From 3043eac1e02dd585f1bd2908c9cddeb2e2dc50aa Mon Sep 17 00:00:00 2001 From: Adam Liwo Date: Thu, 14 Jun 2012 16:16:07 -0400 Subject: [PATCH] 6/14/12 by Adam - changes committed --- source/unres/src_CSA/MP.o | Bin 60320 -> 0 bytes source/unres/src_CSA/TMscore_subroutine.o | Bin 31448 -> 0 bytes source/unres/src_CSA/arcos.o | Bin 1728 -> 0 bytes source/unres/src_CSA/banach.o | Bin 9648 -> 0 bytes source/unres/src_CSA/bank.o | Bin 161560 -> 0 bytes source/unres/src_CSA/cartder.o | Bin 15072 -> 0 bytes source/unres/src_CSA/cartprint.o | Bin 4008 -> 0 bytes source/unres/src_CSA/chainbuild.o | Bin 21064 -> 0 bytes source/unres/src_CSA/checkder_p.o | Bin 56200 -> 0 bytes source/unres/src_CSA/cinfo.o | Bin 2064 -> 0 bytes source/unres/src_CSA/contact.o | Bin 11080 -> 0 bytes source/unres/src_CSA/convert.o | Bin 17192 -> 0 bytes source/unres/src_CSA/cored.o | Bin 80496 -> 0 bytes source/unres/src_CSA/csa.o | Bin 37952 -> 0 bytes source/unres/src_CSA/diff12.o | Bin 7008 -> 0 bytes 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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 deleted file mode 100644 index d022f17c21e88ab05a29fcc0cb844303254b0f16..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 126496 zcmdSC3z!tunK$0hgQ6iRRHDQX9V1>xHztFwNt1-eZmfoGAX(kj1hcL!tdmb8F^n<0 zGb1=N%1KQPV*&|DAR*ss)=eNz5;3TZnG4Pg;AH@n0lbWYN{fjjC=3_r@ArGpsjBW` zK;3Vj=l}iZd7!%9I(4q^dC%{?oKtru)02h{84`_{zaf#YM22`b1=nS72Gj{cpAh*( z_kQ%?#}L%W z`#ahEI35)xeU!OB&RjnWdNeZ3OYUF)mq|ayP`n&}VCbcWKEhn@G4zYf{fXwf$j~o0 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