X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2Freadrtns_csa.F;h=4031bcc4543aa877d7f0c83f9e36f112b80bcc9b;hb=c9b1860a53fbd6d95cdb6301b45aa4a114187196;hp=6e222d42a68ea1184a2950521a890f3fb84bbdad;hpb=951f0fe4ce7a66542c398754524d8ae3d9b5dc5a;p=unres.git

diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F
index 6e222d4..4031bcc 100644
--- a/source/unres/src_CSA/readrtns_csa.F
+++ b/source/unres/src_CSA/readrtns_csa.F
@@ -73,7 +73,7 @@ c      include 'COMMON.THREAD'
       include 'COMMON.MCM'
 c      include 'COMMON.MAP'
       include 'COMMON.HEADER'
-c      include 'COMMON.CSA'
+      include 'COMMON.CSA'
       include 'COMMON.CHAIN'
 c      include 'COMMON.MUCA'
 c      include 'COMMON.MD'
@@ -83,6 +83,7 @@ c      include 'COMMON.MD'
       character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
       character*80 ucase
       character*320 controlcard
+      external random_init
 
       nglob_csa=0
       eglob_csa=1d99
@@ -455,6 +456,9 @@ 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 +476,11 @@ 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
@@ -577,13 +586,8 @@ C     Juyong:READ read_info
 C     READ fragment information!!
 C     both routines should be in dfa.F file!!
 
-<<<<<<< HEAD
       if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
      &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
-=======
-      if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
-     &      .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
->>>>>>> adam
        call init_dfa_vars
        print*, 'init_dfa_vars finished!'
        call read_dfa_info
@@ -805,9 +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