cluster & wham Adam's PBC corrections

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

diff --git a/source/wham/src-HCD-5D/readpdb.F b/source/wham/src-HCD-5D/readpdb.F
index 855d754..83c63ab 100644 (file)
--- a/source/wham/src-HCD-5D/readpdb.F
+++ b/source/wham/src-HCD-5D/readpdb.F
@@ -20,15 +20,17 @@ C geometry.
       integer i,j,iii,ibeg,ishift,ishift1,ity,ires,ires_old
       double precision dcj
       integer rescode,kkk,lll,icha,cou,kupa,iprzes
-      logical lsecondary
+      logical lsecondary,sccalc
       integer iterter(maxres)
       double precision efree_temp
       iii=0
       ibeg=1
       ishift1=0
+      sccalc=.false.
+      ires=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.
@@ -57,7 +59,7 @@ C geometry.
           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)
@@ -66,11 +68,13 @@ C geometry.
             call sccenter(ires,iii,sccor)
           endif
           iii=0
+          sccalc=.true.
         endif
 ! Read free energy
         if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
 ! Fish out the ATOM cards.
         if (index(card(1:4),'ATOM').gt.0) then  
+          sccalc=.false.
           read (card(12:16),*) atom
 c          write (2,'(a)') card
 !          write (iout,*) "! ",atom," !",ires
@@ -94,6 +98,7 @@ c          write (2,'(a)') card
                 call sccenter(ires_old,iii,sccor)
               endif
               iii=0
+              sccalc=.true.
             endif
 ! Start new residue.
             if (res.eq.'Cl-' .or. res.eq.'Na+') then
@@ -115,7 +120,7 @@ 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,"!"
+              write (iout,*) "New chain started",ires,ishift,ishift1,"!"
               ires=ires-ishift+ishift1
               ires_old=ires
               ibeg=0
@@ -214,7 +219,7 @@ C          endif !unres_pdb
         endif  !itype.eq.ntyp1
       enddo
 C Calculate the CM of the last side chain.
-      call sccenter(ires,iii,sccor)
+      if (.not. sccalc) call sccenter(ires,iii,sccor)
       nsup=nres
       nstart_sup=1
       if (itype(nres).ne.10) then