wham is prining energies; all "good" changes seems to be revoked improve in rmsd...

[unres.git] / source / cluster / wham / src-M / energy_p_new.F

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 18a075c..a71e55b 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -112,6 +112,11 @@ c         print *,"calling multibody_eello"
          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 c         write (*,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
 c         print *,ecorr,ecorr5,ecorr6,eturn6
+      else
+         ecorr=0.0d0
+         ecorr5=0.0d0
+         ecorr6=0.0d0
+         eturn6=0.0d0
       endif
       if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
@@ -2206,7 +2211,7 @@ C         endif
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (j.le.1) cycle
+C          if (j.le.1) cycle
 C           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
 C     & .or.itype(j+2).eq.ntyp1
 C     &) cycle