cmake config typo

[unres.git] / source / unres / src_MD-M / MD_A-MTS.F

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 7a9e307..070476d 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1609,11 +1609,35 @@ c Removing the velocity of the center of mass
        write (iout,*) (vcm(j),j=1,3) 
       endif
       if (.not.rest) then              
-         call chainbuild
+         if (start_from_model) then
+          i_model=iran_num(1,constr_homology)
+          write (iout,*) 'starting from model ',i_model
+          do i=1,2*nres
+           do j=1,3
+            c(j,i)=chomo(j,i,i_model)
+           enddo
+          enddo
+
+          call int_from_cart(.true.,.false.)
+          call sc_loc_geom(.false.)
+          do i=1,nres-1
+            do j=1,3
+             dc(j,i)=c(j,i+1)-c(j,i)
+             dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+            enddo
+          enddo
+          do i=2,nres-1
+            do j=1,3
+             dc(j,i+nres)=c(j,i+nres)-c(j,i)
+             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+            enddo
+          enddo
+         endif
+c         call chainbuild_cart
          write (iout,*) "PREMINIM ",preminim
-         if(iranconf.ne.0 .or. preminim) then
+         if(iranconf.eq.0 .and. preminim) then
           if (overlapsc) then 
-           print *, 'Calling OVERLAP_SC'
+           write (iout,*) 'Calling OVERLAP_SC'
            call overlap_sc(fail)
           endif 
 
@@ -1640,6 +1664,81 @@ c Removing the velocity of the center of mass
              call enerprint(potEcomp)
           endif
          endif
+         if(iranconf.ne.0) then
+c 8/22/17 AL Loop to produce a low-energy random conformation
+          DO iranmin=1,10
+          if (overlapsc) then
+           if(me.eq.king.or..not.out1file) 
+     &        write (iout,*) 'Calling OVERLAP_SC'
+           call overlap_sc(fail)
+          endif
+
+          if (searchsc) then
+           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
+           print *,'SC_move',nft_sc,etot
+           if(me.eq.king.or..not.out1file)
+     &      write(iout,*) 'SC_move',nft_sc,etot
+          endif
+
+          if(dccart)then
+           print *, 'Calling MINIM_DC'
+           call minim_dc(etot,iretcode,nfun)
+          else
+           call geom_to_var(nvar,varia)
+           print *,'Calling MINIMIZE.'
+           call minimize(etot,varia,iretcode,nfun)
+           call var_to_geom(nvar,varia)
+          endif
+          if(me.eq.king.or..not.out1file)
+     &       write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+
+          if (isnan(etot) .or. etot.gt.1.0d4) then
+            write (iout,*) "Energy too large",etot,
+     &        " trying another random conformation"
+            do itrial=1,100
+              itmp=1
+              call gen_rand_conf(itmp,*30)
+              goto 40
+   30         write (iout,*) 'Failed to generate random conformation',
+     &          ', itrial=',itrial
+              write (*,*) 'Processor:',me,
+     &          ' Failed to generate random conformation',
+     &          ' itrial=',itrial
+              call intout
+#ifdef AIX
+              call flush_(iout)
+#else
+              call flush(iout)
+#endif
+            enddo
+            write (iout,'(a,i3,a)') 'Processor:',me,
+     &        ' error in generating random conformation.'
+            write (*,'(a,i3,a)') 'Processor:',me,
+     &        ' error in generating random conformation.'
+            call flush(iout)
+#ifdef MPI
+            call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+#else
+            stop
+#endif
+   40       continue
+          else
+            goto 44
+          endif
+          ENDDO
+
+          write (iout,'(a,i3,a)') 'Processor:',me,
+     &        ' failed to generate a low-energy random conformation.'
+            write (*,'(a,i3,a)') 'Processor:',me,
+     &        ' failed to generate a low-energy random conformation.'
+            call flush(iout)
+#ifdef MPI
+            call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
+#else
+            stop
+#endif
+   44     continue
+         endif
       endif      
       call chainbuild_cart
       call kinetic(EK)
@@ -1676,11 +1775,11 @@ c Removing the velocity of the center of mass
      &   "Time step reduced to",d_time,
      &   " because of too large initial acceleration."
       endif
-C      if(me.eq.king.or..not.out1file)then 
-C       write(iout,*) "Potential energy and its components"
-C       call enerprint(potEcomp)
+      if(me.eq.king.or..not.out1file)then 
+       write(iout,*) "Potential energy and its components"
+       call enerprint(potEcomp)
 c       write(iout,*) (potEcomp(i),i=0,n_ene)
-C      endif
+      endif
       potE=potEcomp(0)-potEcomp(20)
       totE=EK+potE
       itime=0