removed empty edr and xtc files with nm
authorBerk Hess <hess@csbl10.(none)>
Tue, 7 Sep 2010 11:16:20 +0000 (13:16 +0200)
committerBerk Hess <hess@csbl10.(none)>
Tue, 7 Sep 2010 11:16:20 +0000 (13:16 +0200)
src/mdlib/stat.c

index 6e6a19be75c6c7a13511d8e91bf9d5c2d343b3a8..ddf1d3b188fca4430d56e74889b965672e70daa9 100644 (file)
@@ -458,7 +458,7 @@ gmx_mdoutf_t *init_mdoutf(int nfile,const t_filenm fnm[],int mdrun_flags,
 
         sprintf(filemode, bAppendFiles ? "a+" : "w+");  
         
-        if (ir->eI != eiNM 
+        if ((EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
 #ifndef GMX_FAHCORE
             &&
             !(EI_DYNAMICS(ir->eI) &&
@@ -470,18 +470,21 @@ gmx_mdoutf_t *init_mdoutf(int nfile,const t_filenm fnm[],int mdrun_flags,
         {
             of->fp_trn = open_trn(ftp2fn(efTRN,nfile,fnm), filemode);
         }
-        if (!EI_ENERGY_MINIMIZATION(ir->eI) &&
+        if (EI_DYNAMICS(ir->eI) &&
             ir->nstxtcout > 0)
         {
             of->fp_xtc = open_xtc(ftp2fn(efXTC,nfile,fnm), filemode);
             of->xtc_prec = ir->xtcprec;
         }
-        of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
+        if (EI_DYNAMICS(ir->eI) || EI_ENERGY_MINIMIZATION(ir->eI))
+        {
+            of->fp_ene = open_enx(ftp2fn(efEDR,nfile,fnm), filemode);
+        }
         of->fn_cpt = opt2fn("-cpo",nfile,fnm);
         
         if (ir->efep != efepNO && ir->nstdhdl > 0 &&
             (ir->separate_dhdl_file == sepdhdlfileYES ) && 
-            !EI_ENERGY_MINIMIZATION(ir->eI))
+            EI_DYNAMICS(ir->eI))
         {
             if (bAppendFiles)
             {