source/unres/src_CSA/csa.f

   1       subroutine make_array
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.IOUNITS'
   5       include 'COMMON.CHAIN'
   6       include 'COMMON.INTERACT'
   7       include 'COMMON.CSA'
   8
   9 ccccccccccccccccccccccccc
  10 c Level-2: group
  11 ccccccccccccccccccccccccc
  12
  13       indg=0
  14       do k=1,numch
  15 ccccccccccccccccccccccccccccccccccccccccc
  16 ! Groups the THETAs and the GAMMAs
  17        do j=2,nres-1
  18          indg=indg+1
  19          if (j.lt.nres-1) then
  20            ngroup(indg)=2
  21          else
  22            ngroup(indg)=1
  23          endif
  24          do i=1,ngroup(indg)
  25           igroup(1,i,indg)=i
  26           igroup(2,i,indg)=j
  27           igroup(3,i,indg)=k
  28          enddo
  29        enddo
  30 ccccccccccccccccccccccccccccccccccccccccc
  31       enddo
  32 ! Groups the ALPHAs and the BETAs
  33       do k=1,numch
  34        do j=2,nres-1
  35         if(itype(j).ne.10) then
  36          indg=indg+1
  37          ngroup(indg)=2
  38          do i=1,ngroup(indg)
  39           igroup(1,i,indg)=i+2
  40           igroup(2,i,indg)=j
  41           igroup(3,i,indg)=k
  42          enddo
  43         endif
  44        enddo
  45       enddo
  46
  47       ntotgr=indg
  48       write(iout,*)
  49       write(iout,*) "# of groups: ",ntotgr
  50       do i=1,ntotgr
  51        write(iout,41) i,ngroup(i),((igroup(k,j,i),k=1,3),j=1,ngroup(i))
  52       enddo
  53 !      close(iout)
  54
  55    40 format(i3,3x,3i3)
  56    41 format(2i3,3x,6(3i3,2x))
  57
  58       return
  59       end
  60 ccccccccccccccccccccccccccccccccccccccccccccccccc
  61 ccccccccccccccccccccccccccccccccccccccccccccccccc
  62       subroutine make_ranvar(n,m,idum)
  63       implicit real*8 (a-h,o-z)
  64       include 'DIMENSIONS'
  65       include 'COMMON.IOUNITS'
  66       include 'COMMON.CHAIN'
  67       include 'COMMON.VAR'
  68       include 'COMMON.BANK'
  69 c al      m=0
  70       print *,'HOHOHOHO Make_RanVar!!!!!',n,m
  71       itrial=0
  72       do while(m.lt.n .and. itrial.le.10000)
  73         itrial=itrial+1
  74         jeden=1
  75         call gen_rand_conf(jeden,*10)
  76         call intout
  77         m=m+1
  78         do j=2,nres-1
  79           dihang_in(1,j,1,m)=theta(j+1)
  80           dihang_in(2,j,1,m)=phi(j+2)
  81           dihang_in(3,j,1,m)=alph(j)
  82           dihang_in(4,j,1,m)=omeg(j)
  83         enddo
  84         dihang_in(2,nres-1,1,m)=0.0d0
  85         goto 20
  86   10    write (iout,*) 'Failed to generate conformation #',m+1,
  87      &   ' itrial=',itrial
  88   20    continue
  89       enddo
  90       print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
  91
  92       return
  93       end
  94 ccccccccccccccccccccccccccccccccccccccccccccccccc
  95 ccccccccccccccccccccccccccccccccccccccccccccccccc
  96       subroutine make_ranvar_reg(n,idum)
  97       implicit real*8 (a-h,o-z)
  98       include 'DIMENSIONS'
  99       include 'COMMON.IOUNITS'
 100       include 'COMMON.CHAIN'
 101       include 'COMMON.VAR'
 102       include 'COMMON.BANK'
 103       include 'COMMON.GEO'
 104       m=0
 105       print *,'HOHOHOHO Make_RanVar_reg!!!!!'
 106       itrial=0
 107       do while(m.lt.n .and. itrial.le.10000)
 108         itrial=itrial+1
 109         jeden=1
 110         call gen_rand_conf(jeden,*10)
 111 !        call intout
 112         m=m+1
 113         do j=2,nres-1
 114           dihang_in(1,j,1,m)=theta(j+1)
 115           dihang_in(2,j,1,m)=phi(j+2)
 116           dihang_in(3,j,1,m)=alph(j)
 117           dihang_in(4,j,1,m)=omeg(j)
 118           if(m.le.n*0.1) then
 119            dihang_in(1,j,1,m)=90.0*deg2rad
 120            dihang_in(2,j,1,m)=50.0*deg2rad
 121           endif
 122         enddo
 123         dihang_in(2,nres-1,1,m)=0.0d0
 124         goto 20
 125   10    write (iout,*) 'Failed to generate conformation #',m+1,
 126      &   ' itrial=',itrial
 127   20    continue
 128       enddo
 129       print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
 130
 131       return
 132       end
 133 ccccccccccccccccccccccccccccccccccccccccccccccccc
 134 ccccccccccccccccccccccccccccccccccccccccccccccccc
 135       subroutine from_pdb(n,idum)
 136 c This subroutine stores the UNRES int variables generated from
 137 c subroutine readpdb into the 1st conformation of in dihang_in.
 138 c Subsequent n-1 conformations of dihang_in have identical values
 139 c of theta and phi as the 1st conformation but random values for
 140 c alph and omeg.
 141 c The array cref (also generated from subroutine readpdb) is stored
 142 c to crefjlee to be used for rmsd calculation in CSA, if necessary.
 143       implicit real*8 (a-h,o-z)
 144       include 'DIMENSIONS'
 145       include 'COMMON.IOUNITS'
 146       include 'COMMON.CHAIN'
 147       include 'COMMON.VAR'
 148       include 'COMMON.BANK'
 149       include 'COMMON.GEO'
 150
 151       m=1
 152       do j=2,nres-1
 153         dihang_in(1,j,1,m)=theta(j+1)
 154         dihang_in(2,j,1,m)=phi(j+2)
 155         dihang_in(3,j,1,m)=alph(j)
 156         dihang_in(4,j,1,m)=omeg(j)
 157       enddo
 158       dihang_in(2,nres-1,1,k)=0.0d0
 159
 160       do m=2,n
 161        do k=2,nres-1
 162         dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
 163         dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
 164         if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then
 165          dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
 166          dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad
 167         endif
 168         if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then
 169          dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
 170          dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad
 171         endif
 172        enddo
 173       enddo
 174
 175 c Store cref to crefjlee (they are in COMMON.CHAIN).
 176       do k=1,2*nres
 177        do kk=1,3
 178         crefjlee(kk,k)=cref(kk,k)
 179        enddo
 180       enddo
 181
 182       open(icsa_native_int,file=csa_native_int,status="old")
 183       do m=1,n
 184          write(icsa_native_int,*) m,e
 185          write(icsa_native_int,200)
 186      &    (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
 187          write(icsa_native_int,200)
 188      &    (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
 189          write(icsa_native_int,200)
 190      &    (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
 191          write(icsa_native_int,200)
 192      &    (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
 193       enddo
 194
 195       do k=1,nres
 196        write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 197       enddo
 198       close(icsa_native_int)
 199
 200   200 format (8f10.4)
 201
 202       return
 203       end
 204 ccccccccccccccccccccccccccccccccccccccccccccccccc
 205 ccccccccccccccccccccccccccccccccccccccccccccccccc
 206       subroutine from_int(n,mm,idum)
 207       implicit real*8 (a-h,o-z)
 208       include 'DIMENSIONS'
 209       include 'COMMON.IOUNITS'
 210       include 'COMMON.CHAIN'
 211       include 'COMMON.VAR'
 212       include 'COMMON.INTERACT'
 213       include 'COMMON.BANK'
 214       include 'COMMON.GEO'
 215       include 'COMMON.CONTACTS'
 216       integer ilen
 217       external ilen
 218       logical fail
 219       double precision energia(0:n_ene)
 220
 221       open(icsa_native_int,file=csa_native_int,status="old")
 222       read (icsa_native_int,*)
 223       call read_angles(icsa_native_int,*10)
 224       goto 11
 225    10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",
 226      &  csa_native_int(:ilen(csa_native_int))
 227    11 continue
 228       call intout
 229       do j=2,nres-1
 230         dihang_in(1,j,1,1)=theta(j+1)
 231         dihang_in(2,j,1,1)=phi(j+2)
 232         dihang_in(3,j,1,1)=alph(j)
 233         dihang_in(4,j,1,1)=omeg(j)
 234       enddo
 235       dihang_in(2,nres-1,1,1)=0.0d0
 236
 237 c         read(icsa_native_int,*) ind,e
 238 c         read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
 239 c         read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
 240 c         read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
 241 c         read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
 242 c         dihang_in(2,nres-1,1,1)=0.d0
 243
 244          maxsi=100
 245          maxcount_fail=100
 246
 247          do m=mm+2,n
 248 c          do k=2,nres-1
 249 c           dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
 250 c           dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
 251 c           if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
 252 c            dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
 253 c           endif
 254 c           if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
 255 c            dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
 256 c           endif
 257 c          enddo
 258 c           call intout
 259            fail=.true.
 260
 261            icount_fail=0
 262
 263            DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
 264
 265            do i=nnt,nct
 266              if (itype(i).ne.10) then
 267 cd             print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
 268                fail=.true.
 269                ii=0
 270                do while (fail .and. ii .le. maxsi)
 271                  call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
 272                  ii = ii+1
 273                enddo
 274              endif
 275            enddo
 276            call chainbuild
 277            call etotal(energia(0))
 278            fail = (energia(0).ge.1.0d20)
 279            icount_fail=icount_fail+1
 280
 281            ENDDO
 282
 283            if (icount_fail.gt.maxcount_fail) then
 284              write (iout,*)
 285      &       'Failed to generate non-overlaping near-native conf.',
 286      &       m
 287            endif
 288
 289            do j=2,nres-1
 290              dihang_in(1,j,1,m)=theta(j+1)
 291              dihang_in(2,j,1,m)=phi(j+2)
 292              dihang_in(3,j,1,m)=alph(j)
 293              dihang_in(4,j,1,m)=omeg(j)
 294            enddo
 295            dihang_in(2,nres-1,1,m)=0.0d0
 296          enddo
 297
 298 c      do m=1,n
 299 c        write(icsa_native_int,*) m,e
 300 c         write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
 301 c         write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
 302 c         write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
 303 c         write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
 304 c      enddo
 305 c     close(icsa_native_int)
 306
 307 c      do m=mm+2,n
 308 c       do i=1,4
 309 c        do j=2,nres-1
 310 c         dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
 311 c        enddo
 312 c       enddo
 313 c      enddo
 314
 315       call dihang_to_c(dihang_in(1,1,1,1))
 316
 317 c Store c to cref (they are in COMMON.CHAIN).
 318       do k=1,2*nres
 319        do kk=1,3
 320         crefjlee(kk,k)=c(kk,k)
 321        enddo
 322       enddo
 323
 324       call contact(.true.,ncont_ref,icont_ref,co)
 325
 326 c      do k=1,nres
 327 c       write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 328 c      enddo
 329       close(icsa_native_int)
 330
 331   200 format (8f10.4)
 332
 333       return
 334       end
 335 ccccccccccccccccccccccccccccccccccccccccccccccccc
 336 ccccccccccccccccccccccccccccccccccccccccccccccccc
 337       subroutine dihang_to_c(aarray)
 338       implicit real*8 (a-h,o-z)
 339       include 'DIMENSIONS'
 340       include 'COMMON.CSA'
 341       include 'COMMON.BANK'
 342       include 'COMMON.CHAIN'
 343       include 'COMMON.GEO'
 344       include 'COMMON.VAR'
 345
 346       dimension aarray(mxang,maxres,mxch)
 347
 348 c     do i=4,nres
 349 c      phi(i)=dihang_in(1,i-2,1,1)
 350 c     enddo
 351       do i=2,nres-1
 352        theta(i+1)=aarray(1,i,1)
 353        phi(i+2)=aarray(2,i,1)
 354        alph(i)=aarray(3,i,1)
 355        omeg(i)=aarray(4,i,1)
 356       enddo
 357
 358       call chainbuild
 359
 360       return
 361       end
 362 ccccccccccccccccccccccccccccccccccccccccccccccccc
 363 ccccccccccccccccccccccccccccccccccccccccccccccccc