call etotal(energia(0),fT)
if (constr_homology) energia(0)=energia(0)+
& waga_homology(iset)*energia(22)
+ write (iout,*) "constr_homology",constr_homology," iset",iset,
+ & " waga_homology",waga_homology(iset)
#ifdef DEBUG
write (iout,*) "Conformation",i
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
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)