Enable 4-letter resname in PDB output, keeps more pdbinfo.

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_chi.c

diff --git a/src/gromacs/gmxana/gmx_chi.c b/src/gromacs/gmxana/gmx_chi.c
index be8f57e5d75bfeaee8a27283c6d7adbe94304f1a..90362c04d07e4e940727ffd0d90bfa4dff2fe589 100644 (file)
--- a/src/gromacs/gmxana/gmx_chi.c
+++ b/src/gromacs/gmxana/gmx_chi.c
@@ -1057,7 +1057,6 @@ static void order_params(FILE *log,
 {
     FILE *fp;
     int   nh[edMax];
-    char  buf[STRLEN];
     int   i, Dih, Xi;
     real  S2Max, S2Min;
 
@@ -1170,11 +1169,10 @@ static void order_params(FILE *log,
         x0 *= 10.0; /* nm -> angstrom */
         y0 *= 10.0; /* nm -> angstrom */
         z0 *= 10.0; /* nm -> angstrom */
-        sprintf(buf, "%s%%6.f%%6.2f\n", get_pdbformat());
         for (i = 0; (i < 10); i++)
         {
-            fprintf(fp, buf, "ATOM  ", atoms->nr+1+i, "CA", "LEG", ' ',
-                    atoms->nres+1, ' ', x0, y0, z0+(1.2*i), 0.0, -0.1*i);
+            gmx_fprintf_pdb_atomline(fp, epdbATOM, atoms->nr+1+i, "CA", ' ', "LEG", ' ', atoms->nres+1, ' ',
+                                     x0, y0, z0+(1.2*i), 0.0, -0.1*i, "");
         }
         gmx_ffclose(fp);
     }