From: Adam Liwo <adam@matrix.chem.cornell.edu>
Date: Thu, 14 Jun 2012 20:16:07 +0000 (-0400)
Subject: 6/14/12 by Adam - changes committed
X-Git-Tag: v.3.2~80^2~11^2~2
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=449f0bc66de5717bdcb192a98d7c4f35a077b8ee

6/14/12 by Adam - changes committed
---

diff --git a/source/unres/src_CSA/MP.o b/source/unres/src_CSA/MP.o
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diff --git a/source/unres/src_CSA/arcos.o b/source/unres/src_CSA/arcos.o
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diff --git a/source/unres/src_CSA/contact.o b/source/unres/src_CSA/contact.o
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diff --git a/source/unres/src_CSA/convert.o b/source/unres/src_CSA/convert.o
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diff --git a/source/unres/src_CSA/cored.o b/source/unres/src_CSA/cored.o
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diff --git a/source/unres/src_CSA/csa.o b/source/unres/src_CSA/csa.o
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diff --git a/source/unres/src_CSA/dfa.o b/source/unres/src_CSA/dfa.o
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diff --git a/source/unres/src_CSA/diff12.o b/source/unres/src_CSA/diff12.o
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diff --git a/source/unres/src_CSA/distfit.o b/source/unres/src_CSA/distfit.o
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diff --git a/source/unres/src_CSA/djacob.o b/source/unres/src_CSA/djacob.o
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diff --git a/source/unres/src_CSA/econstr_local.o b/source/unres/src_CSA/econstr_local.o
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diff --git a/source/unres/src_CSA/elecont.o b/source/unres/src_CSA/elecont.o
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diff --git a/source/unres/src_CSA/energy_p_new_barrier.o b/source/unres/src_CSA/energy_p_new_barrier.o
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diff --git a/source/unres/src_CSA/fitsq.o b/source/unres/src_CSA/fitsq.o
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diff --git a/source/unres/src_CSA/gen_rand_conf.o b/source/unres/src_CSA/gen_rand_conf.o
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diff --git a/source/unres/src_CSA/geomout_min.o b/source/unres/src_CSA/geomout_min.o
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diff --git a/source/unres/src_CSA/gradient_p.o b/source/unres/src_CSA/gradient_p.o
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diff --git a/source/unres/src_CSA/indexx.o b/source/unres/src_CSA/indexx.o
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diff --git a/source/unres/src_CSA/initialize_p.o b/source/unres/src_CSA/initialize_p.o
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diff --git a/source/unres/src_CSA/int_to_cart.o b/source/unres/src_CSA/int_to_cart.o
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diff --git a/source/unres/src_CSA/intcartderiv.o b/source/unres/src_CSA/intcartderiv.o
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diff --git a/source/unres/src_CSA/intcor.o b/source/unres/src_CSA/intcor.o
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diff --git a/source/unres/src_CSA/intlocal.o b/source/unres/src_CSA/intlocal.o
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diff --git a/source/unres/src_CSA/local_move.o b/source/unres/src_CSA/local_move.o
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diff --git a/source/unres/src_CSA/matmult.o b/source/unres/src_CSA/matmult.o
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diff --git a/source/unres/src_CSA/minim_jlee.o b/source/unres/src_CSA/minim_jlee.o
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diff --git a/source/unres/src_CSA/minim_mult.o b/source/unres/src_CSA/minim_mult.o
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diff --git a/source/unres/src_CSA/minimize_p.o b/source/unres/src_CSA/minimize_p.o
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diff --git a/source/unres/src_CSA/misc.o b/source/unres/src_CSA/misc.o
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diff --git a/source/unres/src_CSA/newconf.f b/source/unres/src_CSA/newconf.f
deleted file mode 100644
index 5f93b95..0000000
--- a/source/unres/src_CSA/newconf.f
+++ /dev/null
@@ -1,2454 +0,0 @@
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine make_var(n,idum,iter_csa)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.INTERACT'
-      include 'COMMON.HAIRPIN'
-      include 'COMMON.VAR'
-      include 'COMMON.DISTFIT'
-      include 'COMMON.GEO'
-      include 'COMMON.CONTROL'
-      logical nicht_getan,nicht_getan1,fail,lfound
-      integer nharp,iharp(4,maxres/3),nconf_harp
-      integer iisucc(mxio)
-      logical ifused(mxio)
-      integer nhx_seed(max_seed),ihx_seed(4,maxres/3,max_seed)
-      integer nhx_use(max_seed),ihx_use(0:4,maxres/3,max_seed)
-      integer nlx_seed(max_seed),ilx_seed(2,maxres/3,max_seed),
-     &         nlx_use(max_seed),ilx_use(maxres/3,max_seed)
-      real ran1,ran2
-
-      write (iout,*) 'make_var : nseed=',nseed,'ntry=',n
-      index=0
-
-c-----------------------------------------
-      if (n7.gt.0.or.n8.gt.0.or.n9.gt.0.or.n14.gt.0.or.n15.gt.0
-     &    .or.n16.gt.0.or.n17.gt.0.or.n18.gt.0) 
-     &           call select_frag(n7frag,n8frag,n14frag,
-     &           n15frag,nbefrag,iter_csa) 
-
-c---------------------------------------------------
-c N18 - random perturbation of one phi(=gamma) angle in a loop
-c
-      IF (n18.gt.0) THEN
-      nlx_tot=0
-      do iters=1,nseed
-        i1=is(iters)
-        nlx_seed(iters)=0
-        do i2=1,n14frag
-          if (lvar_frag(i2,1).eq.i1) then
-            nlx_seed(iters)=nlx_seed(iters)+5
-            ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2)
-            ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3)
-            ilx_use(nlx_seed(iters),iters)=5
-          endif
-        enddo
-        nlx_use(iters)=nlx_seed(iters)
-        nlx_tot=nlx_tot+nlx_seed(iters)
-      enddo
-
-      if (nlx_tot .ge. n18*nseed) then
-        ntot_gen=n18*nseed
-      else
-        ntot_gen=(nlx_tot/nseed)*nseed
-      endif
-
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-        if (nlx_use(iters).gt.0) then
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nlx_seed(iters))
-            if (ilx_use(iih,iters).gt.0) then
-              nicht_getan=.false.
-              ilx_use(iih,iters)=ilx_use(iih,iters)-1
-              nlx_use(iters)=nlx_use(iters)-1
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=18
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-           
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-
-          jr=iran_num(ilx_seed(1,iih,iters),ilx_seed(2,iih,iters))
-          d=ran_number(-pi,pi)
-          dihang_in(2,jr-2,1,index)=pinorm(dihang_in(2,jr-2,1,index)+d)
-
-
-          if (ngen.eq.ntot_gen) goto 145
-        endif
-      enddo
-      enddo
-  145 continue
-
-      ENDIF
-
-
-c-----------------------------------------
-c N17 : zip a beta in a seed by forcing one additional p-p contact
-c
-      IF (n17.gt.0) THEN
-      nhx_tot=0
-      do iters=1,nseed
-        i1=is(iters)
-        nhx_seed(iters)=0
-        nhx_use(iters)=0
-        do i2=1,nbefrag
-          if (avar_frag(i2,1).eq.i1) then
-            nhx_seed(iters)=nhx_seed(iters)+1
-            ihx_use(2,nhx_seed(iters),iters)=1
-            if (avar_frag(i2,5)-avar_frag(i2,3).le.3.and.
-     &           avar_frag(i2,2).gt.1.and.avar_frag(i2,4).lt.nres) then
-             ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
-             ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1
-             ihx_use(0,nhx_seed(iters),iters)=1
-             ihx_use(1,nhx_seed(iters),iters)=0
-             nhx_use(iters)=nhx_use(iters)+1
-            else
-              if (avar_frag(i2,4).gt.avar_frag(i2,5)) then
-               if (avar_frag(i2,2).gt.1.and.
-     &                     avar_frag(i2,4).lt.nres) then
-                ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
-                ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)+1
-                ihx_use(0,nhx_seed(iters),iters)=1
-                ihx_use(1,nhx_seed(iters),iters)=0
-                nhx_use(iters)=nhx_use(iters)+1
-               endif
-               if (avar_frag(i2,3).lt.nres.and.
-     &                     avar_frag(i2,5).gt.1) then
-                ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1
-                ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)-1
-                ihx_use(0,nhx_seed(iters),iters)=
-     &                    ihx_use(0,nhx_seed(iters),iters)+1
-                ihx_use(2,nhx_seed(iters),iters)=0
-                nhx_use(iters)=nhx_use(iters)+1
-               endif
-              else
-               if (avar_frag(i2,2).gt.1.and.
-     &                     avar_frag(i2,4).gt.1) then
-                ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,2)-1
-                ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,4)-1
-                ihx_use(0,nhx_seed(iters),iters)=1
-                ihx_use(1,nhx_seed(iters),iters)=0
-                nhx_use(iters)=nhx_use(iters)+1
-               endif
-               if (avar_frag(i2,3).lt.nres.and.
-     &                     avar_frag(i2,5).lt.nres) then
-                ihx_seed(1,nhx_seed(iters),iters)=avar_frag(i2,3)+1
-                ihx_seed(2,nhx_seed(iters),iters)=avar_frag(i2,5)+1
-                ihx_use(0,nhx_seed(iters),iters)=
-     &                    ihx_use(0,nhx_seed(iters),iters)+1
-                ihx_use(2,nhx_seed(iters),iters)=0
-                nhx_use(iters)=nhx_use(iters)+1
-               endif
-              endif
-            endif
-          endif
-        enddo
-
-        nhx_tot=nhx_tot+nhx_use(iters)
-cd        write (iout,*) "debug N17",iters,nhx_seed(iters),
-cd     &                     nhx_use(iters),nhx_tot
-      enddo
-
-      if (nhx_tot .ge. n17*nseed) then
-        ntot_gen=n17*nseed
-      else if (nhx_tot .ge. nseed) then
-        ntot_gen=(nhx_tot/nseed)*nseed
-      else
-        ntot_gen=nhx_tot
-      endif
-cd      write (iout,*) "debug N17==",ntot_gen,nhx_tot,nseed
-
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-        if (nhx_use(iters).gt.0) then
-cd          write (iout,*) "debug N17",nhx_use(iters),ngen,ntot_gen
-cd          write (iout,*) "debugN17^",
-cd     &                    (ihx_use(0,k,iters),k=1,nhx_use(iters))
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nhx_seed(iters))
-cd            write (iout,*) "debugN17^",iih
-            if (ihx_use(0,iih,iters).gt.0) then
-              iim=iran_num(1,2)
-cd                write (iout,*) "debugN17=",iih,nhx_seed(iters)
-cd                write (iout,*) "debugN17-",iim,'##',
-cd     &                           (ihx_use(k,iih,iters),k=0,2)
-cd                call flush(iout)
-              do while (ihx_use(iim,iih,iters).eq.1)
-                iim=iran_num(1,2)
-cd                write (iout,*) "debugN17-",iim,'##',
-cd     &                           (ihx_use(k,iih,iters),k=0,2)
-cd                call flush(iout)
-              enddo
-              nicht_getan=.false.
-              ihx_use(iim,iih,iters)=1
-              ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 
-              nhx_use(iters)=nhx_use(iters)-1
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=17
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-
-          if (iim.eq.1) then
-            idata(1,index)=ihx_seed(1,iih,iters)
-            idata(2,index)=ihx_seed(2,iih,iters)
-          else
-            idata(1,index)=ihx_seed(3,iih,iters)
-            idata(2,index)=ihx_seed(4,iih,iters)
-          endif
-
-          if (ngen.eq.ntot_gen) goto 115
-        endif
-      enddo
-      enddo
-  115 continue
-      write (iout,*) "N17",n17," ngen/nseed",ngen/nseed,
-     &                           ngen,nseed
-
-
-      ENDIF
-c-----------------------------------------
-c N16 : slide non local beta in a seed by +/- 1 or +/- 2
-c
-      IF (n16.gt.0) THEN
-      nhx_tot=0
-      do iters=1,nseed
-        i1=is(iters)
-        nhx_seed(iters)=0
-        do i2=1,n7frag
-          if (bvar_frag(i2,1).eq.i1) then
-            nhx_seed(iters)=nhx_seed(iters)+1
-            ihx_seed(1,nhx_seed(iters),iters)=bvar_frag(i2,3)
-            ihx_seed(2,nhx_seed(iters),iters)=bvar_frag(i2,4)
-            ihx_seed(3,nhx_seed(iters),iters)=bvar_frag(i2,5)
-            ihx_seed(4,nhx_seed(iters),iters)=bvar_frag(i2,6)
-            ihx_use(0,nhx_seed(iters),iters)=4
-            do i3=1,4
-              ihx_use(i3,nhx_seed(iters),iters)=0
-            enddo
-          endif
-        enddo
-        nhx_use(iters)=4*nhx_seed(iters)
-        nhx_tot=nhx_tot+nhx_seed(iters)
-cd        write (iout,*) "debug N16",iters,nhx_seed(iters)
-      enddo
-
-      if (4*nhx_tot .ge. n16*nseed) then
-        ntot_gen=n16*nseed
-      else if (4*nhx_tot .ge. nseed) then
-        ntot_gen=(4*nhx_tot/nseed)*nseed
-      else
-        ntot_gen=4*nhx_tot
-      endif
-      write (iout,*) "debug N16",ntot_gen,4*nhx_tot,nseed
-
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-        if (nhx_use(iters).gt.0) then
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nhx_seed(iters))
-            if (ihx_use(0,iih,iters).gt.0) then
-              iim=iran_num(1,4)
-              do while (ihx_use(iim,iih,iters).eq.1)
-cd                write (iout,*) iim,
-cd     &                ihx_use(0,iih,iters),ihx_use(iim,iih,iters)
-                iim=iran_num(1,4)
-              enddo
-              nicht_getan=.false.
-              ihx_use(iim,iih,iters)=1
-              ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 
-              nhx_use(iters)=nhx_use(iters)-1
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=16
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-
-          do i=1,4
-           idata(i,index)=ihx_seed(i,iih,iters)
-          enddo
-          idata(5,index)=iim           
-
-          if (ngen.eq.ntot_gen) goto 116
-        endif
-      enddo
-      enddo
-  116 continue
-      write (iout,*) "N16",n16," ngen/nseed",ngen/nseed,
-     &                           ngen,nseed
-      ENDIF
-c-----------------------------------------
-c N15 : copy two 2nd structure elements from 1 or 2 conf. in bank to a seed
-c
-      IF (n15.gt.0) THEN
-
-       do iters=1,nseed
-         iseed=is(iters)
-         do i=1,mxio
-           ifused(i)=.false.
-         enddo
-
-         do idummy=1,n15
-           iter=0
-   84      continue
-
-           iran=0
-           iif=iran_num(1,n15frag)
-           do while( (ifused(iif) .or. svar_frag(iif,1).eq.iseed) .and.
-     &                      iran.le.mxio )
-            iif=iran_num(1,n15frag)
-            iran=iran+1
-           enddo
-           if(iran.ge.mxio) goto 811
-
-           iran=0
-           iig=iran_num(1,n15frag)
-           do while( (ifused(iig) .or. svar_frag(iig,1).eq.iseed  .or. 
-     &             .not.(svar_frag(iif,3).lt.svar_frag(iig,2).or.
-     &                   svar_frag(iig,3).lt.svar_frag(iif,2)) ) .and.
-     &                      iran.le.mxio )
-            iig=iran_num(1,n15frag)
-            iran=iran+1
-           enddo
-           if(iran.ge.mxio) goto 811
-
-           index=index+1
-           movenx(index)=15
-           parent(1,index)=iseed
-           parent(2,index)=svar_frag(iif,1)
-           parent(3,index)=svar_frag(iig,1)
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-           ifused(iif)=.true.
-           ifused(iig)=.true.
-           call newconf_copy(idum,dihang_in(1,1,1,index),
-     &             svar_frag(iif,1),svar_frag(iif,2),svar_frag(iif,3))
-
-           do j=svar_frag(iig,2),svar_frag(iig,3)
-             do i=1,4
-              dihang_in(i,j,1,index)=bvar(i,j,1,svar_frag(iig,1))
-             enddo
-           enddo
-
-
-           if(iter.lt.10) then
-            call check_old(icheck,index)
-            if(icheck.eq.1) then 
-              index=index-1
-              ifused(iif)=.false. 
-              goto 84
-            endif
-           endif
-
-  811     continue
-         enddo
-       enddo
-      ENDIF
-
-c-----------------------------------------
-c N14 local_move (Maurizio) for loops in a seed
-c
-      IF (n14.gt.0) THEN
-      nlx_tot=0
-      do iters=1,nseed
-        i1=is(iters)
-        nlx_seed(iters)=0
-        do i2=1,n14frag
-          if (lvar_frag(i2,1).eq.i1) then
-            nlx_seed(iters)=nlx_seed(iters)+3
-            ilx_seed(1,nlx_seed(iters),iters)=lvar_frag(i2,2)
-            ilx_seed(2,nlx_seed(iters),iters)=lvar_frag(i2,3)
-            ilx_use(nlx_seed(iters),iters)=3
-          endif
-        enddo
-        nlx_use(iters)=nlx_seed(iters)
-        nlx_tot=nlx_tot+nlx_seed(iters)
-cd        write (iout,*) "debug N14",iters,nlx_seed(iters)
-      enddo
-
-      if (nlx_tot .ge. n14*nseed) then
-        ntot_gen=n14*nseed
-      else
-        ntot_gen=(nlx_tot/nseed)*nseed
-      endif
-cd      write (iout,*) "debug N14",ntot_gen,n14frag,nseed
-
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-        if (nlx_use(iters).gt.0) then
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nlx_seed(iters))
-            if (ilx_use(iih,iters).gt.0) then
-              nicht_getan=.false.
-              ilx_use(iih,iters)=ilx_use(iih,iters)-1
-              nlx_use(iters)=nlx_use(iters)-1
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=14
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-          idata(1,index)=ilx_seed(1,iih,iters)
-          idata(2,index)=ilx_seed(2,iih,iters)
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-           
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-
-          if (ngen.eq.ntot_gen) goto 131
-        endif
-      enddo
-      enddo
-  131 continue
-cd      write (iout,*) "N14",n14," ngen/nseed",ngen/nseed,
-cd     &                           ngen,nseed
-
-      ENDIF
-c-----------------------------------------
-c N9 : shift a helix in a seed
-c
-      IF (n9.gt.0) THEN
-      nhx_tot=0
-      do iters=1,nseed
-        i1=is(iters)
-        nhx_seed(iters)=0
-        do i2=1,n8frag
-          if (hvar_frag(i2,1).eq.i1) then
-            nhx_seed(iters)=nhx_seed(iters)+1
-            ihx_seed(1,nhx_seed(iters),iters)=hvar_frag(i2,2)
-            ihx_seed(2,nhx_seed(iters),iters)=hvar_frag(i2,3)
-            ihx_use(0,nhx_seed(iters),iters)=4
-            do i3=1,4
-              ihx_use(i3,nhx_seed(iters),iters)=0
-            enddo
-          endif
-        enddo
-        nhx_use(iters)=4*nhx_seed(iters)
-        nhx_tot=nhx_tot+nhx_seed(iters)
-cd        write (iout,*) "debug N9",iters,nhx_seed(iters)
-      enddo
-
-      if (4*nhx_tot .ge. n9*nseed) then
-        ntot_gen=n9*nseed
-      else
-        ntot_gen=(4*nhx_tot/nseed)*nseed
-      endif
-cd      write (iout,*) "debug N9",ntot_gen,n8frag,nseed
-
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-        if (nhx_use(iters).gt.0) then
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nhx_seed(iters))
-            if (ihx_use(0,iih,iters).gt.0) then
-              iim=iran_num(1,4)
-              do while (ihx_use(iim,iih,iters).eq.1)
-cd                write (iout,*) iim,
-cd     &                ihx_use(0,iih,iters),ihx_use(iim,iih,iters)
-                iim=iran_num(1,4)
-              enddo
-              nicht_getan=.false.
-              ihx_use(iim,iih,iters)=1
-              ihx_use(0,iih,iters)=ihx_use(0,iih,iters)-1 
-              nhx_use(iters)=nhx_use(iters)-1
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=9
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-
-          jstart=max(nnt,ihx_seed(1,iih,iters)+1)
-          jend=min(nct,ihx_seed(2,iih,iters))
-cd          write (iout,*) "debug N9",iters,iih,jstart,jend
-          if (iim.eq.1) then
-            ishift=-2
-          else if (iim.eq.2) then
-            ishift=-1
-          else if (iim.eq.3) then
-            ishift=1
-          else if (iim.eq.4) then
-            ishift=2
-          else
-            write (iout,*) 'CHUJ NASTAPIL: iim=',iim
-            call mpi_abort(mpi_comm_world,ierror,ierrcode)
-          endif
-          do j=jstart,jend
-            if (itype(j).eq.10) then
-              iang=2
-            else
-              iang=4
-            endif
-            do i=1,iang
-              if (j+ishift.ge.nnt.and.j+ishift.le.nct)
-     &          dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed)
-            enddo
-          enddo
-          if (ishift.gt.0) then
-           do j=0,ishift-1
-            if (itype(jend+j).eq.10) then
-              iang=2
-            else
-              iang=4
-            endif
-            do i=1,iang
-              if (jend+j.ge.nnt.and.jend+j.le.nct)
-     &          dihang_in(i,jstart+j,1,index)=bvar(i,jend+j,1,iseed)
-            enddo
-           enddo
-          else
-           do j=0,-ishift-1
-            if (itype(jstart+j).eq.10) then
-              iang=2
-            else
-              iang=4
-            endif
-            do i=1,iang
-              if (jend+j.ge.nnt.and.jend+j.le.nct)
-     &          dihang_in(i,jend+j,1,index)=bvar(i,jstart+j,1,iseed)
-            enddo
-           enddo
-          endif
-          if (ngen.eq.ntot_gen) goto 133
-        endif
-      enddo
-      enddo
-  133 continue
-cd      write (iout,*) "N9",n9," ngen/nseed",ngen/nseed,
-cd     &                           ngen,nseed
-
-      ENDIF
-c-----------------------------------------
-c N8 : copy a helix from bank to seed
-c
-      if (n8.gt.0) then 
-       if (n8frag.lt.n8) then 
-          write (iout,*) "N8: only ",n8frag,'helices'
-          n8c=n8frag
-       else
-          n8c=n8
-       endif
-
-       do iters=1,nseed
-         iseed=is(iters)
-         do i=1,mxio
-           ifused(i)=.false.
-         enddo
-
-
-         do idummy=1,n8c
-           iter=0
-   94      continue
-           iran=0
-           iif=iran_num(1,n8frag)
-           do while( (ifused(iif) .or. hvar_frag(iif,1).eq.iseed) .and.
-     &                      iran.le.mxio )
-            iif=iran_num(1,n8frag)
-            iran=iran+1
-           enddo
-            
-           if(iran.ge.mxio) goto 911
-
-           index=index+1
-           movenx(index)=8
-           parent(1,index)=iseed
-           parent(2,index)=hvar_frag(iif,1)
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-           ifused(iif)=.true.
-           if (hvar_frag(iif,3)-hvar_frag(iif,2).le.6) then
-             call newconf_copy(idum,dihang_in(1,1,1,index),
-     &             hvar_frag(iif,1),hvar_frag(iif,2),hvar_frag(iif,3))
-           else
-              ih_start=iran_num(hvar_frag(iif,2),hvar_frag(iif,3)-6)
-              ih_end=iran_num(ih_start,hvar_frag(iif,3))
-             call newconf_copy(idum,dihang_in(1,1,1,index),
-     &             hvar_frag(iif,1),ih_start,ih_end)
-           endif
-           iter=iter+1
-           if(iter.lt.10) then
-            call check_old(icheck,index)
-            if(icheck.eq.1) then 
-              index=index-1
-              ifused(iif)=.false. 
-              goto 94
-            endif
-           endif
-
-
-  911     continue
-
-         enddo
-       enddo
-
-      endif
-
-c-----------------------------------------
-c N7 : copy nonlocal beta fragment from bank to seed
-c
-      if (n7.gt.0) then 
-       if (n7frag.lt.n7) then 
-          write (iout,*) "N7: only ",n7frag,'nonlocal fragments'
-          n7c=n7frag
-       else
-          n7c=n7
-       endif
-
-       do i=1,maxres
-         do j=1,mxio2
-            iff_in(i,j)=0
-         enddo
-       enddo
-       index2=0
-       do i=1,mxio
-         isend2(i)=0
-       enddo
-
-       do iters=1,nseed
-         iseed=is(iters)
-         do i=1,mxio
-           ifused(i)=.false.
-         enddo
-
-         do idummy=1,n7c
-           iran=0
-           iif=iran_num(1,n7frag)
-           do while( (ifused(iif) .or. bvar_frag(iif,1).eq.iseed) .and.
-     &                      iran.le.mxio )
-            iif=iran_num(1,n7frag)
-            iran=iran+1
-           enddo
-            
-cd       write (*,'(3i5,l,4i5)'),iters,idummy,iif,ifused(iif),
-cd     &                    bvar_frag(iif,1),iseed,iran,index2
-         
-           if(iran.ge.mxio) goto 999
-           if(index2.ge.mxio2) goto 999 
-
-           index=index+1
-           movenx(index)=7
-           parent(1,index)=iseed
-           parent(2,index)=bvar_frag(iif,1)
-           index2=index2+1
-           isend2(index)=index2
-           ifused(iif)=.true.
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-           do k=1,numch
-            do j=2,nres-1
-             do i=1,4
-              dihang_in2(i,j,k,index2)=bvar(i,j,k,bvar_frag(iif,1))
-             enddo
-            enddo
-           enddo
-
-           if (bvar_frag(iif,2).eq.4) then                                                                  
-             do i=bvar_frag(iif,3),bvar_frag(iif,4)
-               iff_in(i,index2)=1                                                              
-             enddo                                                                   
-             if (bvar_frag(iif,5).lt.bvar_frag(iif,6)) then
-cd               print *,'###',bvar_frag(iif,3),bvar_frag(iif,4),
-cd     &                 bvar_frag(iif,5),bvar_frag(iif,6)
-               do i=bvar_frag(iif,5),bvar_frag(iif,6)
-                 iff_in(i,index2)=1                                                              
-               enddo                                                                   
-             else
-cd               print *,'###',bvar_frag(iif,3),bvar_frag(iif,4),
-cd     &                 bvar_frag(iif,6),bvar_frag(iif,5)
-               do i=bvar_frag(iif,6),bvar_frag(iif,5)
-                 iff_in(i,index2)=1                                                              
-               enddo                                                                   
-             endif
-           endif
-
-           do k=1,numch
-            do j=2,nres-1
-             do i=1,4
-              dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-             enddo
-            enddo
-           enddo
-
-
-  999     continue
-
-         enddo
-       enddo
-
-      endif
-c-----------------------------------------------
-c N6 : copy random continues fragment from bank to seed
-c
-      do iters=1,nseed
-       iseed=is(iters)
-       do idummy=1,n6
-        isize=(is2-is1+1)*ran1(idum)+is1
-        index=index+1
-        movenx(index)=6
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-        iter=0
-  104   continue
-        if(icycle.le.0) then
-         i1=nconf*  ran1(idum)+1
-         i1=nbank-nconf+i1
-        else
-         i1=nbank*  ran1(idum)+1
-        endif
-        if(i1.eq.iseed) goto 104
-        iter=iter+1
-        call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
-        parent(1,index)=iseed
-        parent(2,index)=i1
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 104
-        endif
-       enddo
-      enddo
-c-----------------------------------------
-      if (n3.gt.0.or.n4.gt.0) call gen_hairpin
-      nconf_harp=0
-      do iters=1,nseed
-        if (nharp_seed(iters).gt.0) nconf_harp=nconf_harp+1
-      enddo      
-c-----------------------------------------
-c N3 : copy hairpin from bank to seed
-c
-      do iters=1,nseed
-       iseed=is(iters)
-       nsucc=0
-       nacc=0
-       do idummy=1,n3
-        index=index+1
-        iter=0
-  124   continue
-        if(icycle.le.0) then
-         i1=nconf*  ran1(idum)+1
-         i1=nbank-nconf+i1
-        else
-         i1=nbank*  ran1(idum)+1
-        endif
-        if(i1.eq.iseed) goto 124
-        do k=1,nsucc
-          if (i1.eq.iisucc(k).and.nsucc.lt.nconf_harp-1) goto 124
-        enddo
-        nsucc=nsucc+1
-        iisucc(nsucc)=i1
-        iter=iter+1
-        call newconf_residue_hairpin(idum,dihang_in(1,1,1,index),
-     &     i1,fail)
-        if (fail) then
-          if (icycle.le.0 .and. nsucc.eq.nconf .or. 
-     &        icycle.gt.0 .and. nsucc.eq.nbank)  then
-            index=index-1
-            goto 125
-          else
-            goto 124
-          endif
-        endif
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 124
-        endif
-        movenx(index)=3
-        parent(1,index)=iseed
-        parent(2,index)=i1
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-        nacc=nacc+1
-       enddo
-c if not enough hairpins, supplement with windows
-  125  continue
-cdd       if (n3.ne.0) write (iout,*) "N3",n3," nsucc",nsucc," nacc",nacc 
-       do idummy=nacc+1,n3
-        isize=(is2-is1+1)*ran1(idum)+is1
-        index=index+1
-        movenx(index)=6
-        parent(1,index)=iseed
-        parent(2,index)=i1
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-        iter=0
-  114   continue
-        if(icycle.le.0) then
-         i1=nconf*  ran1(idum)+1
-         i1=nbank-nconf+i1
-        else
-         i1=nbank*  ran1(idum)+1
-        endif
-        if(i1.eq.iseed) goto 114
-        iter=iter+1
-        call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 114
-        endif
-       enddo
-      enddo
-c-----------------------------------------
-c N4 : shift a turn in hairpin in seed
-c
-      IF (N4.GT.0) THEN
-      if (4*nharp_tot .ge. n4*nseed) then
-        ntot_gen=n4*nseed
-      else
-        ntot_gen=(4*nharp_tot/nseed)*nseed
-      endif
-      ngen=0
-      do while (ngen.lt.ntot_gen)
-      do iters=1,nseed
-        iseed=is(iters)
-c        write (iout,*) 'iters',iters,' iseed',iseed,' nharp_seed',
-c     &     nharp_seed(iters),' nharp_use',nharp_use(iters),
-c     &     ' ntot_gen',ntot_gen
-c        write (iout,*) 'iharp_use(0)',
-c     &     (iharp_use(0,k,iters),k=1,nharp_seed(iters))
-        if (nharp_use(iters).gt.0) then
-          nicht_getan=.true.
-          do while (nicht_getan)
-            iih=iran_num(1,nharp_seed(iters))
-c            write (iout,*) 'iih',iih,' iharp_use',
-c     &            (iharp_use(k,iih,iters),k=1,4)
-            if (iharp_use(0,iih,iters).gt.0) then
-              nicht_getan1=.true.
-              do while (nicht_getan1)
-                iim=iran_num(1,4)
-                nicht_getan1=iharp_use(iim,iih,iters).eq.1
-              enddo
-              nicht_getan=.false.
-              iharp_use(iim,iih,iters)=1
-              iharp_use(0,iih,iters)=iharp_use(0,iih,iters)-1 
-              nharp_use(iters)=nharp_use(iters)-1
-cdd              write (iout,'(a16,i3,a5,i2,a10,2i4)') 
-cdd     &           'N4 selected hairpin',iih,' move',iim,' iharp_seed',
-cdd     &            iharp_seed(1,iih,iters),iharp_seed(2,iih,iters)
-            endif
-          enddo
-          ngen=ngen+1
-          index=index+1
-          movenx(index)=4
-          parent(1,index)=iseed
-          parent(2,index)=0
-
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-          do k=1,numch
-            do j=2,nres-1
-              do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-              enddo
-            enddo
-          enddo
-          jstart=iharp_seed(1,iih,iters)+1
-          jend=iharp_seed(2,iih,iters)
-          if (iim.eq.1) then
-            ishift=-2
-          else if (iim.eq.2) then
-            ishift=-1
-          else if (iim.eq.3) then
-            ishift=1
-          else if (iim.eq.4) then
-            ishift=2
-          else
-            write (iout,*) 'CHUJ NASTAPIL: iim=',iim
-            call mpi_abort(mpi_comm_world,ierror,ierrcode)
-          endif
-c          write (iout,*) 'jstart',jstart,' jend',jend,' ishift',ishift
-c          write (iout,*) 'Before turn shift'
-c          do j=2,nres-1
-c            theta(j+1)=dihang_in(1,j,1,index)
-c            phi(j+2)=dihang_in(2,j,1,index)
-c            alph(j)=dihang_in(3,j,1,index)
-c            omeg(j)=dihang_in(4,j,1,index)
-c          enddo
-c          call intout
-          do j=jstart,jend
-            if (itype(j).eq.10) then
-              iang=2
-            else
-              iang=4
-            endif
-            do i=1,iang
-              if (j+ishift.ge.nnt.and.j+ishift.le.nct)
-     &          dihang_in(i,j+ishift,1,index)=bvar(i,j,1,iseed)
-            enddo
-          enddo
-c          write (iout,*) 'After turn shift'
-c          do j=2,nres-1
-c            theta(j+1)=dihang_in(1,j,1,index)
-c            phi(j+2)=dihang_in(2,j,1,index)
-c            alph(j)=dihang_in(3,j,1,index)
-c            omeg(j)=dihang_in(4,j,1,index)
-c          enddo
-c          call intout
-          if (ngen.eq.ntot_gen) goto 135
-        endif
-      enddo
-      enddo
-c if not enough hairpins, supplement with windows
-c      write (iout,*) 'end of enddo'
-  135 continue
-cdd      write (iout,*) "N4",n4," ngen/nseed",ngen/nseed,
-cdd     &                           ngen,nseed
-      do iters=1,nseed
-        iseed=is(iters)
-        do idummy=ngen/nseed+1,n4
-          isize=(is2-is1+1)*ran1(idum)+is1
-          index=index+1
-          movenx(index)=6
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-
-          iter=0
-  134     continue
-          if(icycle.le.0) then
-          i1=nconf*  ran1(idum)+1
-          i1=nbank-nconf+i1
-          else
-            i1=nbank*  ran1(idum)+1
-          endif
-          if(i1.eq.iseed) goto 134
-            iter=iter+1
-            call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
-            parent(1,index)=iseed
-            parent(2,index)=i1
-            if(iter.lt.10) then
-              call check_old(icheck,index)
-            if(icheck.eq.1) goto 134
-          endif
-        enddo
-      enddo
-      ENDIF
-c-----------------------------------------
-c N5 : copy one residue from bank to seed (normally switched off - use N1)
-c
-      do iters=1,nseed
-       iseed=is(iters)
-       isize=1
-       do i=1,n5
-        index=index+1
-        movenx(index)=5
-
-           if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-           endif
-
-
-        iter=0
-  105   continue
-        if(icycle.le.0) then
-         i1=nconf*  ran1(idum)+1
-         i1=nbank-nconf+i1
-        else
-         i1=nbank*  ran1(idum)+1
-        endif
-        if(i1.eq.iseed) goto 105
-        iter=iter+1
-        call newconf_residue(idum,dihang_in(1,1,1,index),i1,isize)
-        parent(1,index)=iseed
-        parent(2,index)=i1
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 105
-        endif
-       enddo
-      enddo
-c-----------------------------------------
-c N2 : copy backbone of one residue from bank or first bank to seed
-c (normally switched off - use N1)
-c
-      do iters=1,nseed
-       iseed=is(iters)
-       do i=n2,1,-1
-        if(icycle.le.0.and.iuse.gt.nconf-irr) then
-         iseed=ran1(idum)*nconf+1
-         iseed=nbank-nconf+iseed
-        endif
-        index=index+1
-        movenx(index)=2
-
-        if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-        endif
-
-        iter=0
-  102   i1=  ran1(idum)*nbank+1
-        if(i1.eq.iseed) goto 102
-        iter=iter+1
-        if(icycle.le.0.and.iuse.gt.nconf-irr) then
-         nran=mod(i-1,nran0)+3
-         call newconf1arr(idum,dihang_in(1,1,1,index),nran,i1)
-         parent(1,index)=-iseed
-         parent(2,index)=-i1
-        else if(icycle.le.0.and.iters.le.iuse) then
-         nran=mod(i-1,nran0)+1
-         call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1)
-         parent(1,index)=iseed
-         parent(2,index)=-i1
-        else
-         nran=mod(i-1,nran1)+1
-         if(ran1(idum).lt.0.5) then
-          call newconf1abr(idum,dihang_in(1,1,1,index),nran,i1)
-          parent(1,index)=iseed
-          parent(2,index)=-i1
-         else
-          call newconf1abb(idum,dihang_in(1,1,1,index),nran,i1)
-          parent(1,index)=iseed
-          parent(2,index)=i1
-         endif
-        endif
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 102
-        endif
-       enddo
-      enddo
-c-----------------------------------------
-c N1 : copy backbone or sidechain of one residue from bank or 
-c      first bank to seed
-c
-      do iters=1,nseed
-       iseed=is(iters)
-       do i=n1,1,-1
-        if(icycle.le.0.and.iuse.gt.nconf-irr) then
-         iseed=ran1(idum)*nconf+1
-         iseed=nbank-nconf+iseed
-        endif
-        index=index+1
-        movenx(index)=1
-
-        if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-        endif
-
-        iter=0
-  101   i1=  ran1(idum)*nbank+1
-
-        if(i1.eq.iseed) goto 101
-        iter=iter+1
-        if(icycle.le.0.and.iuse.gt.nconf-irr) then
-         nran=mod(i-1,nran0)+3
-         call newconf1rr(idum,dihang_in(1,1,1,index),nran,i1)
-         parent(1,index)=-iseed
-         parent(2,index)=-i1
-        else if(icycle.le.0.and.iters.le.iuse) then
-         nran=mod(i-1,nran0)+1
-         call newconf1br(idum,dihang_in(1,1,1,index),nran,i1)
-         parent(1,index)=iseed
-         parent(2,index)=-i1
-        else
-         nran=mod(i-1,nran1)+1
-         if(ran1(idum).lt.0.5) then
-          call newconf1br(idum,dihang_in(1,1,1,index),nran,i1)
-          parent(1,index)=iseed
-          parent(2,index)=-i1
-         else
-          call newconf1bb(idum,dihang_in(1,1,1,index),nran,i1)
-          parent(1,index)=iseed
-          parent(2,index)=i1
-         endif
-        endif
-        if(iter.lt.10) then
-         call check_old(icheck,index)
-         if(icheck.eq.1) goto 101
-        endif
-       enddo
-      enddo
-c-----------------------------------------
-c N0 just all seeds
-c
-      IF (n0.gt.0) THEN
-      do iters=1,nseed
-       iseed=is(iters)
-       index=index+1
-       movenx(index)=0
-       parent(1,index)=iseed
-       parent(2,index)=0
-
-       if (vdisulf) then
-             nss_in(index)=bvar_nss(iseed)
-             do ij=1,nss_in(index)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-       endif
-
-       do k=1,numch
-        do j=2,nres-1
-         do i=1,4
-          dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-         enddo
-        enddo
-       enddo
-      enddo
-      ENDIF
-c-----------------------------------------
-      if (vdisulf) then
-      do iters=1,nseed
-       iseed=is(iters)
-
-        do k=1,numch
-          do j=2,nres-1
-            theta(j+1)=bvar(1,j,k,iseed)
-            phi(j+2)=bvar(2,j,k,iseed)
-            alph(j)=bvar(3,j,k,iseed)
-            omeg(j)=bvar(4,j,k,iseed)
-          enddo
-        enddo
-        call chainbuild
-
-cd       write(iout,*) 'makevar DYNSS',iseed,'#',bvar_ns(iseed),
-cd     &     (bvar_s(k,iseed),k=1,bvar_ns(iseed)),
-cd     &     bvar_nss(iseed),
-cd     &     (bvar_ss(1,k,iseed)-nres,'-',
-cd     &      bvar_ss(2,k,iseed)-nres,k=1,bvar_nss(iseed))
-
-       do i1=1,bvar_ns(iseed)
-c
-c N10 fussion of free halfcysteines in seed 
-c      first select CYS with distance < 7A
-c
-         do j1=i1+1,bvar_ns(iseed)
-           if (dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres)
-     &         .lt.7.0.and.
-     &         iabs(bvar_s(i1,iseed)-bvar_s(j1,iseed)).gt.3) then
-
-             index=index+1
-             movenx(index)=10
-             parent(1,index)=iseed
-             parent(2,index)=0
-             do ij=1,bvar_nss(iseed)
-               iss_in(ij,index)=bvar_ss(1,ij,iseed)
-               jss_in(ij,index)=bvar_ss(2,ij,iseed)
-             enddo
-             ij=bvar_nss(iseed)+1
-             nss_in(index)=ij
-             iss_in(ij,index)=bvar_s(i1,iseed)+nres
-             jss_in(ij,index)=bvar_s(j1,iseed)+nres
-
-cd             write(iout,*) 'makevar NSS0',index,
-cd     &   dist(bvar_s(i1,iseed)+nres,bvar_s(j1,iseed)+nres),
-cd     &   nss_in(index),iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-
-           endif
-         enddo
-c
-c N11 type I transdisulfidation
-c
-         do j1=1,bvar_nss(iseed)
-           if (dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed))
-     &         .lt.7.0.and.
-     &         iabs(bvar_s(i1,iseed)-(bvar_ss(1,j1,iseed)-nres))
-     &         .gt.3) then
-
-             index=index+1
-             movenx(index)=11
-             parent(1,index)=iseed
-             parent(2,index)=0
-             do ij=1,bvar_nss(iseed)
-               if (ij.ne.j1) then
-                iss_in(ij,index)=bvar_ss(1,ij,iseed)
-                jss_in(ij,index)=bvar_ss(2,ij,iseed)
-               endif
-             enddo
-             nss_in(index)=bvar_nss(iseed)
-             iss_in(j1,index)=bvar_s(i1,iseed)+nres
-             jss_in(j1,index)=bvar_ss(1,j1,iseed)
-             if (iss_in(j1,index).gt.jss_in(j1,index)) then
-               iss_in(j1,index)=bvar_ss(1,j1,iseed)
-               jss_in(j1,index)=bvar_s(i1,iseed)+nres
-             endif
-
-cd             write(iout,*) 'makevar NSS1 #1',index,
-cd     &       bvar_s(i1,iseed),bvar_ss(1,j1,iseed)-nres,
-cd     &       dist(bvar_s(i1,iseed)+nres,bvar_ss(1,j1,iseed)),
-cd     &       (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
-cd     &       ij=1,nss_in(index))
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-           endif
-           if (dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed))
-     &         .lt.7.0.and.
-     &         iabs(bvar_s(i1,iseed)-(bvar_ss(2,j1,iseed)-nres))
-     &         .gt.3) then
-
-             index=index+1
-             movenx(index)=11
-             parent(1,index)=iseed
-             parent(2,index)=0
-             do ij=1,bvar_nss(iseed)
-               if (ij.ne.j1) then
-                iss_in(ij,index)=bvar_ss(1,ij,iseed)
-                jss_in(ij,index)=bvar_ss(2,ij,iseed)
-               endif
-             enddo
-             nss_in(index)=bvar_nss(iseed)
-             iss_in(j1,index)=bvar_s(i1,iseed)+nres
-             jss_in(j1,index)=bvar_ss(2,j1,iseed)
-             if (iss_in(j1,index).gt.jss_in(j1,index)) then
-               iss_in(j1,index)=bvar_ss(2,j1,iseed)
-               jss_in(j1,index)=bvar_s(i1,iseed)+nres
-             endif
-
-
-cd             write(iout,*) 'makevar NSS1 #2',index,
-cd     &       bvar_s(i1,iseed),bvar_ss(2,j1,iseed)-nres,
-cd     &       dist(bvar_s(i1,iseed)+nres,bvar_ss(2,j1,iseed)),
-cd     &       (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
-cd     &       ij=1,nss_in(index))
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-
-           endif
-         enddo
-       enddo
-
-c
-c N12 type II transdisulfidation
-c
-       do i1=1,bvar_nss(iseed)
-         do j1=i1+1,bvar_nss(iseed)
-            if (dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed))
-     &		.lt.7.0.and.
-     &          dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed))
-     &		.lt.7.0.and.
-     &		iabs(bvar_ss(1,i1,iseed)-bvar_ss(1,j1,iseed))
-     &          .gt.3.and.
-     &		iabs(bvar_ss(2,i1,iseed)-bvar_ss(2,j1,iseed))
-     &          .gt.3) then
-             index=index+1
-             movenx(index)=12
-             parent(1,index)=iseed
-             parent(2,index)=0
-             do ij=1,bvar_nss(iseed)
-               if (ij.ne.i1 .and. ij.ne.j1) then
-                iss_in(ij,index)=bvar_ss(1,ij,iseed)
-                jss_in(ij,index)=bvar_ss(2,ij,iseed)
-               endif
-             enddo
-             nss_in(index)=bvar_nss(iseed)
-             iss_in(i1,index)=bvar_ss(1,i1,iseed)
-             jss_in(i1,index)=bvar_ss(1,j1,iseed)
-             if (iss_in(i1,index).gt.jss_in(i1,index)) then
-               iss_in(i1,index)=bvar_ss(1,j1,iseed)
-               jss_in(i1,index)=bvar_ss(1,i1,iseed)
-             endif
-             iss_in(j1,index)=bvar_ss(2,i1,iseed)
-             jss_in(j1,index)=bvar_ss(2,j1,iseed)
-             if (iss_in(j1,index).gt.jss_in(j1,index)) then
-               iss_in(j1,index)=bvar_ss(2,j1,iseed)
-               jss_in(j1,index)=bvar_ss(2,i1,iseed)
-             endif
-
-
-cd             write(iout,*) 'makevar NSS2 #1',index,
-cd     &       bvar_ss(1,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres, 
-cd     &       dist(bvar_ss(1,i1,iseed),bvar_ss(1,j1,iseed)),
-cd     &       bvar_ss(2,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres,
-cd     &       dist(bvar_ss(2,i1,iseed),bvar_ss(2,j1,iseed)),
-cd     &       (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
-cd     &       ij=1,nss_in(index))
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-
-           endif
-
-            if (dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed))
-     &		.lt.7.0.and.
-     &          dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed))
-     &		.lt.7.0.and.
-     &		iabs(bvar_ss(1,i1,iseed)-bvar_ss(2,j1,iseed))
-     &          .gt.3.and.
-     &		iabs(bvar_ss(2,i1,iseed)-bvar_ss(1,j1,iseed))
-     &          .gt.3) then
-             index=index+1
-             movenx(index)=12
-             parent(1,index)=iseed
-             parent(2,index)=0
-             do ij=1,bvar_nss(iseed)
-               if (ij.ne.i1 .and. ij.ne.j1) then
-                iss_in(ij,index)=bvar_ss(1,ij,iseed)
-                jss_in(ij,index)=bvar_ss(2,ij,iseed)
-               endif
-             enddo
-             nss_in(index)=bvar_nss(iseed)
-             iss_in(i1,index)=bvar_ss(1,i1,iseed)
-             jss_in(i1,index)=bvar_ss(2,j1,iseed)
-             if (iss_in(i1,index).gt.jss_in(i1,index)) then
-               iss_in(i1,index)=bvar_ss(2,j1,iseed)
-               jss_in(i1,index)=bvar_ss(1,i1,iseed)
-             endif
-             iss_in(j1,index)=bvar_ss(2,i1,iseed)
-             jss_in(j1,index)=bvar_ss(1,j1,iseed)
-             if (iss_in(j1,index).gt.jss_in(j1,index)) then
-               iss_in(j1,index)=bvar_ss(1,j1,iseed)
-               jss_in(j1,index)=bvar_ss(2,i1,iseed)
-             endif
-
-
-cd             write(iout,*) 'makevar NSS2 #2',index,
-cd     &       bvar_ss(1,i1,iseed)-nres,bvar_ss(2,j1,iseed)-nres, 
-cd     &       dist(bvar_ss(1,i1,iseed),bvar_ss(2,j1,iseed)),
-cd     &       bvar_ss(2,i1,iseed)-nres,bvar_ss(1,j1,iseed)-nres,
-cd     &       dist(bvar_ss(2,i1,iseed),bvar_ss(1,j1,iseed)),
-cd     &       (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
-cd     &       ij=1,nss_in(index))
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-
-           endif
-
-
-         enddo
-       enddo
-c
-c N13 removal of disulfide bond
-c
-      if (bvar_nss(iseed).gt.0) then
-        i1=bvar_nss(iseed)*ran1(idum)+1
-
-             index=index+1
-             movenx(index)=13
-             parent(1,index)=iseed
-             parent(2,index)=0
-             ij=0
-             do j1=1,bvar_nss(iseed)
-              if (j1.ne.i1) then
-               ij=ij+1
-               iss_in(ij,index)=bvar_ss(1,j1,iseed)
-               jss_in(ij,index)=bvar_ss(2,j1,iseed)
-              endif
-             enddo
-             nss_in(index)=bvar_nss(iseed)-1
-
-cd             write(iout,*) 'NSS3',index,i1,
-cd     &   bvar_ss(1,i1,iseed)-nres,'=',bvar_ss(2,i1,iseed)-nres,'#',
-cd     &   (iss_in(ij,index)-nres,'-',jss_in(ij,index)-nres,
-cd     &   ij=1,nss_in(index))
-
-             do k=1,numch
-              do j=2,nres-1
-               do i=1,4
-                dihang_in(i,j,k,index)=bvar(i,j,k,iseed)
-               enddo
-              enddo
-             enddo
-
-      endif
-
-      enddo
-      endif
-c-----------------------------------------
-
-
-
-      if(index.ne.n) write(iout,*)'make_var : ntry=',index
-
-      n=index
-cd      do ii=1,n
-cd        write (istat,*) "======== ii=",ii," the dihang array"
-cd        do i=1,nres
-cd       write (istat,'(i5,4f15.5)') i,(dihang_in(k,i,1,ii)*rad2deg,k=1,4)
-cd        enddo
-cd      enddo
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine check_old(icheck,n)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      data ctdif /10./
-      data ctdiff /60./
-
-      i1=n
-      do i2=1,n-1
-       diff=0.d0
-       do m=1,numch
-        do j=2,nres-1
-         do i=1,4
-          dif=rad2deg*dabs(dihang_in(i,j,m,i1)-dihang_in(i,j,m,i2))
-          if(dif.gt.180.0) dif=360.0-dif
-          if(dif.gt.ctdif) goto 100
-          diff=diff+dif
-          if(diff.gt.ctdiff) goto 100
-         enddo
-        enddo
-       enddo
-       icheck=1
-       return
-  100  continue
-      enddo
-
-      icheck=0
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1rr(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=rvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=ntotgr
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=rvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1br(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.TORCNSTR'
-      include 'COMMON.CONTROL'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=ntotgr
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-       if(i2ndstr.gt.0) then
-        rtmp=ran1(idum)
-        if(rtmp.le.rdih_bias) then
-         i=0
-         do j=1,ndih_nconstr
-          if(igroup(2,1,iran).eq.idih_nconstr(j))i=j
-         enddo
-         if(i.eq.0) then
-          juhc=0
-4321      juhc=juhc+1
-          iran=  ran1(idum)*number+1
-          i=0
-          do j=1,ndih_nconstr
-           if(igroup(2,1,iran).eq.idih_nconstr(j))i=j
-          enddo
-          if(i.eq.0.or.juhc.lt.1000)goto 4321
-          if(juhc.eq.1000) then
-           print *, 'move 6 : failed to find unconstrained group'
-           write(iout,*) 'move 6 : failed to find unconstrained group'
-          endif
-         endif
-        endif
-       endif
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=rvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1bb(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=ntotgr
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=bvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1arr(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=rvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=nres-2
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=rvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1abr(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.TORCNSTR'
-      include 'COMMON.CONTROL'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=nres-2
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-      if(i2ndstr.gt.0) then
-       rtmp=ran1(idum)
-       if(rtmp.le.rdih_bias) then
-        iran=ran1(idum)*ndih_nconstr+1
-        iran=idih_nconstr(iran)
-       endif
-      endif
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-rvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=rvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf1abb(idum,vvar,nran,i1)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.TORCNSTR'
-      include 'COMMON.CONTROL'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-      do index=1,nran
-       iold(index) = 0
-      enddo
-
-      number=nres-2
-
-      iter=0
-      do index=1,nran
-   10  iran=  ran1(idum)*number+1
-      if(i2ndstr.gt.0) then
-       rtmp=ran1(idum)
-       if(rtmp.le.rdih_bias) then
-        iran=ran1(idum)*ndih_nconstr+1
-        iran=idih_nconstr(iran)
-       endif
-      endif
-       if(iter.gt.number) return
-       iter=iter+1
-       if(iter.eq.1) goto 11
-       do ind=1,index-1
-        if(iran.eq.iold(ind)) goto 10
-       enddo
-   11  continue
-
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
-        if(dif.gt.180.) dif=360.-dif
-        if(dif.gt.ctdif) goto 20
-       enddo
-       if(iter.gt.number) goto 20
-       goto 10
-   20  continue
-       do ind=1,ngroup(iran)
-        i=igroup(1,ind,iran)
-        j=igroup(2,ind,iran)
-        k=igroup(3,ind,iran)
-        vvar(i,j,k)=bvar(i,j,k,i1)
-       enddo
-       iold(index)=iran
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf_residue(idum,vvar,i1,isize)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.TORCNSTR'
-      include 'COMMON.CONTROL'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      if (iseed.gt.mxio .or. iseed.lt.1) then
-        write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
-        call mpi_abort(mpi_comm_world,ierror,ierrcode)
-      endif
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-
-      k=1
-      number=nres+isize-2
-      iter=1
-   10 iran=  ran1(idum)*number+1
-      if(i2ndstr.gt.0) then
-       rtmp=ran1(idum)
-       if(rtmp.le.rdih_bias) then
-        iran=ran1(idum)*ndih_nconstr+1
-        iran=idih_nconstr(iran)
-       endif
-      endif
-      istart=iran-isize+1
-      iend=iran
-      if(istart.lt.2) istart=2
-      if(iend.gt.nres-1) iend=nres-1
-
-      if(iter.eq.1) goto 11
-      do ind=1,iter-1
-       if(iran.eq.iold(ind)) goto 10
-      enddo
-   11 continue
-
-      do j=istart,iend
-       do i=1,4
-         dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
-         if(dif.gt.180.) dif=360.-dif
-         if(dif.gt.ctdif) goto 20
-       enddo
-      enddo
-      iold(iter)=iran
-      iter=iter+1
-      if(iter.gt.number) goto 20
-      goto 10
-
-   20 continue
-      do j=istart,iend
-       do i=1,4
-        vvar(i,j,k)=bvar(i,j,k,i1)
-       enddo
-      enddo
-
-      return
-      end
-
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf_copy(idum,vvar,i1,istart,iend)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.TORCNSTR'
-      include 'COMMON.CONTROL'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      ctdif=10.
-
-      if (iseed.gt.mxio .or. iseed.lt.1) then
-        write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
-        call mpi_abort(mpi_comm_world,ierror,ierrcode)
-      endif
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-
-
-      do j=istart,iend
-       do i=1,4
-        vvar(i,j,1)=bvar(i,j,1,i1)
-       enddo
-      enddo
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine newconf_residue_hairpin(idum,vvar,i1,fail)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      real ran1,ran2
-      dimension vvar(mxang,maxres,mxch),iold(ntotal)
-      integer nharp,iharp(4,maxres/3),icipa(maxres/3)
-      logical fail,not_done
-      ctdif=10.
-
-      fail=.false.
-      if (iseed.gt.mxio .or. iseed.lt.1) then
-        write (iout,*) 'Dimension ERROR in NEWCONF: ISEED',iseed
-        call mpi_abort(mpi_comm_world,ierror,ierrcode)
-      endif
-      do k=1,numch
-       do j=2,nres-1
-        do i=1,4
-         vvar(i,j,k)=bvar(i,j,k,iseed)
-        enddo
-       enddo
-      enddo
-      do k=1,numch
-      do j=2,nres-1
-        theta(j+1)=bvar(1,j,k,i1)
-        phi(j+2)=bvar(2,j,k,i1)
-        alph(j)=bvar(3,j,k,i1)
-        omeg(j)=bvar(4,j,k,i1)
-      enddo
-      enddo
-c      call intout
-      call chainbuild
-      call hairpin(.false.,nharp,iharp)
-
-      if (nharp.eq.0) then
-        fail=.true.
-        return
-      endif
-
-      n_used=0
-
-      DO III=1,NHARP
-
-      not_done = .true.
-      icount=0
-      do while (not_done)
-        icount=icount+1
-        iih=iran_num(1,nharp)
-        do k=1,n_used
-          if (iih.eq.icipa(k)) then
-            iih=0
-            goto 22
-          endif
-        enddo
-        not_done=.false.
-        n_used=n_used+1
-        icipa(n_used)=iih
-   22   continue
-        not_done = not_done .and. icount.le.nharp
-      enddo
-
-      if (iih.eq.0) then
-        write (iout,*) "CHUJ NASTAPIL W NEWCONF_RESIDUE_HAIRPIN!!!!"
-        fail=.true.
-        return
-      endif
-      
-      istart=iharp(1,iih)+1
-      iend=iharp(2,iih)
-
-cdd      write (iout,*) "newconf_residue_hairpin: iih",iih,
-cdd     &   " istart",istart," iend",iend
-
-      do k=1,numch
-      do j=istart,iend
-       do i=1,4
-         dif=rad2deg*dabs(vvar(i,j,k)-bvar(i,j,k,i1))
-         if(dif.gt.180.) dif=360.-dif
-         if(dif.gt.ctdif) goto 20
-       enddo
-      enddo
-      enddo
-      goto 10
-   20 continue
-      do k=1,numch
-      do j=istart,iend
-       do i=1,4
-        vvar(i,j,k)=bvar(i,j,k,i1)
-       enddo
-      enddo
-      enddo
-c      do j=1,numch
-c       do l=2,nres-1
-c        write (iout,'(4f8.3)') (rad2deg*vvar(i,l,j),i=1,4)
-c       enddo
-c      enddo
-      return
-   10 continue
-      ENDDO
-
-      fail=.true.
-
-      return
-      end
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine gen_hairpin
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      include 'COMMON.HAIRPIN'
-
-c      write (iout,*) 'Entering GEN_HAIRPIN'
-      do iters=1,nseed
-        i1=is(iters)
-        do k=1,numch
-          do j=2,nres-1
-            theta(j+1)=bvar(1,j,k,i1)
-            phi(j+2)=bvar(2,j,k,i1)
-            alph(j)=bvar(3,j,k,i1)
-            omeg(j)=bvar(4,j,k,i1)
-          enddo
-        enddo
-        call chainbuild
-        call hairpin(.false.,nharp_seed(iters),iharp_seed(1,1,iters))
-      enddo
-
-      nharp_tot=0
-      do iters=1,nseed
-        nharp_tot=nharp_tot+nharp_seed(iters)
-        nharp_use(iters)=4*nharp_seed(iters)
-        do j=1,nharp_seed(iters)
-          iharp_use(0,j,iters)=4
-          do k=1,4
-            iharp_use(k,j,iters)=0
-          enddo
-        enddo
-      enddo
-
-      write (iout,*) 'GEN_HAIRPIN: nharp_tot',nharp_tot
-cdd      do i=1,nseed
-cdd        write (iout,*) 'seed',i 
-cdd        write (iout,*) 'nharp_seed',nharp_seed(i),
-cdd     &     ' nharp_use',nharp_use(i)
-cd        write (iout,*) 'iharp_seed, iharp_use'
-cd        do j=1,nharp_seed(i)
-cd          write (iout,'(7i3)') iharp_seed(1,j,i),iharp_seed(2,j,i),
-cd     &      (iharp_use(k,j,i),k=0,4) 
-cd        enddo
-cdd      enddo
-      return
-      end
-
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-ccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine select_frag(nn,nh,nl,ns,nb,i_csa)
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CSA'
-      include 'COMMON.BANK'
-      include 'COMMON.CHAIN'
-      include 'COMMON.GEO'
-      include 'COMMON.VAR'
-      include 'COMMON.HAIRPIN'
-      include 'COMMON.DISTFIT'
-      character*50 linia
-      integer isec(maxres)
-
-
-      nn=0
-      nh=0
-      nl=0
-      ns=0
-      nb=0
-cd      write (iout,*) 'Entering select_frag'
-      do i1=1,nbank
-        do i=1,nres
-          isec(i)=0
-        enddo
-        do k=1,numch
-          do j=2,nres-1
-            theta(j+1)=bvar(1,j,k,i1)
-            phi(j+2)=bvar(2,j,k,i1)
-            alph(j)=bvar(3,j,k,i1)
-            omeg(j)=bvar(4,j,k,i1)
-          enddo
-        enddo
-        call chainbuild
-cd        write (iout,*) ' -- ',i1,' -- ' 
-        call secondary2(.false.)
-c
-c bvar_frag nn==pair of nonlocal strands in beta sheet (loop>4)
-c               strands > 4 residues; used by N7 and N16
-c
-        do j=1,nbfrag
-c
-Ctest 09/12/02 bfrag(2,j)-bfrag(1,j).gt.3
-c
-              do i=bfrag(1,j),bfrag(2,j)
-                isec(i)=1
-              enddo
-              do i=bfrag(4,j),bfrag(3,j),sign(1,bfrag(3,j)-bfrag(4,j))
-                isec(i)=1
-              enddo
-
-           if ( (bfrag(3,j).lt.bfrag(4,j) .or.
-     &          bfrag(4,j)-bfrag(2,j).gt.4) .and. 
-     &          bfrag(2,j)-bfrag(1,j).gt.4 ) then
-             nn=nn+1
-
-
-             if (bfrag(3,j).lt.bfrag(4,j)) then
-               write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)') 
-     &                     "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
-     &                         ,",",bfrag(3,j)-1,"-",bfrag(4,j)-1
-             else
-               write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)') 
-     &                     "select",bfrag(1,j)-1,"-",bfrag(2,j)-1
-     &                         ,",",bfrag(4,j)-1,"-",bfrag(3,j)-1
-
-             endif
-cd             call write_pdb(i_csa*1000+nn+nh,linia,0d0)
-
-             bvar_frag(nn,1)=i1
-             bvar_frag(nn,2)=4
-             do i=1,4
-               bvar_frag(nn,i+2)=bfrag(i,j)
-             enddo
-           endif
-        enddo
-
-c
-c hvar_frag nh==helices; used by N8 and N9
-c
-        do j=1,nhfrag
-
-              do i=hfrag(1,j),hfrag(2,j)
-                isec(i)=2
-              enddo
-
-          if ( hfrag(2,j)-hfrag(1,j).gt.4 ) then
-            nh=nh+1
-
-cd            write(linia,'(a6,i3,a1,i3)')
-cd     &                "select",hfrag(1,j)-1,"-",hfrag(2,j)-1
-cd            call write_pdb(i_csa*1000+nn+nh,linia,0d0)
-
-            hvar_frag(nh,1)=i1
-            hvar_frag(nh,2)=hfrag(1,j)
-            hvar_frag(nh,3)=hfrag(2,j)
-          endif
-        enddo
-
-        
-cv        write(iout,'(i4,1pe12.4,1x,1000i1)') 
-cv     &         i1,bene(i1),(isec(i),i=1,nres)
-cv            write(linia,'(i4,1x,1000i1)') 
-cv     &         i1,(isec(i),i=1,nres)
-cv            call write_pdb(i_csa*1000+i1,linia,bene(i1))
-c
-c lvar_frag nl==loops; used by N14
-c
-        i=1
-        nl1=nl
-        do while (i.lt.nres)
-          if (isec(i).eq.0) then
-           nl=nl+1
-           lvar_frag(nl,1)=i1
-           lvar_frag(nl,2)=i
-           i=i+1
-           do while (isec(i).eq.0.and.i.le.nres)
-             i=i+1
-           enddo
-           lvar_frag(nl,3)=i-1
-           if (lvar_frag(nl,3)-lvar_frag(nl,2).lt.1) nl=nl-1
-          endif
-          i=i+1
-        enddo
-cd        write(iout,'(4i5)') (i,(lvar_frag(i,ii),ii=1,3),i=nl1+1,nl)
-
-c
-c svar_frag ns==an secondary structure element; used by N15
-c
-        i=1
-        ns1=ns
-        do while (i.lt.nres)
-          if (isec(i).gt.0) then
-           ns=ns+1
-           svar_frag(ns,1)=i1
-           svar_frag(ns,2)=i
-           i=i+1
-           do while (isec(i).gt.0.and.isec(i-1).eq.isec(i)
-     &                         .and.i.le.nres)
-             i=i+1
-           enddo
-           svar_frag(ns,3)=i-1
-           if (svar_frag(ns,3)-svar_frag(ns,2).lt.1) ns=ns-1
-          endif
-          if (isec(i).eq.0) i=i+1
-        enddo
-cd        write(iout,'(4i5)') (i,(svar_frag(i,ii),ii=1,3),i=ns1+1,ns)
-
-c
-c avar_frag nb==any pair of beta strands; used by N17
-c
-        do j=1,nbfrag
-             nb=nb+1
-             avar_frag(nb,1)=i1
-             do i=1,4
-               avar_frag(nb,i+1)=bfrag(i,j)
-             enddo
-        enddo
-
-      enddo
-
-      return
-      end
diff --git a/source/unres/src_CSA/newconf.o b/source/unres/src_CSA/newconf.o
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