X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fminimize_p.F;h=dbf9629bb2bad80666afac675cea8bda9242089a;hb=1d656a815651f26cc5ccb9ccf24d66cbbae2a048;hp=9192bc1770e13a82a80d14502e1821633645abba;hpb=640bb912c3b2b3ca0742fa4d15735e0eea2e7744;p=unres.git

diff --git a/source/unres/src_MD/minimize_p.F b/source/unres/src_MD/minimize_p.F
index 9192bc1..dbf9629 100644
--- a/source/unres/src_MD/minimize_p.F
+++ b/source/unres/src_MD/minimize_p.F
@@ -134,6 +134,7 @@ c----------------------------------------------------------------------------
       double precision z(maxres6),d_a_tmp(maxres6)
       double precision edum(0:n_ene),time_order(0:10)
       double precision Gcopy(maxres2,maxres2)
+      double precision e_tmp
       common /przechowalnia/ Gcopy
       integer icall /0/
 C Workers wait for variables and NF, and NFL from the boss 
@@ -229,12 +230,26 @@ c           call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
           call fricmat_mult(z,d_a_tmp)
         else if (iorder.eq.10) then
           call setup_fricmat
+        else if (iorder.eq.11) then
+c broadcast new value of iset
+          call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+        else if (iorder.eq.12) then
+c broadcast new value of iset and
+c calculate restraint homology energy and
+c sum it over FG_COMM
+          call MPI_Bcast(iset,1,MPI_INTEGER,king,FG_COMM,IERROR)
+          call e_modeller(e_tmp)
+          call MPI_Barrier(FG_COMM,IERR)
+          call MPI_Reduce(e_tmp,ehomology_constr,1,
+     &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+        else if (iorder.eq.13) then
+          call chainbuild
         endif
       enddo
       write (*,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',myrank,' leves ERGASTULUM.'
       write(*,*)'Processor',fg_rank,' wait times for respective orders',
-     & (' order[',i,']',time_order(i),i=0,10)
+     & (' order[',i,']',time_order(i),i=0,12)
       return
       end
 #endif
@@ -268,7 +283,7 @@ cd    write (iout,*) 'ETOTAL called from FUNC'
       f=energia(0)
 c     if (jjj.gt.0) then
 c       write (iout,'(10f8.3)') (rad2deg*x(i),i=1,n)
-c       write (iout,*) 'f=',etot
+c       write (iout,*) 'f=',f
 c       jjj=0
 c     endif
       return