lsecondary=.false.
nhfrag=0
nbfrag=0
+ iii=0
do
read (ipdbin,'(a80)',end=10) card
-! write (iout,'(a)') card
+c write (iout,'(a)') card
if (card(:5).eq.'HELIX') then
nhfrag=nhfrag+1
lsecondary=.true.
itype(ires_old-1)=ntyp1
iterter(ires_old-1)=1
itype(ires_old)=ntyp1
+ iterter(ires_old)=1
ishift1=ishift1+1
ibeg=2
-! write (iout,*) "Chain ended",ires,ishift,ires_old
+ write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
else
call sccenter(ires,iii,sccor)
endif
-c iii=0
+ iii=0
endif
! Read free energy
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
if (index(card(1:4),'ATOM').gt.0) then
read (card(12:16),*) atom
c write (2,'(a)') card
-! write (iout,*) "! ",atom," !",ires
+c write (iout,*) "ibeg",ibeg
+c write (iout,*) "! ",atom," !",ires
! if (atom.eq.'CA' .or. atom.eq.'CH3') then
read (card(23:26),*) ires
read (card(18:20),'(a3)') res
-! write (iout,*) "ires",ires,ires-ishift+ishift1,
-! & " ires_old",ires_old
-! write (iout,*) "ishift",ishift," ishift1",ishift1
-! write (iout,*) "IRES",ires-ishift+ishift1,ires_old
+c write (iout,*) "ires",ires,ires-ishift+ishift1,
+c & " ires_old",ires_old
+c write (iout,*) "ishift",ishift," ishift1",ishift1
+c write (iout,*) "IRES",ires-ishift+ishift1,ires_old
if (ires-ishift+ishift1.ne.ires_old) then
! Calculate the CM of the preceding residue.
! if (ibeg.eq.0) call sccenter(ires,iii,sccor)
if (ibeg.eq.0) then
-! write (iout,*) "Calculating sidechain center iii",iii
+c write (iout,*) "Calculating sidechain center iii",iii
if (unres_pdb) then
do j=1,3
dc(j,ires+nres)=sccor(j,iii)
! Start a new chain
ishift=-ires_old+ires-1 !!!!!
ishift1=ishift1-1 !!!!!
-! write (iout,*) "New chain started",ires,ishift,ishift1,"!"
+c write (iout,*) "New chain started",ires,ishift,ishift1,"!"
ires=ires-ishift+ishift1
ires_old=ires
ibeg=0
else
ires=ires-ishift+ishift1
endif
-! write (iout,*) "ires_old",ires_old," ires",ires
+c write (iout,*) "ires_old",ires_old," ires",ires
if (card(27:27).eq."A" .or. card(27:27).eq."B") then
! ishift1=ishift1+1
endif
-! write (2,*) "ires",ires," res ",res!," ity"!,ity
+c write (2,*) "ires",ires," res ",res!," ity"!,ity
if (atom.eq.'CA' .or. atom.eq.'CH3' .or.
& res.eq.'NHE'.and.atom(:2).eq.'HN') then
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)