Added the change docs by Adam

[unres.git] / source / unres / src_CSA_DiL / readrtns_csa.F

diff --git a/source/unres/src_CSA_DiL/readrtns_csa.F b/source/unres/src_CSA_DiL/readrtns_csa.F
index e1d101d..112514f 100644 (file)
--- a/source/unres/src_CSA_DiL/readrtns_csa.F
+++ b/source/unres/src_CSA_DiL/readrtns_csa.F
@@ -455,6 +455,9 @@ c        print *,'Finished reading pdb data'
         call contact(.false.,ncont_ref,icont_ref,co)
 
         if (sideadd) then 
+C Following 2 lines for diagnostics; comment out if not needed
+         write (iout,*) "Before sideadd"
+         call intout
          if(me.eq.king.or..not.out1file)
      &    write(iout,*)'Adding sidechains'
          maxsi=1000
@@ -472,6 +475,11 @@ c              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
           endif
          enddo
         endif  
+C 10/03/12 Adam: Recalculate coordinates with new side chain positions
+        call chainbuild
+C Following 2 lines for diagnostics; comment out if not needed
+        write (iout,*) "After sideadd"
+        call intout
       endif
 
       if (indpdb.eq.0) then
@@ -509,9 +517,9 @@ c      print '(20i4)',(itype(i),i=1,nres)
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
          itel(i)=1
         else
@@ -801,9 +809,6 @@ c            call gen_rand_conf(itmp,*31)
 
       endif 
 C Generate distance constraints, if the PDB structure is to be regularized. 
-      if (nthread.gt.0) then
-        call read_threadbase
-      endif
       call setup_var
       if (me.eq.king .or. .not. out1file)
      & call intout