X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Freadrtns_min.F;h=9d444cfaaa0b9eaec0058dafa716f32115fed104;hb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;hp=b6f8e2edf41de59c2e6721b75033841081a35b58;hpb=862af3cfd0ee00d51a4f901d8141b05ba17a822d;p=unres.git

diff --git a/source/unres/src_MIN/readrtns_min.F b/source/unres/src_MIN/readrtns_min.F
index b6f8e2e..9d444cf 100644
--- a/source/unres/src_MIN/readrtns_min.F
+++ b/source/unres/src_MIN/readrtns_min.F
@@ -118,8 +118,7 @@ C Set up the time limit (caution! The time must be input in minutes!)
       dccart=(index(controlcard,'CART').gt.0)
       overlapsc=(index(controlcard,'OVERLAP').gt.0)
       overlapsc=.not.overlapsc
-      searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
-      searchsc=.not.searchsc
+      searchsc=(index(controlcard,'SEARCHSC').gt.0)
       sideadd=(index(controlcard,'SIDEADD').gt.0)
       energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
       outpdb=(index(controlcard,'PDBOUT').gt.0)
@@ -423,6 +422,9 @@ 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 +434,19 @@ 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 +698,7 @@ 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 +725,7 @@ 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