X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_split-sep.F;h=9d0b82f7b57e9a17dea221b9a910759c6d7fed1a;hb=1d656a815651f26cc5ccb9ccf24d66cbbae2a048;hp=97442a3f630f68c999566a098d15b8b77ff0a976;hpb=b847bacd7f528a68d640b3d58d4f5b9ce3c6ede2;p=unres.git

diff --git a/source/unres/src_MD/energy_split-sep.F b/source/unres/src_MD/energy_split-sep.F
index 97442a3..9d0b82f 100644
--- a/source/unres/src_MD/energy_split-sep.F
+++ b/source/unres/src_MD/energy_split-sep.F
@@ -264,7 +264,12 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
       include 'COMMON.CONTROL'
-
+#ifndef DFA
+      edfadis=0.0d0
+      edfator=0.0d0
+      edfanei=0.0d0
+      edfabet=0.0d0
+#endif
 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 c      call flush(iout)
       if (modecalc.eq.12.or.modecalc.eq.14) then
@@ -396,16 +401,33 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
-
+#ifdef DFA
 C     BARTEK for dfa test!
-      if (wdfa_dist.gt.0) call edfad(edfadis)
+      if (wdfa_dist.gt.0) then 
+         call edfad(edfadis)
+      else
+         edfadis=0.0
+      endif
 c      print*, 'edfad is finished!', edfadis
-      if (wdfa_tor.gt.0) call edfat(edfator)
+      if (wdfa_tor.gt.0) then 
+         call edfat(edfator)
+      else
+         edfator=0.0
+      endif
 c      print*, 'edfat is finished!', edfator
-      if (wdfa_nei.gt.0) call edfan(edfanei)
+      if (wdfa_nei.gt.0) then 
+         call edfan(edfanei)
+      else
+         edfanei=0.0
+      endif
 c      print*, 'edfan is finished!', edfanei
-      if (wdfa_beta.gt.0) call edfab(edfabet)
+      if (wdfa_beta.gt.0) then 
+         call edfab(edfabet)
+      else
+         edfabet=0.0
+      endif
 c      print*, 'edfab is finished!', edfabet
+#endif
 c
 c Calculate the short-range part of Evdwpp
 c