Adam's corrections

[unres.git] / source / unres / src-HCD-5D / readpdb-mult.F

diff --git a/source/unres/src-HCD-5D/readpdb-mult.F b/source/unres/src-HCD-5D/readpdb-mult.F
index 9b99e64..cc9aec9 100644 (file)
--- a/source/unres/src-HCD-5D/readpdb-mult.F
+++ b/source/unres/src-HCD-5D/readpdb-mult.F
@@ -31,9 +31,10 @@ C geometry.
       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.
@@ -59,9 +60,10 @@ C geometry.
           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)
@@ -69,7 +71,7 @@ C geometry.
           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
@@ -77,19 +79,20 @@ c          iii=0
         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)
@@ -119,7 +122,7 @@ c              write (iout,*) "BEG ires",ires
 ! 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
@@ -136,11 +139,11 @@ c              write (iout,*) "BEG ires",ires
           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)