X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Freadrtns_csa.F;h=112514fb4999f6f57785af233954d7aeaa7827e3;hb=9ad5403ff42e00836e5821d625cb48bf67332064;hp=17b2165cfa18c1d89b2ba66fdb4ff93790fac0ff;hpb=8055c4bbbbc16fd9499bf70d85f9a94697170300;p=unres.git

diff --git a/source/unres/src_CSA_DiL/readrtns_csa.F b/source/unres/src_CSA_DiL/readrtns_csa.F
index 17b2165..112514f 100644
--- 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
@@ -493,8 +501,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(itype(i))
-          vbld_inv(i+nres)=dsc_inv(itype(i))
+          vbld(i+nres)=dsc(iabs(itype(i)))
+          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -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
@@ -730,6 +738,7 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
+          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)
@@ -800,9 +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