenv)
     edi         = ed->edpar;
     for (nr_edi = 1; nr_edi <= nED; nr_edi++)
     {
-        nice_legend(&setname, &nsets, &LegendStr, "RMSD to ref", "nm", get_EDgroupChar(nr_edi, nED) );
-
-        /* Essential dynamics, projections on eigenvectors */
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.mon, get_EDgroupChar(nr_edi, nED), "MON"   );
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.linfix, get_EDgroupChar(nr_edi, nED), "LINFIX");
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.linacc, get_EDgroupChar(nr_edi, nED), "LINACC");
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radfix, get_EDgroupChar(nr_edi, nED), "RADFIX");
-        if (edi->vecs.radfix.neig)
-        {
-            nice_legend(&setname, &nsets, &LegendStr, "RADFIX radius", "nm", get_EDgroupChar(nr_edi, nED));
-        }
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radacc, get_EDgroupChar(nr_edi, nED), "RADACC");
-        if (edi->vecs.radacc.neig)
-        {
-            nice_legend(&setname, &nsets, &LegendStr, "RADACC radius", "nm", get_EDgroupChar(nr_edi, nED));
-        }
-        nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radcon, get_EDgroupChar(nr_edi, nED), "RADCON");
-        if (edi->vecs.radcon.neig)
+        if (edi->bNeedDoEdsam) /* Only print ED legend if at least one ED option is on */
         {
-            nice_legend(&setname, &nsets, &LegendStr, "RADCON radius", "nm", get_EDgroupChar(nr_edi, nED));
-        }
+            nice_legend(&setname, &nsets, &LegendStr, "RMSD to ref", "nm", get_EDgroupChar(nr_edi, nED) );
 
+            /* Essential dynamics, projections on eigenvectors */
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.mon, get_EDgroupChar(nr_edi, nED), "MON"   );
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.linfix, get_EDgroupChar(nr_edi, nED), "LINFIX");
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.linacc, get_EDgroupChar(nr_edi, nED), "LINACC");
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radfix, get_EDgroupChar(nr_edi, nED), "RADFIX");
+            if (edi->vecs.radfix.neig)
+            {
+                nice_legend(&setname, &nsets, &LegendStr, "RADFIX radius", "nm", get_EDgroupChar(nr_edi, nED));
+            }
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radacc, get_EDgroupChar(nr_edi, nED), "RADACC");
+            if (edi->vecs.radacc.neig)
+            {
+                nice_legend(&setname, &nsets, &LegendStr, "RADACC radius", "nm", get_EDgroupChar(nr_edi, nED));
+            }
+            nice_legend_evec(&setname, &nsets, &LegendStr, &edi->vecs.radcon, get_EDgroupChar(nr_edi, nED), "RADCON");
+            if (edi->vecs.radcon.neig)
+            {
+                nice_legend(&setname, &nsets, &LegendStr, "RADCON radius", "nm", get_EDgroupChar(nr_edi, nED));
+            }
+        }
         edi = edi->next_edi;
     } /* end of 'pure' essential dynamics legend entries */
     n_edsam = nsets - n_flood;