Fixed the homology gradient in finegrain mode

[unres.git] / source / wham / src / enecalc1.F

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index bdda141..0f7d34c 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -172,13 +172,13 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
         call enerprint(energia(0),fT)
 c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors",ftors
-      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
-     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
-      do ires=1,nres
-        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
-     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
-     &    (c(j,ires+nres),j=1,3)
-      enddo
+c      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+c     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+c      do ires=1,nres
+c        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+c     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+c     &    (c(j,ires+nres),j=1,3)
+c      enddo
         call intout
 #endif
         if (energia(0).ge.1.0d20) then
@@ -519,7 +519,7 @@ c        else
 c     &    potE(i,iparm),-entfac(i),rms_nat,iscore
      &    potE(i,nparmset),-entfac(i),rms_nat,iscore
 c        endif
-        write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
+c        write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
 #ifndef MPI
         if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
      &    -entfac(i),rms_nat,iscore)