Make editconf B-factor attachment more useful in practice

B-factor values will be added to residues unless an index is larger
than the number of residues or an option is specified. Protein residue
indices can start from any number and, in case they start from a large
number, there is no way to add B-factor values to residues.

This patch changes it to add B-factor values to residues unless the
number of B-factor values is larger than the number of residues.

Change-Id: Ifa67d6d6b5dc0f31e5b0d270ce255aece5ac7247

diff --git a/src/gromacs/gmxana/gmx_editconf.c b/src/gromacs/gmxana/gmx_editconf.c
index 76945173633be528722f8e33264e675c70b41eac..3abd2d7d233d863ded4f8601b129d5583241ecd0 100644 (file)
--- a/src/gromacs/gmxana/gmx_editconf.c
+++ b/src/gromacs/gmxana/gmx_editconf.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -235,14 +235,15 @@ void set_pdb_conf_bfac(int natoms, int nres, t_atoms *atoms, int n_bfac,
     int      i, n;
     gmx_bool found;
 
+    if (n_bfac > atoms->nres)
+    {
+        peratom = TRUE;
+    }
+
     bfac_max = -1e10;
     bfac_min = 1e10;
     for (i = 0; (i < n_bfac); i++)
     {
-        if (bfac_nr[i] - 1 >= atoms->nres)
-        {
-            peratom = TRUE;
-        }
         /*    if ((bfac_nr[i]-1<0) || (bfac_nr[i]-1>=atoms->nr))
            gmx_fatal(FARGS,"Index of B-Factor %d is out of range: %d (%g)",
            i+1,bfac_nr[i],bfac[i]); */
@@ -577,7 +578,7 @@ int gmx_editconf(int argc, char *argv[])
         "from a file with with following format: first line states number of",
         "entries in the file, next lines state an index",
         "followed by a B-factor. The B-factors will be attached per residue",
-        "unless an index is larger than the number of residues or unless the",
+        "unless the number of B-factors is larger than the number of the residues or unless the",
         "[TT]-atom[tt] option is set. Obviously, any type of numeric data can",
         "be added instead of B-factors. [TT]-legend[tt] will produce",
         "a row of CA atoms with B-factors ranging from the minimum to the",