adding correction in cluster debug
authorAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Thu, 11 Feb 2016 07:21:25 +0000 (08:21 +0100)
committerAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Thu, 11 Feb 2016 07:21:25 +0000 (08:21 +0100)
source/cluster/wham/src-M/probabl.F

index d235ea5..d563daf 100644 (file)
@@ -140,7 +140,7 @@ c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
 c          call enerprint(energia(0),fT)
 c          call pdbout(totfree(i),16,i)
 #ifdef DEBUG
-          write (iout,*) i," energia",(energia(j),j=0,19)
+          write (iout,*) i," energia",(energia(j),j=0,max_ene)
           write (iout,*) "etot", etot
           write (iout,*) "ft(6)", ft(6)
 #endif
@@ -180,6 +180,7 @@ c        write (iout,*) evdw
         estr=enetb(18,i)
         esccor=enetb(19,i)
         edihcnstr=enetb(20,i)
+        evdw_t=enetb(21,i)
 c#ifdef SPLITELE
 c        etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
 c     &ft(1)*welec*ees+wvdwpp*evdw1