--- /dev/null
+ subroutine make_array
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CSA'
+
+ccccccccccccccccccccccccc
+c Level-2: group
+ccccccccccccccccccccccccc
+
+ indg=0
+ do k=1,numch
+ccccccccccccccccccccccccccccccccccccccccc
+! Groups the THETAs and the GAMMAs
+ do j=2,nres-1
+ indg=indg+1
+ if (j.lt.nres-1) then
+ ngroup(indg)=2
+ else
+ ngroup(indg)=1
+ endif
+ do i=1,ngroup(indg)
+ igroup(1,i,indg)=i
+ igroup(2,i,indg)=j
+ igroup(3,i,indg)=k
+ enddo
+ enddo
+ccccccccccccccccccccccccccccccccccccccccc
+ enddo
+! Groups the ALPHAs and the BETAs
+ do k=1,numch
+ do j=2,nres-1
+ if(itype(j).ne.10) then
+ indg=indg+1
+ ngroup(indg)=2
+ do i=1,ngroup(indg)
+ igroup(1,i,indg)=i+2
+ igroup(2,i,indg)=j
+ igroup(3,i,indg)=k
+ enddo
+ endif
+ enddo
+ enddo
+
+ ntotgr=indg
+ write(iout,*)
+ write(iout,*) "# of groups: ",ntotgr
+ do i=1,ntotgr
+ write(iout,41) i,ngroup(i),((igroup(k,j,i),k=1,3),j=1,ngroup(i))
+ enddo
+! close(iout)
+
+ 40 format(i3,3x,3i3)
+ 41 format(2i3,3x,6(3i3,2x))
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine make_ranvar(n,m,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+c al m=0
+ print *,'HOHOHOHO Make_RanVar!!!!!',n,m
+ itrial=0
+ do while(m.lt.n .and. itrial.le.10000)
+ itrial=itrial+1
+ jeden=1
+ call gen_rand_conf(jeden,*10)
+ call intout
+ m=m+1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ goto 20
+ 10 write (iout,*) 'Failed to generate conformation #',m+1,
+ & ' itrial=',itrial
+ 20 continue
+ enddo
+ print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine make_ranvar_reg(n,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+ m=0
+ print *,'HOHOHOHO Make_RanVar_reg!!!!!'
+ itrial=0
+ do while(m.lt.n .and. itrial.le.10000)
+ itrial=itrial+1
+ jeden=1
+ call gen_rand_conf(jeden,*10)
+! call intout
+ m=m+1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ if(m.le.n*0.1) then
+ dihang_in(1,j,1,m)=90.0*deg2rad
+ dihang_in(2,j,1,m)=50.0*deg2rad
+ endif
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ goto 20
+ 10 write (iout,*) 'Failed to generate conformation #',m+1,
+ & ' itrial=',itrial
+ 20 continue
+ enddo
+ print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine from_pdb(n,idum)
+c This subroutine stores the UNRES int variables generated from
+c subroutine readpdb into the 1st conformation of in dihang_in.
+c Subsequent n-1 conformations of dihang_in have identical values
+c of theta and phi as the 1st conformation but random values for
+c alph and omeg.
+c The array cref (also generated from subroutine readpdb) is stored
+c to crefjlee to be used for rmsd calculation in CSA, if necessary.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+
+ m=1
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,k)=0.0d0
+
+ do m=2,n
+ do k=2,nres-1
+ dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
+ dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
+ if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then
+ dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
+ dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad
+ endif
+ if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then
+ dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
+ dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad
+ endif
+ enddo
+ enddo
+
+c Store cref to crefjlee (they are in COMMON.CHAIN).
+ do k=1,2*nres
+ do kk=1,3
+ crefjlee(kk,k)=cref(kk,k)
+ enddo
+ enddo
+
+ open(icsa_native_int,file=csa_native_int,status="old")
+ do m=1,n
+ write(icsa_native_int,*) m,e
+ write(icsa_native_int,200)
+ & (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
+ write(icsa_native_int,200)
+ & (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
+ write(icsa_native_int,200)
+ & (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
+ write(icsa_native_int,200)
+ & (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
+ enddo
+
+ do k=1,nres
+ write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
+ enddo
+ close(icsa_native_int)
+
+ 200 format (8f10.4)
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine from_int(n,mm,idum)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.BANK'
+ include 'COMMON.GEO'
+ include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
+ integer ilen
+ external ilen
+ logical fail
+ double precision energia(0:n_ene)
+
+ open(icsa_native_int,file=csa_native_int,status="old")
+ read (icsa_native_int,*)
+ call read_angles(icsa_native_int,*10)
+ goto 11
+ 10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",
+ & csa_native_int(:ilen(csa_native_int))
+ 11 continue
+ call intout
+ do j=2,nres-1
+ dihang_in(1,j,1,1)=theta(j+1)
+ dihang_in(2,j,1,1)=phi(j+2)
+ dihang_in(3,j,1,1)=alph(j)
+ dihang_in(4,j,1,1)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,1)=0.0d0
+
+c read(icsa_native_int,*) ind,e
+c read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
+c read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
+c read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
+c read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
+c dihang_in(2,nres-1,1,1)=0.d0
+
+ maxsi=100
+ maxcount_fail=100
+
+ do m=mm+2,n
+c do k=2,nres-1
+c dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
+c dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
+c if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
+c dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
+c endif
+c if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
+c dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
+c endif
+c enddo
+c call intout
+ fail=.true.
+
+ icount_fail=0
+
+ DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
+
+ do i=nnt,nct
+ if (itype(i).ne.10) then
+cd print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
+ fail=.true.
+ ii=0
+ do while (fail .and. ii .le. maxsi)
+ call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
+ ii = ii+1
+ enddo
+ endif
+ enddo
+ call chainbuild
+ call etotal(energia(0))
+ fail = (energia(0).ge.1.0d20)
+ icount_fail=icount_fail+1
+
+ ENDDO
+
+ if (icount_fail.gt.maxcount_fail) then
+ write (iout,*)
+ & 'Failed to generate non-overlaping near-native conf.',
+ & m
+ endif
+
+ do j=2,nres-1
+ dihang_in(1,j,1,m)=theta(j+1)
+ dihang_in(2,j,1,m)=phi(j+2)
+ dihang_in(3,j,1,m)=alph(j)
+ dihang_in(4,j,1,m)=omeg(j)
+ enddo
+ dihang_in(2,nres-1,1,m)=0.0d0
+ enddo
+
+c do m=1,n
+c write(icsa_native_int,*) m,e
+c write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
+c write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
+c write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
+c write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
+c enddo
+c close(icsa_native_int)
+
+c do m=mm+2,n
+c do i=1,4
+c do j=2,nres-1
+c dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
+c enddo
+c enddo
+c enddo
+
+ call dihang_to_c(dihang_in(1,1,1,1))
+
+c Store c to cref (they are in COMMON.CHAIN).
+ do k=1,2*nres
+ do kk=1,3
+ crefjlee(kk,k)=c(kk,k)
+ enddo
+ enddo
+
+ call contact(.true.,ncont_ref,icont_ref,co)
+
+c do k=1,nres
+c write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
+c enddo
+ close(icsa_native_int)
+
+ 200 format (8f10.4)
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ subroutine dihang_to_c(aarray)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CSA'
+ include 'COMMON.BANK'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+
+ dimension aarray(mxang,maxres,mxch)
+
+c do i=4,nres
+c phi(i)=dihang_in(1,i-2,1,1)
+c enddo
+ do i=2,nres-1
+ theta(i+1)=aarray(1,i,1)
+ phi(i+2)=aarray(2,i,1)
+ alph(i)=aarray(3,i,1)
+ omeg(i)=aarray(4,i,1)
+ enddo
+
+ call chainbuild
+
+ return
+ end
+ccccccccccccccccccccccccccccccccccccccccccccccccc
+ccccccccccccccccccccccccccccccccccccccccccccccccc
projects / unres.git / blobdiff