wham & cluster PBC

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

diff --git a/source/wham/src-HCD/readpdb.F b/source/wham/src-HCD/readpdb.F
index 8a85b8c..83c63ab 100644 (file)
--- a/source/wham/src-HCD/readpdb.F
+++ b/source/wham/src-HCD/readpdb.F
@@ -27,9 +27,10 @@ C geometry.
       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.
@@ -58,7 +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)
@@ -119,7 +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