X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-HCD-5D%2Freadpdb.F;h=09e6e4e9889b00ce07696157c31c30c2b8720255;hb=fb796f6ccc7879c3ae3d07e87499aaa430469deb;hp=0167c00b2428db8b3bb5ebdd0f41714ac18da27f;hpb=7c5373260289072f6022e1d937ab775fc820e6a2;p=unres.git

diff --git a/source/cluster/wham/src-HCD-5D/readpdb.F b/source/cluster/wham/src-HCD-5D/readpdb.F
index 0167c00..09e6e4e 100644
--- a/source/cluster/wham/src-HCD-5D/readpdb.F
+++ b/source/cluster/wham/src-HCD-5D/readpdb.F
@@ -19,7 +19,7 @@ C geometry.
       character*3 seq,res
       character*5 atom
       character*80 card
-      double precision sccor(3,20)
+      double precision sccor(3,50)
       integer rescode
       integer iterter(maxres)
       efree_temp=0.0d0
@@ -61,6 +61,7 @@ c      write (2,*) "UNRES_PDB",unres_pdb
           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
@@ -71,7 +72,7 @@ c      write (2,*) "UNRES_PDB",unres_pdb
           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
@@ -327,7 +328,7 @@ c---------------------------------------------------------------------------
       character*3 seq,res
 c      character*5 atom
       character*80 card
-      dimension sccor(3,20)
+      dimension sccor(3,50)
       integer rescode
       logical lside,lprn
        if (lprn) then 
@@ -493,7 +494,7 @@ c---------------------------------------------------------------------------
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
-      dimension sccor(3,20)
+      dimension sccor(3,50)
       do j=1,3
         sccmj=0.0D0
         do i=1,nscat
@@ -555,7 +556,7 @@ C and convert the peptide geometry into virtual-chain geometry.
       character*3 seq,res
       character*5 atom
       character*80 card
-      double precision sccor(3,20)
+      double precision sccor(3,50)
       integer rescode,iterter(maxres)
       do i=1,maxres
          iterter(i)=0
@@ -854,5 +855,3 @@ c     &   vbld_inv(i+nres)
 
       return
       end
-      
-