X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Freadrtns_min.F;h=6352622de1372d5721816583ba41e018d89a5f8d;hb=b14bec9c0dc89d4a0f13baaaff62f982d785485e;hp=b6f8e2edf41de59c2e6721b75033841081a35b58;hpb=4677231d37cbe20d360cd65e3942b48aa4b2fe26;p=unres.git

diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F
index b6f8e2e..6352622 100644
--- a/source/unres/src_MIN/readrtns_min.F
+++ b/source/unres/src_MIN/readrtns_min.F
@@ -423,6 +423,9 @@ c        print *,'Finished reading pdb data'
 c        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
@@ -432,14 +435,19 @@ c        call contact(.false.,ncont_ref,icont_ref,co)
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
-c              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+              call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
               nsi=nsi+1
             enddo
             if(fail) write(iout,*)'Adding sidechain failed for res ',
      &              i,' after ',nsi,' trials'
           endif
          enddo
+C 9/29/12 Adam: Recalculate coordinates with new side chain positions
+         call chainbuild
         endif  
+C Following 2 lines for diagnostics; comment out if not needed
+        write (iout,*) "After sideadd"
+        call intout
       endif
       if (indpdb.eq.0) then
 C Read sequence if not taken from the pdb file.
@@ -691,7 +699,7 @@ C initial geometry.
 #endif
             do itrial=1,100
               itmp=1
-c              call gen_rand_conf(itmp,*30)
+              call gen_rand_conf(itmp,*30)
               goto 40
    30         write (iout,*) 'Failed to generate random conformation',
      &          ', itrial=',itrial
@@ -718,7 +726,7 @@ c              call gen_rand_conf(itmp,*30)
 #else
           do itrial=1,100
             itmp=1
-c            call gen_rand_conf(itmp,*31)
+            call gen_rand_conf(itmp,*31)
             goto 40
    31       write (iout,*) 'Failed to generate random conformation',
      &        ', itrial=',itrial