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