X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-HCD-5D%2Freadpdb.F;h=a7bb52bfbd5bc493fd051db5cff8c71ece0a3d68;hb=75c81b9dbe2f7e18e73a9d61ee02980790335164;hp=09e6e4e9889b00ce07696157c31c30c2b8720255;hpb=fb796f6ccc7879c3ae3d07e87499aaa430469deb;p=unres.git

diff --git a/source/cluster/wham/src-HCD-5D/readpdb.F b/source/cluster/wham/src-HCD-5D/readpdb.F
index 09e6e4e..a7bb52b 100644
--- a/source/cluster/wham/src-HCD-5D/readpdb.F
+++ b/source/cluster/wham/src-HCD-5D/readpdb.F
@@ -13,7 +13,7 @@ C geometry.
       include 'COMMON.NAMES'
       include 'COMMON.CONTROL'
       integer i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity
-      logical lprn /.false./,fail
+      logical lprn /.false./,fail,sccalc
       double precision e1(3),e2(3),e3(3)
       double precision dcj,efree_temp
       character*3 seq,res
@@ -30,6 +30,7 @@ c      write (2,*) "UNRES_PDB",unres_pdb
       ires=0
       ires_old=0
       iii=0
+      sccalc=.false.
       lsecondary=.false.
       nhfrag=0
       nbfrag=0
@@ -73,11 +74,13 @@ c      write (2,*) "UNRES_PDB",unres_pdb
             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
@@ -101,6 +104,7 @@ 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
@@ -221,7 +225,7 @@ 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